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 | -2477.250124 |
Energy at 298.15K | -2477.254262 |
HF Energy | -2476.799878 |
Nuclear repulsion energy | 186.249855 |
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 | 3233 | 3033 | 8.09 | |||
2 | A1 | 3127 | 2934 | 19.19 | |||
3 | A1 | 1547 | 1452 | 0.23 | |||
4 | A1 | 1398 | 1312 | 2.60 | |||
5 | A1 | 1027 | 963 | 22.10 | |||
6 | A1 | 601 | 564 | 0.37 | |||
7 | A1 | 224 | 210 | 0.05 | |||
8 | A2 | 3232 | 3033 | 0.00 | |||
9 | A2 | 1528 | 1434 | 0.00 | |||
10 | A2 | 926 | 869 | 0.00 | |||
11 | A2 | 160 | 150 | 0.00 | |||
12 | B1 | 3227 | 3028 | 16.37 | |||
13 | B1 | 1540 | 1445 | 13.62 | |||
14 | B1 | 964 | 904 | 11.79 | |||
15 | B1 | 162 | 152 | 0.33 | |||
16 | B2 | 3233 | 3034 | 2.60 | |||
17 | B2 | 3131 | 2937 | 17.39 | |||
18 | B2 | 1540 | 1445 | 15.54 | |||
19 | B2 | 1374 | 1289 | 8.15 | |||
20 | B2 | 903 | 847 | 0.48 | |||
21 | B2 | 621 | 583 | 0.51 |
A | B | C |
---|---|---|
0.37725 | 0.22850 | 0.15054 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Se1 | 0.000 | 0.000 | 0.475 |
C2 | 0.000 | 1.458 | -0.822 |
C3 | 0.000 | -1.458 | -0.822 |
H4 | 0.000 | 2.391 | -0.258 |
H5 | 0.000 | -2.391 | -0.258 |
H6 | 0.897 | 1.408 | -1.440 |
H7 | -0.897 | 1.408 | -1.440 |
H8 | -0.897 | -1.408 | -1.440 |
H9 | 0.897 | -1.408 | -1.440 |
Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
Se1 | 1.9513 | 1.9513 | 2.5008 | 2.5008 | 2.5404 | 2.5404 | 2.5404 | 2.5404 | C2 | 1.9513 | 2.9160 | 1.0903 | 3.8901 | 1.0901 | 1.0901 | 3.0660 | 3.0660 | C3 | 1.9513 | 2.9160 | 3.8901 | 1.0903 | 3.0660 | 3.0660 | 1.0901 | 1.0901 | H4 | 2.5008 | 1.0903 | 3.8901 | 4.7820 | 1.7797 | 1.7797 | 4.0786 | 4.0786 | H5 | 2.5008 | 3.8901 | 1.0903 | 4.7820 | 4.0786 | 4.0786 | 1.7797 | 1.7797 | H6 | 2.5404 | 1.0901 | 3.0660 | 1.7797 | 4.0786 | 1.7930 | 3.3386 | 2.8163 | H7 | 2.5404 | 1.0901 | 3.0660 | 1.7797 | 4.0786 | 1.7930 | 2.8163 | 3.3386 | H8 | 2.5404 | 3.0660 | 1.0901 | 4.0786 | 1.7797 | 3.3386 | 2.8163 | 1.7930 | H9 | 2.5404 | 3.0660 | 1.0901 | 4.0786 | 1.7797 | 2.8163 | 3.3386 | 1.7930 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Se1 | C2 | H4 | 107.191 | Se1 | C2 | H6 | 110.041 | |
Se1 | C2 | H7 | 110.041 | Se1 | C3 | H5 | 107.191 | |
Se1 | C3 | H8 | 110.041 | Se1 | C3 | H9 | 110.041 | |
C2 | Se1 | C3 | 96.694 | H4 | C2 | H6 | 109.421 | |
H4 | C2 | H7 | 109.421 | H5 | C3 | H8 | 109.421 | |
H5 | C3 | H9 | 109.421 | H6 | C2 | H7 | 110.656 | |
H8 | C3 | H9 | 110.656 |