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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 | -2477.267666 |
| Energy at 298.15K | -2477.271786 |
| HF Energy | -2476.810781 |
| Nuclear repulsion energy | 185.834985 |
| 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 | 3234 | 3045 | 11.81 | |||
| 2 | A1 | 3125 | 2942 | 22.22 | |||
| 3 | A1 | 1544 | 1453 | 0.00 | |||
| 4 | A1 | 1390 | 1309 | 5.82 | |||
| 5 | A1 | 1017 | 957 | 18.38 | |||
| 6 | A1 | 592 | 557 | 0.36 | |||
| 7 | A1 | 221 | 208 | 0.02 | |||
| 8 | A2 | 3234 | 3044 | 0.00 | |||
| 9 | A2 | 1523 | 1433 | 0.00 | |||
| 10 | A2 | 924 | 870 | 0.00 | |||
| 11 | A2 | 155 | 146 | 0.00 | |||
| 12 | B1 | 3229 | 3040 | 22.77 | |||
| 13 | B1 | 1535 | 1445 | 8.68 | |||
| 14 | B1 | 961 | 904 | 8.90 | |||
| 15 | B1 | 162 | 152 | 0.27 | |||
| 16 | B2 | 3235 | 3045 | 4.61 | |||
| 17 | B2 | 3127 | 2944 | 23.85 | |||
| 18 | B2 | 1537 | 1447 | 11.94 | |||
| 19 | B2 | 1364 | 1284 | 16.59 | |||
| 20 | B2 | 894 | 842 | 0.20 | |||
| 21 | B2 | 611 | 575 | 0.38 |
| A | B | C |
|---|---|---|
| 0.37441 | 0.22774 | 0.14971 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.477 |
| C2 | 0.000 | 1.461 | -0.826 |
| C3 | 0.000 | -1.461 | -0.826 |
| H4 | 0.000 | 2.392 | -0.264 |
| H5 | 0.000 | -2.392 | -0.264 |
| H6 | 0.894 | 1.410 | -1.443 |
| H7 | -0.894 | 1.410 | -1.443 |
| H8 | -0.894 | -1.410 | -1.443 |
| H9 | 0.894 | -1.410 | -1.443 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9579 | 1.9579 | 2.5045 | 2.5045 | 2.5444 | 2.5444 | 2.5444 | 2.5444 | C2 | 1.9579 | 2.9224 | 1.0875 | 3.8943 | 1.0874 | 1.0874 | 3.0701 | 3.0701 | C3 | 1.9579 | 2.9224 | 3.8943 | 1.0875 | 3.0701 | 3.0701 | 1.0874 | 1.0874 | H4 | 2.5045 | 1.0875 | 3.8943 | 4.7846 | 1.7756 | 1.7756 | 4.0803 | 4.0803 | H5 | 2.5045 | 3.8943 | 1.0875 | 4.7846 | 4.0803 | 4.0803 | 1.7756 | 1.7756 | H6 | 2.5444 | 1.0874 | 3.0701 | 1.7756 | 4.0803 | 1.7884 | 3.3399 | 2.8207 | H7 | 2.5444 | 1.0874 | 3.0701 | 1.7756 | 4.0803 | 1.7884 | 2.8207 | 3.3399 | H8 | 2.5444 | 3.0701 | 1.0874 | 4.0803 | 1.7756 | 3.3399 | 2.8207 | 1.7884 | H9 | 2.5444 | 3.0701 | 1.0874 | 4.0803 | 1.7756 | 2.8207 | 3.3399 | 1.7884 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.160 | Se1 | C2 | H6 | 110.030 | |
| Se1 | C2 | H7 | 110.030 | Se1 | C3 | H5 | 107.160 | |
| Se1 | C3 | H8 | 110.030 | Se1 | C3 | H9 | 110.030 | |
| C2 | Se1 | C3 | 96.543 | H4 | C2 | H6 | 109.452 | |
| H4 | C2 | H7 | 109.452 | H5 | C3 | H8 | 109.452 | |
| H5 | C3 | H9 | 109.452 | H6 | C2 | H7 | 110.646 | |
| H8 | C3 | H9 | 110.646 |