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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2467.793846 |
| Energy at 298.15K | -2467.798033 |
| HF Energy | -2467.480333 |
| Nuclear repulsion energy | 184.701006 |
| 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 | 3188 | 3032 | 7.86 | |||
| 2 | A1 | 3092 | 2941 | 17.10 | |||
| 3 | A1 | 1585 | 1508 | 0.29 | |||
| 4 | A1 | 1420 | 1351 | 3.31 | |||
| 5 | A1 | 1036 | 986 | 21.14 | |||
| 6 | A1 | 614 | 584 | 0.73 | |||
| 7 | A1 | 221 | 210 | 0.13 | |||
| 8 | A2 | 3188 | 3033 | 0.00 | |||
| 9 | A2 | 1567 | 1490 | 0.00 | |||
| 10 | A2 | 952 | 906 | 0.00 | |||
| 11 | A2 | 169 | 161 | 0.00 | |||
| 12 | B1 | 3184 | 3029 | 17.96 | |||
| 13 | B1 | 1576 | 1499 | 14.81 | |||
| 14 | B1 | 982 | 934 | 13.78 | |||
| 15 | B1 | 156 | 149 | 0.39 | |||
| 16 | B2 | 3188 | 3033 | 2.90 | |||
| 17 | B2 | 3095 | 2945 | 15.76 | |||
| 18 | B2 | 1578 | 1502 | 15.58 | |||
| 19 | B2 | 1398 | 1330 | 8.76 | |||
| 20 | B2 | 921 | 876 | 1.01 | |||
| 21 | B2 | 635 | 604 | 0.11 |
| A | B | C |
|---|---|---|
| 0.36304 | 0.22800 | 0.14805 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.485 |
| C2 | 0.000 | 1.461 | -0.841 |
| C3 | 0.000 | -1.461 | -0.841 |
| H4 | 0.000 | 2.402 | -0.285 |
| H5 | 0.000 | -2.402 | -0.285 |
| H6 | 0.898 | 1.397 | -1.459 |
| H7 | -0.898 | 1.397 | -1.459 |
| H8 | -0.898 | -1.397 | -1.459 |
| H9 | 0.898 | -1.397 | -1.459 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9726 | 1.9726 | 2.5219 | 2.5219 | 2.5571 | 2.5571 | 2.5571 | 2.5571 | C2 | 1.9726 | 2.9210 | 1.0932 | 3.9020 | 1.0926 | 1.0926 | 3.0584 | 3.0584 | C3 | 1.9726 | 2.9210 | 3.9020 | 1.0932 | 3.0584 | 3.0584 | 1.0926 | 1.0926 | H4 | 2.5219 | 1.0932 | 3.9020 | 4.8032 | 1.7880 | 1.7880 | 4.0761 | 4.0761 | H5 | 2.5219 | 3.9020 | 1.0932 | 4.8032 | 4.0761 | 4.0761 | 1.7880 | 1.7880 | H6 | 2.5571 | 1.0926 | 3.0584 | 1.7880 | 4.0761 | 1.7966 | 3.3213 | 2.7935 | H7 | 2.5571 | 1.0926 | 3.0584 | 1.7880 | 4.0761 | 1.7966 | 2.7935 | 3.3213 | H8 | 2.5571 | 3.0584 | 1.0926 | 4.0761 | 1.7880 | 3.3213 | 2.7935 | 1.7966 | H9 | 2.5571 | 3.0584 | 1.0926 | 4.0761 | 1.7880 | 2.7935 | 3.3213 | 1.7966 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.184 | Se1 | C2 | H6 | 109.718 | |
| Se1 | C2 | H7 | 109.718 | Se1 | C3 | H5 | 107.184 | |
| Se1 | C3 | H8 | 109.718 | Se1 | C3 | H9 | 109.718 | |
| C2 | Se1 | C3 | 95.533 | H4 | C2 | H6 | 109.775 | |
| H4 | C2 | H7 | 109.775 | H5 | C3 | H8 | 109.775 | |
| H5 | C3 | H9 | 109.775 | H6 | C2 | H7 | 110.607 | |
| H8 | C3 | H9 | 110.607 |