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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 | -381.784534 |
| Energy at 298.15K | -381.790199 |
| HF Energy | -381.496447 |
| Nuclear repulsion energy | 60.188691 |
| 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 | 3246 | 3049 | 7.76 | |||
| 2 | A | 3137 | 2946 | 15.58 | |||
| 3 | A | 2520 | 2367 | 89.95 | |||
| 4 | A | 1507 | 1415 | 5.77 | |||
| 5 | A | 1395 | 1310 | 0.84 | |||
| 6 | A | 1163 | 1092 | 21.23 | |||
| 7 | A | 1033 | 970 | 54.94 | |||
| 8 | A | 768 | 722 | 1.29 | |||
| 9 | A | 714 | 670 | 10.13 | |||
| 10 | A | 3239 | 3042 | 7.84 | |||
| 11 | A | 2533 | 2379 | 105.27 | |||
| 12 | A | 1517 | 1425 | 7.70 | |||
| 13 | A | 1074 | 1008 | 21.69 | |||
| 14 | A | 712 | 668 | 2.84 | |||
| 15 | A | 247 | 232 | 2.30 |
| A | B | C |
|---|---|---|
| 2.43942 | 0.39446 | 0.38977 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.069 | 1.184 | 0.000 |
| P2 | 0.069 | -0.672 | 0.000 |
| H3 | -0.926 | 1.622 | 0.000 |
| H4 | 0.605 | 1.539 | 0.877 |
| H5 | 0.605 | 1.539 | -0.877 |
| H6 | -0.864 | -0.864 | -1.035 |
| H7 | -0.864 | -0.864 | 1.035 |
| C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8564 | 1.0863 | 1.0876 | 1.0876 | 2.4773 | 2.4773 | P2 | 1.8564 | 2.4999 | 2.4379 | 2.4379 | 1.4066 | 1.4066 | H3 | 1.0863 | 2.4999 | 1.7665 | 1.7665 | 2.6933 | 2.6933 | H4 | 1.0876 | 2.4379 | 1.7665 | 1.7546 | 3.4041 | 2.8203 | H5 | 1.0876 | 2.4379 | 1.7665 | 1.7546 | 2.8203 | 3.4041 | H6 | 2.4773 | 1.4066 | 2.6933 | 3.4041 | 2.8203 | 2.0710 | H7 | 2.4773 | 1.4066 | 2.6933 | 2.8203 | 3.4041 | 2.0710 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | P2 | H6 | 97.840 | C1 | P2 | H7 | 97.840 | |
| P2 | C1 | H3 | 113.739 | P2 | C1 | H4 | 108.996 | |
| P2 | C1 | H5 | 108.996 | H3 | C1 | H4 | 108.699 | |
| H3 | C1 | H5 | 108.699 | H4 | C1 | H5 | 107.532 | |
| H6 | P2 | H7 | 94.807 |
Electronic state