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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -381.904624 |
| Energy at 298.15K | -381.910281 |
| HF Energy | -381.513116 |
| Nuclear repulsion energy | 60.119011 |
| 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 | 3195 | 3026 | 7.38 | |||
| 2 | A | 3095 | 2931 | 14.37 | |||
| 3 | A | 2428 | 2299 | 77.15 | |||
| 4 | A | 1518 | 1437 | 7.21 | |||
| 5 | A | 1397 | 1323 | 1.77 | |||
| 6 | A | 1165 | 1103 | 22.78 | |||
| 7 | A | 1036 | 981 | 69.16 | |||
| 8 | A | 768 | 727 | 1.01 | |||
| 9 | A | 714 | 677 | 9.97 | |||
| 10 | A | 3186 | 3018 | 6.91 | |||
| 11 | A | 2434 | 2305 | 96.78 | |||
| 12 | A | 1522 | 1441 | 10.17 | |||
| 13 | A | 1074 | 1017 | 26.22 | |||
| 14 | A | 715 | 678 | 1.32 | |||
| 15 | A | 240 | 227 | 3.03 |
| A | B | C |
|---|---|---|
| 2.41649 | 0.39498 | 0.39041 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.069 | 1.182 | 0.000 |
| P2 | 0.069 | -0.671 | 0.000 |
| H3 | -0.926 | 1.624 | 0.000 |
| H4 | 0.608 | 1.540 | 0.878 |
| H5 | 0.608 | 1.540 | -0.878 |
| H6 | -0.873 | -0.861 | -1.041 |
| H7 | -0.873 | -0.861 | 1.041 |
| C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8530 | 1.0893 | 1.0910 | 1.0910 | 2.4783 | 2.4783 | P2 | 1.8530 | 2.5016 | 2.4398 | 2.4398 | 1.4165 | 1.4165 | H3 | 1.0893 | 2.5016 | 1.7697 | 1.7697 | 2.6941 | 2.6941 | H4 | 1.0910 | 2.4398 | 1.7697 | 1.7570 | 3.4117 | 2.8255 | H5 | 1.0910 | 2.4398 | 1.7697 | 1.7570 | 2.8255 | 3.4117 | H6 | 2.4783 | 1.4165 | 2.6941 | 3.4117 | 2.8255 | 2.0811 | H7 | 2.4783 | 1.4165 | 2.6941 | 2.8255 | 3.4117 | 2.0811 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | P2 | H6 | 97.688 | C1 | P2 | H7 | 97.688 | |
| P2 | C1 | H3 | 113.938 | P2 | C1 | H4 | 109.191 | |
| P2 | C1 | H5 | 109.191 | H3 | C1 | H4 | 108.522 | |
| H3 | C1 | H5 | 108.522 | H4 | C1 | H5 | 107.267 | |
| H6 | P2 | H7 | 94.550 |
Electronic state