Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2479.483683 |
Energy at 298.15K | -2479.487818 |
HF Energy | -2479.036199 |
Nuclear repulsion energy | 186.468685 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3215 | 3056 | 6.95 | |||
2 | A1 | 3092 | 2938 | 21.92 | |||
3 | A1 | 1483 | 1409 | 0.10 | |||
4 | A1 | 1333 | 1267 | 2.67 | |||
5 | A1 | 985 | 936 | 17.39 | |||
6 | A1 | 625 | 594 | 0.19 | |||
7 | A1 | 216 | 206 | 0.00 | |||
8 | A2 | 3211 | 3051 | 0.00 | |||
9 | A2 | 1460 | 1388 | 0.00 | |||
10 | A2 | 908 | 863 | 0.00 | |||
11 | A2 | 159 | 151 | 0.00 | |||
12 | B1 | 3204 | 3045 | 16.22 | |||
13 | B1 | 1470 | 1397 | 13.16 | |||
14 | B1 | 939 | 893 | 10.85 | |||
15 | B1 | 162 | 154 | 0.39 | |||
16 | B2 | 3216 | 3056 | 1.58 | |||
17 | B2 | 3096 | 2943 | 21.80 | |||
18 | B2 | 1475 | 1402 | 15.65 | |||
19 | B2 | 1308 | 1243 | 10.69 | |||
20 | B2 | 868 | 825 | 0.54 | |||
21 | B2 | 642 | 610 | 1.40 |
A | B | C |
---|---|---|
0.37269 | 0.23207 | 0.15143 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.478 |
C2 | 0.000 | 1.443 | -0.825 |
C3 | 0.000 | -1.443 | -0.825 |
H4 | 0.000 | 2.391 | -0.267 |
H5 | 0.000 | -2.391 | -0.267 |
H6 | 0.901 | 1.396 | -1.454 |
H7 | -0.901 | 1.396 | -1.454 |
H8 | -0.901 | -1.396 | -1.454 |
H9 | 0.901 | -1.396 | -1.454 |
Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.9443 | 1.9443 | 2.5047 | 2.5047 | 2.5486 | 2.5486 | 2.5486 | 2.5486 | C2 | 1.9443 | 2.8862 | 1.1001 | 3.8747 | 1.1003 | 1.1003 | 3.0447 | 3.0447 | C3 | 1.9443 | 2.8862 | 3.8747 | 1.1001 | 3.0447 | 3.0447 | 1.1003 | 1.1003 | H4 | 2.5047 | 1.1001 | 3.8747 | 4.7825 | 1.7921 | 1.7921 | 4.0702 | 4.0702 | H5 | 2.5047 | 3.8747 | 1.1001 | 4.7825 | 4.0702 | 4.0702 | 1.7921 | 1.7921 | H6 | 2.5486 | 1.1003 | 3.0447 | 1.7921 | 4.0702 | 1.8030 | 3.3240 | 2.7925 | H7 | 2.5486 | 1.1003 | 3.0447 | 1.7921 | 4.0702 | 1.8030 | 2.7925 | 3.3240 | H8 | 2.5486 | 3.0447 | 1.1003 | 4.0702 | 1.7921 | 3.3240 | 2.7925 | 1.8030 | H9 | 2.5486 | 3.0447 | 1.1003 | 4.0702 | 1.7921 | 2.7925 | 3.3240 | 1.8030 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 107.448 | Se1 | C2 | H6 | 110.585 | |
Se1 | C2 | H7 | 110.585 | Se1 | C3 | H5 | 107.448 | |
Se1 | C3 | H8 | 110.585 | Se1 | C3 | H9 | 110.585 | |
C2 | Se1 | C3 | 95.839 | H4 | C2 | H6 | 109.066 | |
H4 | C2 | H7 | 109.066 | H5 | C3 | H8 | 109.066 | |
H5 | C3 | H9 | 109.066 | H6 | C2 | H7 | 110.029 | |
H8 | C3 | H9 | 110.029 |