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 | -2440.512126 |
Energy at 298.15K | -2440.514156 |
HF Energy | -2440.051007 |
Nuclear repulsion energy | 100.847908 |
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' | 3214 | 3058 | 3.03 | |||
2 | A' | 3109 | 2958 | 13.89 | |||
3 | A' | 2522 | 2400 | 12.83 | |||
4 | A' | 1500 | 1428 | 6.38 | |||
5 | A' | 1333 | 1269 | 7.75 | |||
6 | A' | 1021 | 971 | 13.94 | |||
7 | A' | 732 | 696 | 0.42 | |||
8 | A' | 624 | 594 | 0.03 | |||
9 | A" | 3223 | 3066 | 2.07 | |||
10 | A" | 1486 | 1414 | 3.77 | |||
11 | A" | 937 | 892 | 6.69 | |||
12 | A" | 203 | 193 | 5.11 |
A | B | C |
---|---|---|
3.20762 | 0.31531 | 0.30371 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | -0.031 | -0.418 | 0.000 |
C2 | -0.031 | 1.523 | 0.000 |
H3 | 1.415 | -0.536 | 0.000 |
H4 | -1.076 | 1.816 | 0.000 |
H5 | 0.452 | 1.901 | 0.893 |
H6 | 0.452 | 1.901 | -0.893 |
Se1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Se1 | 1.9408 | 1.4513 | 2.4665 | 2.5314 | 2.5314 | C2 | 1.9408 | 2.5160 | 1.0853 | 1.0836 | 1.0836 | H3 | 1.4513 | 2.5160 | 3.4262 | 2.7684 | 2.7684 | H4 | 2.4665 | 1.0853 | 3.4262 | 1.7718 | 1.7718 | H5 | 2.5314 | 1.0836 | 2.7684 | 1.7718 | 1.7869 | H6 | 2.5314 | 1.0836 | 2.7684 | 1.7718 | 1.7869 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 105.690 | Se1 | C2 | H5 | 110.415 | |
Se1 | C2 | H6 | 110.415 | C2 | Se1 | H3 | 94.656 | |
H4 | C2 | H5 | 109.552 | H4 | C2 | H6 | 109.552 | |
H5 | C2 | H6 | 111.072 |