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 | -2440.543723 |
Energy at 298.15K | -2440.545747 |
HF Energy | -2440.095037 |
Nuclear repulsion energy | 100.576985 |
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' | 3179 | 3038 | 4.53 | |||
2 | A' | 3087 | 2950 | 17.12 | |||
3 | A' | 2488 | 2378 | 18.20 | |||
4 | A' | 1509 | 1442 | 6.13 | |||
5 | A' | 1348 | 1288 | 8.51 | |||
6 | A' | 1023 | 977 | 13.59 | |||
7 | A' | 731 | 698 | 0.40 | |||
8 | A' | 615 | 588 | 0.04 | |||
9 | A" | 3188 | 3047 | 2.78 | |||
10 | A" | 1495 | 1429 | 3.74 | |||
11 | A" | 935 | 894 | 4.98 | |||
12 | A" | 197 | 188 | 3.76 |
A | B | C |
---|---|---|
3.19278 | 0.31361 | 0.30205 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | -0.031 | -0.419 | 0.000 |
C2 | -0.031 | 1.528 | 0.000 |
H3 | 1.420 | -0.545 | 0.000 |
H4 | -1.077 | 1.827 | 0.000 |
H5 | 0.454 | 1.906 | 0.895 |
H6 | 0.454 | 1.906 | -0.895 |
Se1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Se1 | 1.9478 | 1.4567 | 2.4774 | 2.5381 | 2.5381 | C2 | 1.9478 | 2.5304 | 1.0871 | 1.0854 | 1.0854 | H3 | 1.4567 | 2.5304 | 3.4432 | 2.7815 | 2.7815 | H4 | 2.4774 | 1.0871 | 3.4432 | 1.7747 | 1.7747 | H5 | 2.5381 | 1.0854 | 2.7815 | 1.7747 | 1.7892 | H6 | 2.5381 | 1.0854 | 2.7815 | 1.7747 | 1.7892 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 105.925 | Se1 | C2 | H5 | 110.342 | |
Se1 | C2 | H6 | 110.342 | C2 | Se1 | H3 | 94.927 | |
H4 | C2 | H5 | 109.544 | H4 | C2 | H6 | 109.544 | |
H5 | C2 | H6 | 111.012 |