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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 | -538.307095 |
| Energy at 298.15K | -538.312538 |
| HF Energy | -538.079038 |
| Nuclear repulsion energy | 99.826416 |
| 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 | 3019 | 30.58 | |||
| 2 | A' | 3142 | 3007 | 2.32 | |||
| 3 | A' | 3068 | 2936 | 14.49 | |||
| 4 | A' | 1573 | 1505 | 4.95 | |||
| 5 | A' | 1560 | 1493 | 2.22 | |||
| 6 | A' | 1497 | 1432 | 6.22 | |||
| 7 | A' | 1373 | 1314 | 45.46 | |||
| 8 | A' | 1124 | 1076 | 1.45 | |||
| 9 | A' | 1024 | 979 | 17.79 | |||
| 10 | A' | 619 | 593 | 27.28 | |||
| 11 | A' | 326 | 312 | 3.20 | |||
| 12 | A" | 3222 | 3083 | 15.23 | |||
| 13 | A" | 3172 | 3035 | 10.43 | |||
| 14 | A" | 1558 | 1491 | 7.74 | |||
| 15 | A" | 1329 | 1272 | 0.75 | |||
| 16 | A" | 1109 | 1061 | 0.00 | |||
| 17 | A" | 820 | 784 | 3.81 | |||
| 18 | A" | 265 | 254 | 0.09 |
| A | B | C |
|---|---|---|
| 1.01477 | 0.17017 | 0.15430 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.521 | 0.730 | 0.000 |
| C2 | 0.000 | 0.864 | 0.000 |
| H3 | 1.972 | 1.734 | 0.000 |
| H4 | 1.870 | 0.192 | 0.890 |
| H5 | 1.870 | 0.192 | -0.890 |
| Cl6 | -0.828 | -0.847 | 0.000 |
| H7 | -0.381 | 1.360 | 0.896 |
| H8 | -0.381 | 1.360 | -0.896 |
| C1 | C2 | H3 | H4 | H5 | Cl6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| C1 | 1.5268 | 1.1002 | 1.0966 | 1.0966 | 2.8292 | 2.1944 | 2.1944 | C2 | 1.5268 | 2.1551 | 2.1769 | 2.1769 | 1.9007 | 1.0922 | 1.0922 | H3 | 1.1002 | 2.1551 | 1.7826 | 1.7826 | 3.8077 | 2.5451 | 2.5451 | H4 | 1.0966 | 2.1769 | 1.7826 | 1.7794 | 3.0249 | 2.5355 | 3.1010 | H5 | 1.0966 | 2.1769 | 1.7826 | 1.7794 | 3.0249 | 3.1010 | 2.5355 | Cl6 | 2.8292 | 1.9007 | 3.8077 | 3.0249 | 3.0249 | 2.4230 | 2.4230 | H7 | 2.1944 | 1.0922 | 2.5451 | 2.5355 | 3.1010 | 2.4230 | 1.7912 | H8 | 2.1944 | 1.0922 | 2.5451 | 3.1010 | 2.5355 | 2.4230 | 1.7912 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | Cl6 | 110.795 | C1 | C2 | H7 | 112.781 | |
| C1 | C2 | H8 | 112.781 | C2 | C1 | H3 | 109.165 | |
| C2 | C1 | H4 | 111.099 | C2 | C1 | H5 | 111.099 | |
| H3 | C1 | H4 | 108.474 | H3 | C1 | H5 | 108.474 | |
| H4 | C1 | H5 | 108.455 | Cl6 | C2 | H7 | 104.871 | |
| Cl6 | C2 | H8 | 104.871 | H7 | C2 | H8 | 110.161 |
Electronic state