| |
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 | -21.540055 |
| Energy at 298.15K | -21.547642 |
| HF Energy | -21.316556 |
| Nuclear repulsion energy | 42.835997 |
| 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' | 3156 | 3049 | 51.50 | |||
| 2 | A' | 3146 | 3040 | 55.36 | |||
| 3 | A' | 3033 | 2931 | 35.98 | |||
| 4 | A' | 2255 | 2179 | 177.54 | |||
| 5 | A' | 1493 | 1442 | 3.97 | |||
| 6 | A' | 1480 | 1431 | 18.44 | |||
| 7 | A' | 1398 | 1351 | 0.79 | |||
| 8 | A' | 1041 | 1006 | 45.65 | |||
| 9 | A' | 1000 | 966 | 48.93 | |||
| 10 | A' | 717 | 693 | 8.02 | |||
| 11 | A' | 625 | 604 | 2.01 | |||
| 12 | A' | 244 | 235 | 0.29 | |||
| 13 | A' | 170 | 164 | 0.14 | |||
| 14 | A" | 3155 | 3049 | 5.18 | |||
| 15 | A" | 3146 | 3040 | 15.63 | |||
| 16 | A" | 3035 | 2933 | 46.52 | |||
| 17 | A" | 1482 | 1432 | 10.65 | |||
| 18 | A" | 1471 | 1421 | 0.44 | |||
| 19 | A" | 1377 | 1330 | 1.62 | |||
| 20 | A" | 1039 | 1004 | 31.77 | |||
| 21 | A" | 871 | 842 | 0.57 | |||
| 22 | A" | 734 | 710 | 0.07 | |||
| 23 | A" | 676 | 653 | 9.32 | |||
| 24 | A" | 132 | 128 | 0.06 |
| A | B | C |
|---|---|---|
| 0.49314 | 0.21621 | 0.16594 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.040 | -0.697 | 0.000 |
| H2 | 1.402 | -0.953 | 0.000 |
| C3 | -0.040 | 0.555 | 1.476 |
| C4 | -0.040 | 0.555 | -1.476 |
| H5 | -1.057 | 0.986 | 1.586 |
| H6 | -1.057 | 0.986 | -1.586 |
| H7 | 0.208 | 0.011 | 2.412 |
| H8 | 0.208 | 0.011 | -2.412 |
| H9 | 0.691 | 1.379 | 1.334 |
| H10 | 0.691 | 1.379 | -1.334 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4648 | 1.9358 | 1.9358 | 2.5259 | 2.5259 | 2.5257 | 2.5257 | 2.5737 | 2.5737 | H2 | 1.4648 | 2.5562 | 2.5562 | 3.5101 | 3.5101 | 2.8586 | 2.8586 | 2.7792 | 2.7792 | C3 | 1.9358 | 2.5562 | 2.9526 | 1.1095 | 3.2552 | 1.1100 | 3.9336 | 1.1109 | 3.0182 | C4 | 1.9358 | 2.5562 | 2.9526 | 3.2552 | 1.1095 | 3.9336 | 1.1100 | 3.0182 | 1.1109 | H5 | 2.5259 | 3.5101 | 1.1095 | 3.2552 | 3.1718 | 1.7975 | 4.3046 | 1.8092 | 3.4254 | H6 | 2.5259 | 3.5101 | 3.2552 | 1.1095 | 3.1718 | 4.3046 | 1.7975 | 3.4254 | 1.8092 | H7 | 2.5257 | 2.8586 | 1.1100 | 3.9336 | 1.7975 | 4.3046 | 4.8232 | 1.8072 | 4.0163 | H8 | 2.5257 | 2.8586 | 3.9336 | 1.1100 | 4.3046 | 1.7975 | 4.8232 | 4.0163 | 1.8072 | H9 | 2.5737 | 2.7792 | 1.1109 | 3.0182 | 1.8092 | 3.4254 | 1.8072 | 4.0163 | 2.6673 | H10 | 2.5737 | 2.7792 | 3.0182 | 1.1109 | 3.4254 | 1.8092 | 4.0163 | 1.8072 | 2.6673 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 109.052 | P1 | C3 | H7 | 109.013 | |
| P1 | C3 | H9 | 112.452 | P1 | C4 | H6 | 109.052 | |
| P1 | C4 | H8 | 109.013 | P1 | C4 | H10 | 112.452 | |
| H2 | P1 | C3 | 96.493 | H2 | P1 | C4 | 96.493 | |
| C3 | P1 | C4 | 99.396 | H5 | C3 | H7 | 108.173 | |
| H5 | C3 | H9 | 109.133 | H6 | C4 | H8 | 108.173 | |
| H6 | C4 | H10 | 109.133 | H7 | C3 | H9 | 108.926 | |
| H8 | C4 | H10 | 108.926 |