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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 | -418.656245 |
| Energy at 298.15K | -418.663919 |
| HF Energy | -418.362411 |
| Nuclear repulsion energy | 109.853175 |
| 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' | 3129 | 3035 | ||||
| 2 | A' | 3125 | 3031 | ||||
| 3 | A' | 3039 | 2948 | ||||
| 4 | A' | 2160 | 2095 | ||||
| 5 | A' | 1558 | 1511 | ||||
| 6 | A' | 1554 | 1507 | ||||
| 7 | A' | 1408 | 1366 | ||||
| 8 | A' | 1047 | 1015 | ||||
| 9 | A' | 1005 | 975 | ||||
| 10 | A' | 720 | 699 | ||||
| 11 | A' | 611 | 593 | ||||
| 12 | A' | 247 | 239 | ||||
| 13 | A' | 174 | 169 | ||||
| 14 | A" | 3129 | 3034 | ||||
| 15 | A" | 3125 | 3031 | ||||
| 16 | A" | 3041 | 2950 | ||||
| 17 | A" | 1548 | 1501 | ||||
| 18 | A" | 1544 | 1498 | ||||
| 19 | A" | 1389 | 1347 | ||||
| 20 | A" | 1042 | 1010 | ||||
| 21 | A" | 886 | 860 | ||||
| 22 | A" | 737 | 715 | ||||
| 23 | A" | 656 | 636 | ||||
| 24 | A" | 169 | 164 |
| A | B | C |
|---|---|---|
| 0.49050 | 0.22038 | 0.16779 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.040 | -0.701 | 0.000 |
| H2 | 1.393 | -0.961 | 0.000 |
| C3 | -0.040 | 0.560 | 1.464 |
| C4 | -0.040 | 0.560 | -1.464 |
| H5 | -1.042 | 1.001 | 1.541 |
| H6 | -1.042 | 1.001 | -1.541 |
| H7 | 0.183 | 0.024 | 2.396 |
| H8 | 0.183 | 0.024 | -2.396 |
| H9 | 0.700 | 1.357 | 1.311 |
| H10 | 0.700 | 1.357 | -1.311 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4557 | 1.9328 | 1.9328 | 2.5054 | 2.5054 | 2.5132 | 2.5132 | 2.5500 | 2.5500 | H2 | 1.4557 | 2.5512 | 2.5512 | 3.4855 | 3.4855 | 2.8590 | 2.8590 | 2.7514 | 2.7514 | C3 | 1.9328 | 2.5512 | 2.9289 | 1.0973 | 3.1990 | 1.0974 | 3.9037 | 1.0978 | 2.9811 | C4 | 1.9328 | 2.5512 | 2.9289 | 3.1990 | 1.0973 | 3.9037 | 1.0974 | 2.9811 | 1.0978 | H5 | 2.5054 | 3.4855 | 1.0973 | 3.1990 | 3.0828 | 1.7842 | 4.2374 | 1.7922 | 3.3611 | H6 | 2.5054 | 3.4855 | 3.1990 | 1.0973 | 3.0828 | 4.2374 | 1.7842 | 3.3611 | 1.7922 | H7 | 2.5132 | 2.8590 | 1.0974 | 3.9037 | 1.7842 | 4.2374 | 4.7918 | 1.7942 | 3.9732 | H8 | 2.5132 | 2.8590 | 3.9037 | 1.0974 | 4.2374 | 1.7842 | 4.7918 | 3.9732 | 1.7942 | H9 | 2.5500 | 2.7514 | 1.0978 | 2.9811 | 1.7922 | 3.3611 | 1.7942 | 3.9732 | 2.6227 | H10 | 2.5500 | 2.7514 | 2.9811 | 1.0978 | 3.3611 | 1.7922 | 3.9732 | 1.7942 | 2.6227 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 108.374 | P1 | C3 | H7 | 108.934 | |
| P1 | C3 | H9 | 111.594 | P1 | C4 | H6 | 108.374 | |
| P1 | C4 | H8 | 108.934 | P1 | C4 | H10 | 111.594 | |
| H2 | P1 | C3 | 96.671 | H2 | P1 | C4 | 96.671 | |
| C3 | P1 | C4 | 98.521 | H5 | C3 | H7 | 108.774 | |
| H5 | C3 | H9 | 109.465 | H6 | C4 | H8 | 108.774 | |
| H6 | C4 | H10 | 109.465 | H7 | C3 | H9 | 109.645 | |
| H8 | C4 | H10 | 109.645 |