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 | -2440.592916 |
Energy at 298.15K | -2440.594957 |
HF Energy | -2440.094347 |
Nuclear repulsion energy | 100.885630 |
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' | 3185 | 3020 | 5.03 | |||
2 | A' | 3112 | 2951 | 17.15 | |||
3 | A' | 2516 | 2386 | 21.55 | |||
4 | A' | 1512 | 1434 | 6.09 | |||
5 | A' | 1347 | 1277 | 8.99 | |||
6 | A' | 1024 | 971 | 15.88 | |||
7 | A' | 731 | 693 | 0.43 | |||
8 | A' | 617 | 585 | 0.03 | |||
9 | A" | 3195 | 3030 | 3.82 | |||
10 | A" | 1499 | 1421 | 3.91 | |||
11 | A" | 929 | 881 | 6.20 | |||
12 | A" | 209 | 198 | 4.80 |
A | B | C |
---|---|---|
3.22317 | 0.31527 | 0.30370 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | -0.031 | -0.418 | 0.000 |
C2 | -0.031 | 1.524 | 0.000 |
H3 | 1.413 | -0.542 | 0.000 |
H4 | -1.072 | 1.821 | 0.000 |
H5 | 0.451 | 1.902 | 0.891 |
H6 | 0.451 | 1.902 | -0.891 |
Se1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Se1 | 1.9422 | 1.4497 | 2.4694 | 2.5319 | 2.5319 | C2 | 1.9422 | 2.5204 | 1.0828 | 1.0810 | 1.0810 | H3 | 1.4497 | 2.5204 | 3.4293 | 2.7735 | 2.7735 | H4 | 2.4694 | 1.0828 | 3.4293 | 1.7662 | 1.7662 | H5 | 2.5319 | 1.0810 | 2.7735 | 1.7662 | 1.7812 | H6 | 2.5319 | 1.0810 | 2.7735 | 1.7662 | 1.7812 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 105.919 | Se1 | C2 | H5 | 110.495 | |
Se1 | C2 | H6 | 110.495 | C2 | Se1 | H3 | 94.878 | |
H4 | C2 | H5 | 109.427 | H4 | C2 | H6 | 109.427 | |
H5 | C2 | H6 | 110.947 |