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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 | -418.611248 |
| Energy at 298.15K | -418.619004 |
| HF Energy | -418.363295 |
| Nuclear repulsion energy | 110.359642 |
| 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' | 3188 | 3043 | 11.00 | |||
| 2 | A' | 3184 | 3039 | 17.82 | |||
| 3 | A' | 3095 | 2954 | 13.70 | |||
| 4 | A' | 2236 | 2134 | 105.87 | |||
| 5 | A' | 1580 | 1508 | 5.12 | |||
| 6 | A' | 1577 | 1506 | 15.49 | |||
| 7 | A' | 1431 | 1366 | 0.86 | |||
| 8 | A' | 1065 | 1017 | 28.97 | |||
| 9 | A' | 1022 | 975 | 38.91 | |||
| 10 | A' | 736 | 702 | 4.58 | |||
| 11 | A' | 628 | 600 | 0.95 | |||
| 12 | A' | 252 | 240 | 0.25 | |||
| 13 | A' | 183 | 174 | 0.06 | |||
| 14 | A" | 3188 | 3043 | 2.11 | |||
| 15 | A" | 3184 | 3039 | 3.10 | |||
| 16 | A" | 3098 | 2957 | 13.17 | |||
| 17 | A" | 1570 | 1499 | 12.89 | |||
| 18 | A" | 1567 | 1495 | 0.56 | |||
| 19 | A" | 1412 | 1348 | 0.80 | |||
| 20 | A" | 1063 | 1015 | 27.41 | |||
| 21 | A" | 901 | 860 | 0.95 | |||
| 22 | A" | 755 | 720 | 0.94 | |||
| 23 | A" | 675 | 644 | 7.51 | |||
| 24 | A" | 178 | 169 | 0.02 |
| A | B | C |
|---|---|---|
| 0.49740 | 0.22180 | 0.16923 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.039 | -0.696 | 0.000 |
| H2 | 1.382 | -0.962 | 0.000 |
| C3 | -0.039 | 0.556 | 1.460 |
| C4 | -0.039 | 0.556 | -1.460 |
| H5 | -1.035 | 1.000 | 1.533 |
| H6 | -1.035 | 1.000 | -1.533 |
| H7 | 0.175 | 0.019 | 2.388 |
| H8 | 0.175 | 0.019 | -2.388 |
| H9 | 0.702 | 1.346 | 1.315 |
| H10 | 0.702 | 1.346 | -1.315 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4465 | 1.9227 | 1.9227 | 2.4935 | 2.4935 | 2.5016 | 2.5016 | 2.5391 | 2.5391 | H2 | 1.4465 | 2.5408 | 2.5408 | 3.4707 | 3.4707 | 2.8496 | 2.8496 | 2.7421 | 2.7421 | C3 | 1.9227 | 2.5408 | 2.9198 | 1.0931 | 3.1856 | 1.0933 | 3.8909 | 1.0936 | 2.9788 | C4 | 1.9227 | 2.5408 | 2.9198 | 3.1856 | 1.0931 | 3.8909 | 1.0933 | 2.9788 | 1.0936 | H5 | 2.4935 | 3.4707 | 1.0931 | 3.1856 | 3.0665 | 1.7774 | 4.2194 | 1.7851 | 3.3540 | H6 | 2.4935 | 3.4707 | 3.1856 | 1.0931 | 3.0665 | 4.2194 | 1.7774 | 3.3540 | 1.7851 | H7 | 2.5016 | 2.8496 | 1.0933 | 3.8909 | 1.7774 | 4.2194 | 4.7755 | 1.7864 | 3.9683 | H8 | 2.5016 | 2.8496 | 3.8909 | 1.0933 | 4.2194 | 1.7774 | 4.7755 | 3.9683 | 1.7864 | H9 | 2.5391 | 2.7421 | 1.0936 | 2.9788 | 1.7851 | 3.3540 | 1.7864 | 3.9683 | 2.6293 | H10 | 2.5391 | 2.7421 | 2.9788 | 1.0936 | 3.3540 | 1.7851 | 3.9683 | 1.7864 | 2.6293 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 108.390 | P1 | C3 | H7 | 108.959 | |
| P1 | C3 | H9 | 111.693 | P1 | C4 | H6 | 108.390 | |
| P1 | C4 | H8 | 108.959 | P1 | C4 | H10 | 111.693 | |
| H2 | P1 | C3 | 96.883 | H2 | P1 | C4 | 96.883 | |
| C3 | P1 | C4 | 98.804 | H5 | C3 | H7 | 108.764 | |
| H5 | C3 | H9 | 109.442 | H6 | C4 | H8 | 108.764 | |
| H6 | C4 | H10 | 109.442 | H7 | C3 | H9 | 109.539 | |
| H8 | C4 | H10 | 109.539 |