Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -2428.601846 |
Energy at 298.15K | -2428.603896 |
HF Energy | -2428.451535 |
Nuclear repulsion energy | 98.581755 |
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 | 3069 | 5.28 | |||
2 | A' | 3126 | 2985 | 16.10 | |||
3 | A' | 2213 | 2113 | 68.73 | |||
4 | A' | 1579 | 1508 | 10.34 | |||
5 | A' | 1435 | 1370 | 7.03 | |||
6 | A' | 1056 | 1008 | 30.84 | |||
7 | A' | 724 | 691 | 2.99 | |||
8 | A' | 598 | 571 | 0.01 | |||
9 | A" | 3222 | 3076 | 8.03 | |||
10 | A" | 1569 | 1498 | 8.69 | |||
11 | A" | 969 | 925 | 9.83 | |||
12 | A" | 215 | 205 | 6.97 |
A | B | C |
---|---|---|
3.12660 | 0.30012 | 0.28899 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | -0.032 | -0.430 | 0.000 |
C2 | -0.032 | 1.565 | 0.000 |
H3 | 1.454 | -0.552 | 0.000 |
H4 | -1.079 | 1.873 | 0.000 |
H5 | 0.456 | 1.950 | 0.895 |
H6 | 0.456 | 1.950 | -0.895 |
Se1 | C2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
Se1 | 1.9946 | 1.4912 | 2.5293 | 2.5888 | 2.5888 | C2 | 1.9946 | 2.5865 | 1.0910 | 1.0895 | 1.0895 | H3 | 1.4912 | 2.5865 | 3.5065 | 2.8386 | 2.8386 | H4 | 2.5293 | 1.0910 | 3.5065 | 1.7779 | 1.7779 | H5 | 2.5888 | 1.0895 | 2.8386 | 1.7779 | 1.7895 | H6 | 2.5888 | 1.0895 | 2.8386 | 1.7779 | 1.7895 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 106.401 | Se1 | C2 | H5 | 110.703 | |
Se1 | C2 | H6 | 110.703 | C2 | Se1 | H3 | 94.705 | |
H4 | C2 | H5 | 109.254 | H4 | C2 | H6 | 109.254 | |
H5 | C2 | H6 | 110.425 |