ncpchem

You've loaded an old revision of the document! If you save it, you will create a new version with this data.

===== Working title: re_2010_01b =====
{{:ncpchem:re_2010_01b.png?180|Working title: re_2010_01b}}

===== B3LYP equilibrium structure =====

<file txt re_2010_01b.xyz>
18

H           1.998052   -0.023833   -0.320343
C           1.126239   -0.194236    0.337077
C           1.052464   -1.685296    0.695707
S          -0.680831   -2.076946    1.161897
O          -0.024317    0.091346   -0.449660
C           1.220571    0.737722    1.543096
Re         -1.834085   -0.567343   -0.321856
O          -3.205009   -0.922128    0.622350
O          -2.112346   -1.134291   -1.893354
C          -2.269446    1.516581   -0.316773
H          -3.336001    1.669314   -0.537049
H          -2.044222    1.890028    0.695806
H          -1.627604    2.025474   -1.047249
H           1.343254   -2.310229   -0.161890
H           1.697512   -1.933478    1.552811
H           0.398003    0.554634    2.252872
H           2.175776    0.583684    2.071089
H           1.175851    1.786936    1.213158
</file>

===== B3LYP infrared spectrum =====

The most intense mode is at 1025.7 cm<sub>-1</sup>

Edit summary

Note: By editing this page you agree to license your content under the following license: CC Attribution-Share Alike 4.0 International