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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 | -421.033582 |
| Energy at 298.15K | -421.041314 |
| HF Energy | -420.547963 |
| Nuclear repulsion energy | 112.015004 |
| 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' | 3151 | 3046 | ||||
| 2 | A' | 3145 | 3041 | ||||
| 3 | A' | 3046 | 2945 | ||||
| 4 | A' | 2410 | 2330 | ||||
| 5 | A' | 1470 | 1422 | ||||
| 6 | A' | 1470 | 1421 | ||||
| 7 | A' | 1324 | 1280 | ||||
| 8 | A' | 1013 | 980 | ||||
| 9 | A' | 960 | 928 | ||||
| 10 | A' | 723 | 699 | ||||
| 11 | A' | 664 | 642 | ||||
| 12 | A' | 257 | 249 | ||||
| 13 | A' | 191 | 185 | ||||
| 14 | A" | 3151 | 3046 | ||||
| 15 | A" | 3147 | 3042 | ||||
| 16 | A" | 3048 | 2947 | ||||
| 17 | A" | 1462 | 1414 | ||||
| 18 | A" | 1457 | 1408 | ||||
| 19 | A" | 1306 | 1262 | ||||
| 20 | A" | 1025 | 991 | ||||
| 21 | A" | 828 | 801 | ||||
| 22 | A" | 723 | 699 | ||||
| 23 | A" | 703 | 680 | ||||
| 24 | A" | 180 | 174 |
| A | B | C |
|---|---|---|
| 0.51563 | 0.23051 | 0.17646 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.680 | 0.000 |
| H2 | 1.370 | -0.934 | 0.000 |
| C3 | -0.038 | 0.538 | 1.424 |
| C4 | -0.038 | 0.538 | -1.424 |
| H5 | -1.041 | 0.999 | 1.499 |
| H6 | -1.041 | 0.999 | -1.499 |
| H7 | 0.157 | 0.002 | 2.371 |
| H8 | 0.157 | 0.002 | -2.371 |
| H9 | 0.714 | 1.340 | 1.303 |
| H10 | 0.714 | 1.340 | -1.303 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4305 | 1.8744 | 1.8744 | 2.4643 | 2.4643 | 2.4749 | 2.4749 | 2.5187 | 2.5187 | H2 | 1.4305 | 2.4854 | 2.4854 | 3.4342 | 3.4342 | 2.8229 | 2.8229 | 2.7012 | 2.7012 | C3 | 1.8744 | 2.4854 | 2.8489 | 1.1062 | 3.1249 | 1.1055 | 3.8384 | 1.1058 | 2.9410 | C4 | 1.8744 | 2.4854 | 2.8489 | 3.1249 | 1.1062 | 3.8384 | 1.1055 | 2.9410 | 1.1058 | H5 | 2.4643 | 3.4342 | 1.1062 | 3.1249 | 2.9981 | 1.7861 | 4.1723 | 1.7984 | 3.3241 | H6 | 2.4643 | 3.4342 | 3.1249 | 1.1062 | 2.9981 | 4.1723 | 1.7861 | 3.3241 | 1.7984 | H7 | 2.4749 | 2.8229 | 1.1055 | 3.8384 | 1.7861 | 4.1723 | 4.7424 | 1.8003 | 3.9501 | H8 | 2.4749 | 2.8229 | 3.8384 | 1.1055 | 4.1723 | 1.7861 | 4.7424 | 3.9501 | 1.8003 | H9 | 2.5187 | 2.7012 | 1.1058 | 2.9410 | 1.7984 | 3.3241 | 1.8003 | 3.9501 | 2.6068 | H10 | 2.5187 | 2.7012 | 2.9410 | 1.1058 | 3.3241 | 1.7984 | 3.9501 | 1.8003 | 2.6068 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 108.790 | P1 | C3 | H7 | 109.592 | |
| P1 | C3 | H9 | 112.822 | P1 | C4 | H6 | 108.790 | |
| P1 | C4 | H8 | 109.592 | P1 | C4 | H10 | 112.822 | |
| H2 | P1 | C3 | 96.615 | H2 | P1 | C4 | 96.615 | |
| C3 | P1 | C4 | 98.921 | H5 | C3 | H7 | 107.717 | |
| H5 | C3 | H9 | 108.786 | H6 | C4 | H8 | 107.717 | |
| H6 | C4 | H10 | 108.786 | H7 | C3 | H9 | 109.002 | |
| H8 | C4 | H10 | 109.002 |