===== CHFClBr B3LYP/cc-pVTZ equilibrium structure =====
Center Atomic Atomic Coordinates (Angstroms)
Number Number Type X Y Z
---------------------------------------------------------------------
1 1 0 0.798116 0.872231 0.154514
2 6 0 0.023950 0.117874 0.084708
3 9 0 -1.111896 0.565832 0.648492
4 17 0 0.577722 -1.342224 0.932699
5 35 0 -0.287901 -0.213713 -1.820413
===== CHFClBr B3LYP/cc-pVTZ frequencies and displacement vectors =====
Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
activities (A**4/AMU), depolarization ratios for plane and unpolarized
incident light, reduced masses (AMU), force constants (mDyne/A),
and normal coordinates:
1 2 3 4 5
A A A A A
Frequencies --- 217.7274 307.2358 418.9151 642.1984 744.2165
Reduced masses --- 26.6781 21.0297 17.6804 5.6584 8.1195
Force constants --- 0.7451 1.1696 1.8281 1.3749 2.6496
IR Intensities --- 0.0396 0.3836 0.7983 68.0750 204.2567
Coord Atom Element:
1 1 1 0.22193 -0.23182 0.26586 0.16141 -0.11976
2 1 1 -0.38554 0.14220 0.21344 0.48345 0.57498
3 1 1 -0.14478 -0.10798 -0.21861 0.59572 -0.29857
1 2 6 0.16900 -0.20137 0.41305 0.28209 -0.08001
2 2 6 -0.33806 0.08928 0.04415 0.35621 0.53525
3 2 6 -0.03455 0.17594 -0.22414 0.40166 -0.47770
1 3 9 0.18855 0.08205 0.31504 -0.05443 -0.00127
2 3 9 -0.26817 -0.03305 -0.57677 -0.04967 -0.06353
3 3 9 -0.09743 0.85589 -0.03385 -0.06897 0.07368
1 4 17 0.07807 -0.12636 -0.29016 -0.01033 0.01848
2 4 17 -0.06224 0.13676 0.28486 -0.05745 -0.15938
3 4 17 0.64182 -0.01729 -0.08711 -0.00041 0.09646
1 5 35 -0.10851 0.06982 -0.01348 -0.02727 0.00581
2 5 35 0.14847 -0.06803 0.00319 -0.02292 -0.00282
3 5 35 -0.25383 -0.22376 0.08362 -0.05190 0.01597
6 7 8 9
A A A A
Frequencies --- 1092.3316 1215.3124 1327.9958 3150.4025
Reduced masses --- 11.3289 1.0943 1.1154 1.0885
Force constants --- 7.9643 0.9523 1.1590 6.3652
IR Intensities --- 195.3308 67.6848 12.2205 1.5169
Coord Atom Element:
1 1 1 0.45503 0.20721 0.68282 0.71579
2 1 1 -0.01697 -0.32125 -0.62573 0.69051
3 1 1 0.02379 0.92016 -0.36524 0.05917
1 2 6 0.65141 -0.03494 -0.02777 -0.06129
2 2 6 -0.19587 0.01536 0.07512 -0.05964
3 2 6 -0.31465 -0.07250 0.03112 -0.00513
1 3 9 -0.41571 0.01380 -0.03091 -0.00003
2 3 9 0.13295 -0.00292 -0.02105 0.00044
3 3 9 0.19957 0.00775 0.00180 0.00011
1 4 17 -0.00427 0.00369 0.00361 0.00022
2 4 17 -0.00216 0.01305 0.00366 0.00016
3 4 17 0.00540 0.00006 -0.00220 -0.00002
1 5 35 -0.00289 -0.00229 0.00134 0.00009
2 5 35 -0.00105 -0.00331 0.00001 0.00007
3 5 35 -0.00290 -0.00262 0.00047 0.00001