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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 | -415.956045 |
| Energy at 298.15K | -415.963934 |
| HF Energy | -415.810405 |
| Nuclear repulsion energy | 112.774108 |
| 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' | 3544 | 3090 | 3.48 | |||
| 2 | A' | 3536 | 3083 | 6.67 | |||
| 3 | A' | 3359 | 2929 | 1.72 | |||
| 4 | A' | 2872 | 2504 | 44.17 | |||
| 5 | A' | 1749 | 1525 | 0.35 | |||
| 6 | A' | 1747 | 1523 | 2.99 | |||
| 7 | A' | 1597 | 1392 | 0.33 | |||
| 8 | A' | 1204 | 1050 | 34.44 | |||
| 9 | A' | 1114 | 972 | 18.96 | |||
| 10 | A' | 881 | 769 | 3.63 | |||
| 11 | A' | 812 | 708 | 1.45 | |||
| 12 | A' | 312 | 272 | 0.97 | |||
| 13 | A' | 188 | 164 | 0.00 | |||
| 14 | A" | 3543 | 3090 | 0.61 | |||
| 15 | A" | 3537 | 3084 | 1.11 | |||
| 16 | A" | 3361 | 2930 | 2.43 | |||
| 17 | A" | 1747 | 1523 | 1.83 | |||
| 18 | A" | 1744 | 1520 | 0.99 | |||
| 19 | A" | 1581 | 1378 | 4.79 | |||
| 20 | A" | 1217 | 1062 | 35.56 | |||
| 21 | A" | 998 | 870 | 0.72 | |||
| 22 | A" | 888 | 774 | 0.62 | |||
| 23 | A" | 861 | 751 | 7.87 | |||
| 24 | A" | 182 | 158 | 0.00 |
| A | B | C |
|---|---|---|
| 0.51356 | 0.23634 | 0.17925 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.039 | -0.688 | 0.000 |
| H2 | 1.351 | -0.872 | 0.000 |
| C3 | -0.039 | 0.537 | 1.404 |
| C4 | -0.039 | 0.537 | -1.404 |
| H5 | -1.030 | 1.008 | 1.501 |
| H6 | -1.030 | 1.008 | -1.501 |
| H7 | 0.178 | 0.026 | 2.355 |
| H8 | 0.178 | 0.026 | -2.355 |
| H9 | 0.704 | 1.342 | 1.275 |
| H10 | 0.704 | 1.342 | -1.275 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4024 | 1.8633 | 1.8633 | 2.4726 | 2.4726 | 2.4705 | 2.4705 | 2.5099 | 2.5099 | H2 | 1.4024 | 2.4264 | 2.4264 | 3.3851 | 3.3851 | 2.7799 | 2.7799 | 2.6351 | 2.6351 | C3 | 1.8633 | 2.4264 | 2.8070 | 1.1018 | 3.1048 | 1.1020 | 3.7995 | 1.1027 | 2.8940 | C4 | 1.8633 | 2.4264 | 2.8070 | 3.1048 | 1.1018 | 3.7995 | 1.1020 | 2.8940 | 1.1027 | H5 | 2.4726 | 3.3851 | 1.1018 | 3.1048 | 3.0018 | 1.7765 | 4.1587 | 1.7805 | 3.2903 | H6 | 2.4726 | 3.3851 | 3.1048 | 1.1018 | 3.0018 | 4.1587 | 1.7765 | 3.2903 | 1.7805 | H7 | 2.4705 | 2.7799 | 1.1020 | 3.7995 | 1.7765 | 4.1587 | 4.7102 | 1.7818 | 3.8971 | H8 | 2.4705 | 2.7799 | 3.7995 | 1.1020 | 4.1587 | 1.7765 | 4.7102 | 3.8971 | 1.7818 | H9 | 2.5099 | 2.6351 | 1.1027 | 2.8940 | 1.7805 | 3.2903 | 1.7818 | 3.8971 | 2.5504 | H10 | 2.5099 | 2.6351 | 2.8940 | 1.1027 | 3.2903 | 1.7805 | 3.8971 | 1.7818 | 2.5504 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 110.352 | P1 | C3 | H7 | 110.190 | |
| P1 | C3 | H9 | 113.094 | P1 | C4 | H6 | 110.352 | |
| P1 | C4 | H8 | 110.190 | P1 | C4 | H10 | 113.094 | |
| H2 | P1 | C3 | 94.928 | H2 | P1 | C4 | 94.928 | |
| C3 | P1 | C4 | 97.746 | H5 | C3 | H7 | 107.431 | |
| H5 | C3 | H9 | 107.733 | H6 | C4 | H8 | 107.431 | |
| H6 | C4 | H10 | 107.733 | H7 | C3 | H9 | 107.837 | |
| H8 | C4 | H10 | 107.837 |