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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 | -2479.513085 |
| Energy at 298.15K | -2479.517177 |
| HF Energy | -2479.035920 |
| Nuclear repulsion energy | 185.424830 |
| 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 | 3177 | 3048 | 10.37 | |||
| 2 | A1 | 3067 | 2943 | 24.83 | |||
| 3 | A1 | 1482 | 1421 | 0.07 | |||
| 4 | A1 | 1336 | 1282 | 3.71 | |||
| 5 | A1 | 983 | 943 | 16.28 | |||
| 6 | A1 | 607 | 582 | 0.21 | |||
| 7 | A1 | 216 | 207 | 0.00 | |||
| 8 | A2 | 3171 | 3042 | 0.00 | |||
| 9 | A2 | 1460 | 1401 | 0.00 | |||
| 10 | A2 | 905 | 868 | 0.00 | |||
| 11 | A2 | 153 | 146 | 0.00 | |||
| 12 | B1 | 3166 | 3037 | 23.71 | |||
| 13 | B1 | 1469 | 1410 | 10.98 | |||
| 14 | B1 | 935 | 897 | 9.23 | |||
| 15 | B1 | 154 | 148 | 0.35 | |||
| 16 | B2 | 3177 | 3048 | 4.02 | |||
| 17 | B2 | 3070 | 2945 | 27.65 | |||
| 18 | B2 | 1475 | 1415 | 13.61 | |||
| 19 | B2 | 1312 | 1258 | 14.80 | |||
| 20 | B2 | 865 | 830 | 0.29 | |||
| 21 | B2 | 625 | 600 | 1.01 |
| A | B | C |
|---|---|---|
| 0.37002 | 0.22864 | 0.14958 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.480 |
| C2 | 0.000 | 1.455 | -0.828 |
| C3 | 0.000 | -1.455 | -0.828 |
| H4 | 0.000 | 2.404 | -0.267 |
| H5 | 0.000 | -2.404 | -0.267 |
| H6 | 0.904 | 1.408 | -1.459 |
| H7 | -0.904 | 1.408 | -1.459 |
| H8 | -0.904 | -1.408 | -1.459 |
| H9 | 0.904 | -1.408 | -1.459 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9564 | 1.9564 | 2.5170 | 2.5170 | 2.5610 | 2.5610 | 2.5610 | 2.5610 | C2 | 1.9564 | 2.9097 | 1.1029 | 3.8994 | 1.1032 | 1.1032 | 3.0677 | 3.0677 | C3 | 1.9564 | 2.9097 | 3.8994 | 1.1029 | 3.0677 | 3.0677 | 1.1032 | 1.1032 | H4 | 2.5170 | 1.1029 | 3.8994 | 4.8078 | 1.7975 | 1.7975 | 4.0951 | 4.0951 | H5 | 2.5170 | 3.8994 | 1.1029 | 4.8078 | 4.0951 | 4.0951 | 1.7975 | 1.7975 | H6 | 2.5610 | 1.1032 | 3.0677 | 1.7975 | 4.0951 | 1.8075 | 3.3463 | 2.8161 | H7 | 2.5610 | 1.1032 | 3.0677 | 1.7975 | 4.0951 | 1.8075 | 2.8161 | 3.3463 | H8 | 2.5610 | 3.0677 | 1.1032 | 4.0951 | 1.7975 | 3.3463 | 2.8161 | 1.8075 | H9 | 2.5610 | 3.0677 | 1.1032 | 4.0951 | 1.7975 | 2.8161 | 3.3463 | 1.8075 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.418 | Se1 | C2 | H6 | 110.537 | |
| Se1 | C2 | H7 | 110.537 | Se1 | C3 | H5 | 107.418 | |
| Se1 | C3 | H8 | 110.537 | Se1 | C3 | H9 | 110.537 | |
| C2 | Se1 | C3 | 96.083 | H4 | C2 | H6 | 109.134 | |
| H4 | C2 | H7 | 109.134 | H5 | C3 | H8 | 109.134 | |
| H5 | C3 | H9 | 109.134 | H6 | C2 | H7 | 110.022 | |
| H8 | C3 | H9 | 110.022 |