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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 | -2479.539537 |
| Energy at 298.15K | -2479.543616 |
| HF Energy | -2479.035862 |
| Nuclear repulsion energy | 185.519527 |
| 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 | 3176 | 3065 | ||||
| 2 | A1 | 3060 | 2953 | ||||
| 3 | A1 | 1476 | 1424 | ||||
| 4 | A1 | 1327 | 1281 | ||||
| 5 | A1 | 975 | 941 | ||||
| 6 | A1 | 606 | 584 | ||||
| 7 | A1 | 213 | 206 | ||||
| 8 | A2 | 3169 | 3059 | ||||
| 9 | A2 | 1454 | 1404 | ||||
| 10 | A2 | 898 | 867 | ||||
| 11 | A2 | 153 | 148 | ||||
| 12 | B1 | 3163 | 3053 | ||||
| 13 | B1 | 1464 | 1412 | ||||
| 14 | B1 | 929 | 897 | ||||
| 15 | B1 | 155 | 149 | ||||
| 16 | B2 | 3176 | 3065 | ||||
| 17 | B2 | 3063 | 2956 | ||||
| 18 | B2 | 1469 | 1418 | ||||
| 19 | B2 | 1302 | 1257 | ||||
| 20 | B2 | 857 | 827 | ||||
| 21 | B2 | 623 | 601 |
| A | B | C |
|---|---|---|
| 0.36863 | 0.22972 | 0.14981 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Se1 | 0.000 | 0.000 | 0.481 |
| C2 | 0.000 | 1.451 | -0.830 |
| C3 | 0.000 | -1.451 | -0.830 |
| H4 | 0.000 | 2.402 | -0.271 |
| H5 | 0.000 | -2.402 | -0.271 |
| H6 | 0.904 | 1.403 | -1.461 |
| H7 | -0.904 | 1.403 | -1.461 |
| H8 | -0.904 | -1.403 | -1.461 |
| H9 | 0.904 | -1.403 | -1.461 |
| Se1 | C2 | C3 | H4 | H5 | H6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| Se1 | 1.9554 | 1.9554 | 2.5165 | 2.5165 | 2.5606 | 2.5606 | 2.5606 | 2.5606 | C2 | 1.9554 | 2.9019 | 1.1031 | 3.8931 | 1.1034 | 1.1034 | 3.0596 | 3.0596 | C3 | 1.9554 | 2.9019 | 3.8931 | 1.1031 | 3.0596 | 3.0596 | 1.1034 | 1.1034 | H4 | 2.5165 | 1.1031 | 3.8931 | 4.8034 | 1.7976 | 1.7976 | 4.0879 | 4.0879 | H5 | 2.5165 | 3.8931 | 1.1031 | 4.8034 | 4.0879 | 4.0879 | 1.7976 | 1.7976 | H6 | 2.5606 | 1.1034 | 3.0596 | 1.7976 | 4.0879 | 1.8078 | 3.3381 | 2.8063 | H7 | 2.5606 | 1.1034 | 3.0596 | 1.7976 | 4.0879 | 1.8078 | 2.8063 | 3.3381 | H8 | 2.5606 | 3.0596 | 1.1034 | 4.0879 | 1.7976 | 3.3381 | 2.8063 | 1.8078 | H9 | 2.5606 | 3.0596 | 1.1034 | 4.0879 | 1.7976 | 2.8063 | 3.3381 | 1.8078 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Se1 | C2 | H4 | 107.434 | Se1 | C2 | H6 | 110.563 | |
| Se1 | C2 | H7 | 110.563 | Se1 | C3 | H5 | 107.434 | |
| Se1 | C3 | H8 | 110.563 | Se1 | C3 | H9 | 110.563 | |
| C2 | Se1 | C3 | 95.811 | H4 | C2 | H6 | 109.110 | |
| H4 | C2 | H7 | 109.110 | H5 | C3 | H8 | 109.110 | |
| H5 | C3 | H9 | 109.110 | H6 | C2 | H7 | 110.002 | |
| H8 | C3 | H9 | 110.002 |