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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -2438.041589 |
Energy at 298.15K | -2438.043668 |
HF Energy | -2437.773520 |
Nuclear repulsion energy | 100.428060 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3276 | 3068 | 4.51 | |||
2 | A' | 3161 | 2961 | 15.27 | |||
3 | A' | 2582 | 2418 | 20.08 | |||
4 | A' | 1548 | 1450 | 5.86 | |||
5 | A' | 1380 | 1292 | 14.03 | |||
6 | A' | 1052 | 985 | 18.20 | |||
7 | A' | 764 | 716 | 0.68 | |||
8 | A' | 605 | 567 | 0.12 | |||
9 | A" | 3286 | 3077 | 4.19 | |||
10 | A" | 1537 | 1439 | 3.08 | |||
11 | A" | 950 | 890 | 7.19 | |||
12 | A" | 230 | 215 | 6.95 |
A | B | C |
---|---|---|
3.20940 | 0.31167 | 0.30042 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | -0.031 | -0.421 | 0.000 |
C2 | -0.031 | 1.535 | 0.000 |
H3 | 1.412 | -0.550 | 0.000 |
H4 | -1.074 | 1.836 | 0.000 |
H5 | 0.453 | 1.911 | 0.895 |
H6 | 0.453 | 1.911 | -0.895 |
Se1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Se1 | 1.9564 | 1.4491 | 2.4870 | 2.5444 | 2.5444 | C2 | 1.9564 | 2.5357 | 1.0860 | 1.0845 | 1.0845 | H3 | 1.4491 | 2.5357 | 3.4463 | 2.7883 | 2.7883 | H4 | 2.4870 | 1.0860 | 3.4463 | 1.7719 | 1.7719 | H5 | 2.5444 | 1.0845 | 2.7883 | 1.7719 | 1.7894 | H6 | 2.5444 | 1.0845 | 2.7883 | 1.7719 | 1.7894 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 106.100 | Se1 | C2 | H5 | 110.268 | |
Se1 | C2 | H6 | 110.268 | C2 | Se1 | H3 | 95.083 | |
H4 | C2 | H5 | 109.448 | H4 | C2 | H6 | 109.448 | |
H5 | C2 | H6 | 111.174 |