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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -420.971071 |
| Energy at 298.15K | -420.978862 |
| HF Energy | -420.525244 |
| Nuclear repulsion energy | 112.724181 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A' | 3154 | 3033 | ||||
| 2 | A' | 3149 | 3028 | ||||
| 3 | A' | 3059 | 2942 | ||||
| 4 | A' | 2407 | 2315 | ||||
| 5 | A' | 1525 | 1467 | ||||
| 6 | A' | 1524 | 1466 | ||||
| 7 | A' | 1401 | 1347 | ||||
| 8 | A' | 1048 | 1007 | ||||
| 9 | A' | 1006 | 968 | ||||
| 10 | A' | 735 | 707 | ||||
| 11 | A' | 682 | 656 | ||||
| 12 | A' | 263 | 253 | ||||
| 13 | A' | 194 | 187 | ||||
| 14 | A" | 3154 | 3033 | ||||
| 15 | A" | 3150 | 3029 | ||||
| 16 | A" | 3061 | 2944 | ||||
| 17 | A" | 1517 | 1459 | ||||
| 18 | A" | 1511 | 1453 | ||||
| 19 | A" | 1384 | 1331 | ||||
| 20 | A" | 1048 | 1008 | ||||
| 21 | A" | 871 | 838 | ||||
| 22 | A" | 739 | 711 | ||||
| 23 | A" | 726 | 698 | ||||
| 24 | A" | 182 | 175 |
| A | B | C |
|---|---|---|
| 0.52808 | 0.23172 | 0.17826 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.670 | 0.000 |
| H2 | 1.360 | -0.954 | 0.000 |
| C3 | -0.038 | 0.531 | 1.421 |
| C4 | -0.038 | 0.531 | -1.421 |
| H5 | -1.031 | 0.991 | 1.503 |
| H6 | -1.031 | 0.991 | -1.503 |
| H7 | 0.157 | -0.005 | 2.358 |
| H8 | 0.157 | -0.005 | -2.358 |
| H9 | 0.707 | 1.328 | 1.311 |
| H10 | 0.707 | 1.328 | -1.311 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4266 | 1.8602 | 1.8602 | 2.4493 | 2.4493 | 2.4577 | 2.4577 | 2.5030 | 2.5030 | H2 | 1.4266 | 2.4858 | 2.4858 | 3.4286 | 3.4286 | 2.8125 | 2.8125 | 2.7119 | 2.7119 | C3 | 1.8602 | 2.4858 | 2.8423 | 1.0969 | 3.1218 | 1.0967 | 3.8220 | 1.0970 | 2.9421 | C4 | 1.8602 | 2.4858 | 2.8423 | 3.1218 | 1.0969 | 3.8220 | 1.0967 | 2.9421 | 1.0970 | H5 | 2.4493 | 3.4286 | 1.0969 | 3.1218 | 3.0055 | 1.7697 | 4.1601 | 1.7807 | 3.3244 | H6 | 2.4493 | 3.4286 | 3.1218 | 1.0969 | 3.0055 | 4.1601 | 1.7697 | 3.3244 | 1.7807 | H7 | 2.4577 | 2.8125 | 1.0967 | 3.8220 | 1.7697 | 4.1601 | 4.7162 | 1.7823 | 3.9424 | H8 | 2.4577 | 2.8125 | 3.8220 | 1.0967 | 4.1601 | 1.7697 | 4.7162 | 3.9424 | 1.7823 | H9 | 2.5030 | 2.7119 | 1.0970 | 2.9421 | 1.7807 | 3.3244 | 1.7823 | 3.9424 | 2.6220 | H10 | 2.5030 | 2.7119 | 2.9421 | 1.0970 | 3.3244 | 1.7807 | 3.9424 | 1.7823 | 2.6220 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 109.102 | P1 | C3 | H7 | 109.728 | |
| P1 | C3 | H9 | 113.098 | P1 | C4 | H6 | 109.102 | |
| P1 | C4 | H8 | 109.728 | P1 | C4 | H10 | 113.098 | |
| H2 | P1 | C3 | 97.401 | H2 | P1 | C4 | 97.401 | |
| C3 | P1 | C4 | 99.632 | H5 | C3 | H7 | 107.562 | |
| H5 | C3 | H9 | 108.518 | H6 | C4 | H8 | 107.562 | |
| H6 | C4 | H10 | 108.518 | H7 | C3 | H9 | 108.677 | |
| H8 | C4 | H10 | 108.677 |