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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 | -2477.292779 |
| Energy at 298.15K | -2477.296922 |
| HF Energy | -2476.830760 |
| Nuclear repulsion energy | 187.255750 |
| 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 | 3252 | 3054 | 7.52 | |||
| 2 | A1 | 3129 | 2939 | 25.88 | |||
| 3 | A1 | 1528 | 1435 | 0.42 | |||
| 4 | A1 | 1394 | 1309 | 4.04 | |||
| 5 | A1 | 1029 | 967 | 18.28 | |||
| 6 | A1 | 617 | 580 | 0.25 | |||
| 7 | A1 | 215 | 202 | 0.00 | |||
| 8 | A2 | 3245 | 3048 | 0.00 | |||
| 9 | A2 | 1506 | 1415 | 0.00 | |||
| 10 | A2 | 951 | 894 | 0.00 | |||
| 11 | A2 | 146 | 138 | 0.00 | |||
| 12 | B1 | 3238 | 3041 | 11.63 | |||
| 13 | B1 | 1517 | 1425 | 13.86 | |||
| 14 | B1 | 984 | 924 | 9.19 | |||
| 15 | B1 | 162 | 152 | 0.28 | |||
| 16 | B2 | 3253 | 3055 | 2.90 | |||
| 17 | B2 | 3133 | 2943 | 21.64 | |||
| 18 | B2 | 1521 | 1428 | 15.97 | |||
| 19 | B2 | 1368 | 1285 | 8.19 | |||
| 20 | B2 | 910 | 855 | 0.01 | |||
| 21 | B2 | 629 | 590 | 0.99 |
| A | B | C |
|---|---|---|
| 0.37575 | 0.23365 | 0.15239 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.477 |
| C2 | 0.000 | 1.440 | -0.823 |
| C3 | 0.000 | -1.440 | -0.823 |
| H4 | 0.000 | 2.378 | -0.273 |
| H5 | 0.000 | -2.378 | -0.273 |
| H6 | 0.890 | 1.388 | -1.445 |
| H7 | -0.890 | 1.388 | -1.445 |
| H8 | -0.890 | -1.388 | -1.445 |
| H9 | 0.890 | -1.388 | -1.445 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9400 | 1.9400 | 2.4928 | 2.4928 | 2.5317 | 2.5317 | 2.5317 | 2.5317 | C2 | 1.9400 | 2.8808 | 1.0866 | 3.8573 | 1.0869 | 1.0869 | 3.0296 | 3.0296 | C3 | 1.9400 | 2.8808 | 3.8573 | 1.0866 | 3.0296 | 3.0296 | 1.0869 | 1.0869 | H4 | 2.4928 | 1.0866 | 3.8573 | 4.7550 | 1.7732 | 1.7732 | 4.0428 | 4.0428 | H5 | 2.4928 | 3.8573 | 1.0866 | 4.7550 | 4.0428 | 4.0428 | 1.7732 | 1.7732 | H6 | 2.5317 | 1.0869 | 3.0296 | 1.7732 | 4.0428 | 1.7803 | 3.2978 | 2.7760 | H7 | 2.5317 | 1.0869 | 3.0296 | 1.7732 | 4.0428 | 1.7803 | 2.7760 | 3.2978 | H8 | 2.5317 | 3.0296 | 1.0869 | 4.0428 | 1.7732 | 3.2978 | 2.7760 | 1.7803 | H9 | 2.5317 | 3.0296 | 1.0869 | 4.0428 | 1.7732 | 2.7760 | 3.2978 | 1.7803 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.526 | Se1 | C2 | H6 | 110.317 | |
| Se1 | C2 | H7 | 110.317 | Se1 | C3 | H5 | 107.526 | |
| Se1 | C3 | H8 | 110.317 | Se1 | C3 | H9 | 110.317 | |
| C2 | Se1 | C3 | 95.883 | H4 | C2 | H6 | 109.333 | |
| H4 | C2 | H7 | 109.333 | H5 | C3 | H8 | 109.333 | |
| H5 | C3 | H9 | 109.333 | H6 | C2 | H7 | 109.968 | |
| H8 | C3 | H9 | 109.968 |