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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 | -421.014172 |
| Energy at 298.15K | -421.021901 |
| HF Energy | -420.576704 |
| Nuclear repulsion energy | 113.026829 |
| 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' | 3193 | 3027 | 11.59 | |||
| 2 | A' | 3189 | 3023 | 23.29 | |||
| 3 | A' | 3088 | 2927 | 16.83 | |||
| 4 | A' | 2461 | 2333 | 95.35 | |||
| 5 | A' | 1492 | 1415 | 4.87 | |||
| 6 | A' | 1483 | 1406 | 10.94 | |||
| 7 | A' | 1365 | 1294 | 1.32 | |||
| 8 | A' | 1034 | 980 | 27.06 | |||
| 9 | A' | 980 | 929 | 27.51 | |||
| 10 | A' | 739 | 700 | 2.65 | |||
| 11 | A' | 684 | 648 | 2.49 | |||
| 12 | A' | 261 | 248 | 0.48 | |||
| 13 | A' | 190 | 180 | 0.06 | |||
| 14 | A" | 3193 | 3027 | 5.82 | |||
| 15 | A" | 3191 | 3025 | 0.01 | |||
| 16 | A" | 3091 | 2930 | 17.08 | |||
| 17 | A" | 1481 | 1404 | 6.42 | |||
| 18 | A" | 1469 | 1393 | 3.88 | |||
| 19 | A" | 1346 | 1276 | 1.63 | |||
| 20 | A" | 1046 | 992 | 27.61 | |||
| 21 | A" | 847 | 803 | 0.10 | |||
| 22 | A" | 740 | 702 | 7.82 | |||
| 23 | A" | 719 | 682 | 8.22 | |||
| 24 | A" | 141 | 134 | 0.04 |
| A | B | C |
|---|---|---|
| 0.52793 | 0.23321 | 0.17896 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.672 | 0.000 |
| H2 | 1.354 | -0.935 | 0.000 |
| C3 | -0.038 | 0.533 | 1.418 |
| C4 | -0.038 | 0.533 | -1.418 |
| H5 | -1.027 | 0.982 | 1.499 |
| H6 | -1.027 | 0.982 | -1.499 |
| H7 | 0.162 | 0.001 | 2.347 |
| H8 | 0.162 | 0.001 | -2.347 |
| H9 | 0.701 | 1.324 | 1.297 |
| H10 | 0.701 | 1.324 | -1.297 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4164 | 1.8605 | 1.8605 | 2.4415 | 2.4415 | 2.4502 | 2.4502 | 2.4921 | 2.4921 | H2 | 1.4164 | 2.4704 | 2.4704 | 3.4048 | 3.4048 | 2.7943 | 2.7943 | 2.6858 | 2.6858 | C3 | 1.8605 | 2.4704 | 2.8358 | 1.0895 | 3.1126 | 1.0893 | 3.8079 | 1.0893 | 2.9223 | C4 | 1.8605 | 2.4704 | 2.8358 | 3.1126 | 1.0895 | 3.8079 | 1.0893 | 2.9223 | 1.0893 | H5 | 2.4415 | 3.4048 | 1.0895 | 3.1126 | 2.9979 | 1.7595 | 4.1438 | 1.7729 | 3.3041 | H6 | 2.4415 | 3.4048 | 3.1126 | 1.0895 | 2.9979 | 4.1438 | 1.7595 | 3.3041 | 1.7729 | H7 | 2.4502 | 2.7943 | 1.0893 | 3.8079 | 1.7595 | 4.1438 | 4.6949 | 1.7733 | 3.9139 | H8 | 2.4502 | 2.7943 | 3.8079 | 1.0893 | 4.1438 | 1.7595 | 4.6949 | 3.9139 | 1.7733 | H9 | 2.4921 | 2.6858 | 1.0893 | 2.9223 | 1.7729 | 3.3041 | 1.7733 | 3.9139 | 2.5930 | H10 | 2.4921 | 2.6858 | 2.9223 | 1.0893 | 3.3041 | 1.7729 | 3.9139 | 1.7733 | 2.5930 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 108.885 | P1 | C3 | H7 | 109.537 | |
| P1 | C3 | H9 | 112.674 | P1 | C4 | H6 | 108.885 | |
| P1 | C4 | H8 | 109.537 | P1 | C4 | H10 | 112.674 | |
| H2 | P1 | C3 | 96.920 | H2 | P1 | C4 | 96.920 | |
| C3 | P1 | C4 | 99.298 | H5 | C3 | H7 | 107.721 | |
| H5 | C3 | H9 | 108.926 | H6 | C4 | H8 | 107.721 | |
| H6 | C4 | H10 | 108.926 | H7 | C3 | H9 | 108.974 | |
| H8 | C4 | H10 | 108.974 |