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 | -2479.626588 |
Energy at 298.15K | -2479.630654 |
HF Energy | -2479.088598 |
Nuclear repulsion energy | 186.723235 |
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 | 3217 | 3049 | 8.56 | |||
2 | A1 | 3101 | 2939 | 24.61 | |||
3 | A1 | 1503 | 1424 | 0.38 | |||
4 | A1 | 1366 | 1294 | 4.62 | |||
5 | A1 | 1001 | 949 | 17.61 | |||
6 | A1 | 613 | 581 | 0.25 | |||
7 | A1 | 213 | 202 | 0.00 | |||
8 | A2 | 3213 | 3046 | 0.00 | |||
9 | A2 | 1473 | 1396 | 0.00 | |||
10 | A2 | 916 | 868 | 0.00 | |||
11 | A2 | 121 | 114 | 0.00 | |||
12 | B1 | 3207 | 3040 | 16.81 | |||
13 | B1 | 1483 | 1406 | 11.83 | |||
14 | B1 | 952 | 902 | 10.11 | |||
15 | B1 | 155 | 147 | 0.42 | |||
16 | B2 | 3218 | 3050 | 2.85 | |||
17 | B2 | 3105 | 2943 | 21.35 | |||
18 | B2 | 1494 | 1417 | 14.34 | |||
19 | B2 | 1341 | 1271 | 9.37 | |||
20 | B2 | 882 | 836 | 0.00 | |||
21 | B2 | 631 | 598 | 0.84 |
A | B | C |
---|---|---|
0.37406 | 0.23195 | 0.15144 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.477 |
C2 | 0.000 | 1.446 | -0.826 |
C3 | 0.000 | -1.446 | -0.826 |
H4 | 0.000 | 2.380 | -0.270 |
H5 | 0.000 | -2.380 | -0.270 |
H6 | 0.893 | 1.395 | -1.444 |
H7 | -0.893 | 1.395 | -1.444 |
H8 | -0.893 | -1.395 | -1.444 |
H9 | 0.893 | -1.395 | -1.444 |
Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.9470 | 1.9470 | 2.4948 | 2.4948 | 2.5370 | 2.5370 | 2.5370 | 2.5370 | C2 | 1.9470 | 2.8925 | 1.0873 | 3.8668 | 1.0872 | 1.0872 | 3.0416 | 3.0416 | C3 | 1.9470 | 2.8925 | 3.8668 | 1.0873 | 3.0416 | 3.0416 | 1.0872 | 1.0872 | H4 | 2.4948 | 1.0873 | 3.8668 | 4.7607 | 1.7743 | 1.7743 | 4.0533 | 4.0533 | H5 | 2.4948 | 3.8668 | 1.0873 | 4.7607 | 4.0533 | 4.0533 | 1.7743 | 1.7743 | H6 | 2.5370 | 1.0872 | 3.0416 | 1.7743 | 4.0533 | 1.7857 | 3.3123 | 2.7898 | H7 | 2.5370 | 1.0872 | 3.0416 | 1.7743 | 4.0533 | 1.7857 | 2.7898 | 3.3123 | H8 | 2.5370 | 3.0416 | 1.0872 | 4.0533 | 1.7743 | 3.3123 | 2.7898 | 1.7857 | H9 | 2.5370 | 3.0416 | 1.0872 | 4.0533 | 1.7743 | 2.7898 | 3.3123 | 1.7857 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 107.187 | Se1 | C2 | H6 | 110.219 | |
Se1 | C2 | H7 | 110.219 | Se1 | C3 | H5 | 107.187 | |
Se1 | C3 | H8 | 110.219 | Se1 | C3 | H9 | 110.219 | |
C2 | Se1 | C3 | 95.940 | H4 | C2 | H6 | 109.367 | |
H4 | C2 | H7 | 109.367 | H5 | C3 | H8 | 109.367 | |
H5 | C3 | H9 | 109.367 | H6 | C2 | H7 | 110.417 | |
H8 | C3 | H9 | 110.417 |