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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 | -688.479325 |
| Energy at 298.15K | -688.483053 |
| HF Energy | -687.594652 |
| Nuclear repulsion energy | 265.206835 |
| 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' | 3326 | 3160 | 0.02 | |||
| 2 | A' | 3310 | 3145 | 0.79 | |||
| 3 | A' | 3291 | 3127 | 1.15 | |||
| 4 | A' | 1590 | 1511 | 14.67 | |||
| 5 | A' | 1507 | 1432 | 52.05 | |||
| 6 | A' | 1416 | 1346 | 18.38 | |||
| 7 | A' | 1264 | 1201 | 71.88 | |||
| 8 | A' | 1236 | 1174 | 20.27 | |||
| 9 | A' | 1176 | 1117 | 5.34 | |||
| 10 | A' | 1099 | 1045 | 10.69 | |||
| 11 | A' | 1038 | 986 | 23.53 | |||
| 12 | A' | 935 | 888 | 24.74 | |||
| 13 | A' | 891 | 847 | 1.23 | |||
| 14 | A' | 504 | 479 | 3.25 | |||
| 15 | A' | 314 | 299 | 0.44 | |||
| 16 | A" | 809 | 769 | 3.61 | |||
| 17 | A" | 761 | 723 | 28.12 | |||
| 18 | A" | 716 | 681 | 50.38 | |||
| 19 | A" | 618 | 588 | 11.62 | |||
| 20 | A" | 560 | 532 | 0.00 | |||
| 21 | A" | 216 | 205 | 1.95 |
| A | B | C |
|---|---|---|
| 0.30677 | 0.07164 | 0.05808 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.267 | 0.000 |
| C2 | 1.311 | -0.129 | 0.000 |
| C3 | 1.269 | -1.559 | 0.000 |
| C4 | -0.055 | -1.905 | 0.000 |
| O5 | -0.842 | -0.789 | 0.000 |
| Cl6 | -0.712 | 1.813 | 0.000 |
| H7 | 2.173 | 0.520 | 0.000 |
| H8 | 2.108 | -2.239 | 0.000 |
| H9 | -0.585 | -2.844 | 0.000 |
| C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3692 | 2.2235 | 2.1727 | 1.3509 | 1.7024 | 2.1874 | 3.2747 | 3.1652 | C2 | 1.3692 | 1.4305 | 2.2403 | 2.2520 | 2.8043 | 1.0789 | 2.2559 | 3.3112 | C3 | 2.2235 | 1.4305 | 1.3682 | 2.2473 | 3.9111 | 2.2667 | 1.0800 | 2.2557 | C4 | 2.1727 | 2.2403 | 1.3682 | 1.3660 | 3.7761 | 3.2927 | 2.1880 | 1.0781 | O5 | 1.3509 | 2.2520 | 2.2473 | 1.3660 | 2.6057 | 3.2870 | 3.2872 | 2.0706 | Cl6 | 1.7024 | 2.8043 | 3.9111 | 3.7761 | 2.6057 | 3.1615 | 4.9371 | 4.6587 | H7 | 2.1874 | 1.0789 | 2.2667 | 3.2927 | 3.2870 | 3.1615 | 2.7600 | 4.3496 | H8 | 3.2747 | 2.2559 | 1.0800 | 2.1880 | 3.2872 | 4.9371 | 2.7600 | 2.7597 | H9 | 3.1652 | 3.3112 | 2.2557 | 1.0781 | 2.0706 | 4.6587 | 4.3496 | 2.7597 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 105.137 | C1 | C2 | H7 | 126.223 | |
| C1 | O5 | C4 | 106.206 | C2 | C1 | O5 | 111.772 | |
| C2 | C1 | Cl6 | 131.534 | C2 | C3 | C4 | 106.328 | |
| C2 | C3 | H8 | 127.387 | C3 | C2 | H7 | 128.640 | |
| C3 | C4 | O5 | 110.557 | C3 | C4 | H9 | 134.131 | |
| C4 | C3 | H8 | 126.285 | O5 | C1 | Cl6 | 116.695 | |
| O5 | C4 | H9 | 115.312 |