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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 | -420.950586 |
| Energy at 298.15K | -420.958372 |
| HF Energy | -420.525188 |
| Nuclear repulsion energy | 112.598642 |
| 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' | 3153 | 3010 | ||||
| 2 | A' | 3148 | 3005 | ||||
| 3 | A' | 3058 | 2920 | ||||
| 4 | A' | 2407 | 2299 | ||||
| 5 | A' | 1525 | 1456 | ||||
| 6 | A' | 1524 | 1455 | ||||
| 7 | A' | 1400 | 1337 | ||||
| 8 | A' | 1047 | 1000 | ||||
| 9 | A' | 1006 | 961 | ||||
| 10 | A' | 735 | 701 | ||||
| 11 | A' | 681 | 650 | ||||
| 12 | A' | 262 | 251 | ||||
| 13 | A' | 194 | 185 | ||||
| 14 | A" | 3153 | 3010 | ||||
| 15 | A" | 3149 | 3007 | ||||
| 16 | A" | 3060 | 2922 | ||||
| 17 | A" | 1516 | 1448 | ||||
| 18 | A" | 1511 | 1443 | ||||
| 19 | A" | 1383 | 1320 | ||||
| 20 | A" | 1048 | 1000 | ||||
| 21 | A" | 871 | 832 | ||||
| 22 | A" | 738 | 704 | ||||
| 23 | A" | 725 | 693 | ||||
| 24 | A" | 182 | 173 |
| A | B | C |
|---|---|---|
| 0.52680 | 0.23112 | 0.17778 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| P1 | -0.038 | -0.671 | 0.000 |
| H2 | 1.360 | -0.955 | 0.000 |
| C3 | -0.038 | 0.532 | 1.423 |
| C4 | -0.038 | 0.532 | -1.423 |
| H5 | -1.032 | 0.990 | 1.506 |
| H6 | -1.032 | 0.990 | -1.506 |
| H7 | 0.159 | -0.003 | 2.361 |
| H8 | 0.159 | -0.003 | -2.361 |
| H9 | 0.706 | 1.330 | 1.311 |
| H10 | 0.706 | 1.330 | -1.311 |
| P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| P1 | 1.4267 | 1.8631 | 1.8631 | 2.4520 | 2.4520 | 2.4610 | 2.4610 | 2.5047 | 2.5047 | H2 | 1.4267 | 2.4880 | 2.4880 | 3.4308 | 3.4308 | 2.8144 | 2.8144 | 2.7140 | 2.7140 | C3 | 1.8631 | 2.4880 | 2.8465 | 1.0973 | 3.1269 | 1.0970 | 3.8265 | 1.0973 | 2.9436 | C4 | 1.8631 | 2.4880 | 2.8465 | 3.1269 | 1.0973 | 3.8265 | 1.0970 | 2.9436 | 1.0973 | H5 | 2.4520 | 3.4308 | 1.0973 | 3.1269 | 3.0120 | 1.7704 | 4.1659 | 1.7817 | 3.3270 | H6 | 2.4520 | 3.4308 | 3.1269 | 1.0973 | 3.0120 | 4.1659 | 1.7704 | 3.3270 | 1.7817 | H7 | 2.4610 | 2.8144 | 1.0970 | 3.8265 | 1.7704 | 4.1659 | 4.7212 | 1.7830 | 3.9438 | H8 | 2.4610 | 2.8144 | 3.8265 | 1.0970 | 4.1659 | 1.7704 | 4.7212 | 3.9438 | 1.7830 | H9 | 2.5047 | 2.7140 | 1.0973 | 2.9436 | 1.7817 | 3.3270 | 1.7830 | 3.9438 | 2.6211 | H10 | 2.5047 | 2.7140 | 2.9436 | 1.0973 | 3.3270 | 1.7817 | 3.9438 | 1.7830 | 2.6211 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| P1 | C3 | H5 | 109.090 | P1 | C3 | H7 | 109.766 | |
| P1 | C3 | H9 | 113.019 | P1 | C4 | H6 | 109.090 | |
| P1 | C4 | H8 | 109.766 | P1 | C4 | H10 | 113.019 | |
| H2 | P1 | C3 | 97.390 | H2 | P1 | C4 | 97.390 | |
| C3 | P1 | C4 | 99.624 | H5 | C3 | H7 | 107.568 | |
| H5 | C3 | H9 | 108.553 | H6 | C4 | H8 | 107.568 | |
| H6 | C4 | H10 | 108.553 | H7 | C3 | H9 | 108.694 | |
| H8 | C4 | H10 | 108.694 |