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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -2479.867776 |
Energy at 298.15K | -2479.871858 |
HF Energy | -2479.140987 |
Nuclear repulsion energy | 187.326147 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3152 | 3016 | ||||
2 | A1 | 3070 | 2938 | ||||
3 | A1 | 1494 | 1430 | ||||
4 | A1 | 1333 | 1276 | ||||
5 | A1 | 975 | 933 | ||||
6 | A1 | 611 | 585 | ||||
7 | A1 | 212 | 203 | ||||
8 | A2 | 3149 | 3013 | ||||
9 | A2 | 1475 | 1411 | ||||
10 | A2 | 893 | 855 | ||||
11 | A2 | 153 | 146 | ||||
12 | B1 | 3142 | 3007 | ||||
13 | B1 | 1484 | 1420 | ||||
14 | B1 | 926 | 886 | ||||
15 | B1 | 150 | 144 | ||||
16 | B2 | 3153 | 3017 | ||||
17 | B2 | 3074 | 2941 | ||||
18 | B2 | 1487 | 1423 | ||||
19 | B2 | 1309 | 1253 | ||||
20 | B2 | 852 | 815 | ||||
21 | B2 | 629 | 602 |
A | B | C |
---|---|---|
0.37599 | 0.23375 | 0.15249 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.476 |
C2 | 0.000 | 1.440 | -0.824 |
C3 | 0.000 | -1.440 | -0.824 |
H4 | 0.000 | 2.375 | -0.272 |
H5 | 0.000 | -2.375 | -0.272 |
H6 | 0.891 | 1.387 | -1.441 |
H7 | -0.891 | 1.387 | -1.441 |
H8 | -0.891 | -1.387 | -1.441 |
H9 | 0.891 | -1.387 | -1.441 |
Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.9402 | 1.9402 | 2.4903 | 2.4903 | 2.5285 | 2.5285 | 2.5285 | 2.5285 | C2 | 1.9402 | 2.8806 | 1.0853 | 3.8551 | 1.0852 | 1.0852 | 3.0282 | 3.0282 | C3 | 1.9402 | 2.8806 | 3.8551 | 1.0853 | 3.0282 | 3.0282 | 1.0852 | 1.0852 | H4 | 2.4903 | 1.0853 | 3.8551 | 4.7502 | 1.7706 | 1.7706 | 4.0391 | 4.0391 | H5 | 2.4903 | 3.8551 | 1.0853 | 4.7502 | 4.0391 | 4.0391 | 1.7706 | 1.7706 | H6 | 2.5285 | 1.0852 | 3.0282 | 1.7706 | 4.0391 | 1.7822 | 3.2975 | 2.7744 | H7 | 2.5285 | 1.0852 | 3.0282 | 1.7706 | 4.0391 | 1.7822 | 2.7744 | 3.2975 | H8 | 2.5285 | 3.0282 | 1.0852 | 4.0391 | 1.7706 | 3.2975 | 2.7744 | 1.7822 | H9 | 2.5285 | 3.0282 | 1.0852 | 4.0391 | 1.7706 | 2.7744 | 3.2975 | 1.7822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 107.402 | Se1 | C2 | H6 | 110.162 | |
Se1 | C2 | H7 | 110.162 | Se1 | C3 | H5 | 107.402 | |
Se1 | C3 | H8 | 110.162 | Se1 | C3 | H9 | 110.162 | |
C2 | Se1 | C3 | 95.863 | H4 | C2 | H6 | 109.329 | |
H4 | C2 | H7 | 109.329 | H5 | C3 | H8 | 109.329 | |
H5 | C3 | H9 | 109.329 | H6 | C2 | H7 | 110.398 | |
H8 | C3 | H9 | 110.398 |