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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 | -688.468866 |
| Energy at 298.15K | -688.472582 |
| HF Energy | -687.554489 |
| Nuclear repulsion energy | 262.708291 |
| 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' | 3306 | 3197 | ||||
| 2 | A' | 3290 | 3181 | ||||
| 3 | A' | 3268 | 3160 | ||||
| 4 | A' | 1591 | 1539 | ||||
| 5 | A' | 1516 | 1465 | ||||
| 6 | A' | 1399 | 1353 | ||||
| 7 | A' | 1231 | 1190 | ||||
| 8 | A' | 1205 | 1165 | ||||
| 9 | A' | 1146 | 1109 | ||||
| 10 | A' | 1074 | 1038 | ||||
| 11 | A' | 1013 | 980 | ||||
| 12 | A' | 914 | 884 | ||||
| 13 | A' | 877 | 848 | ||||
| 14 | A' | 490 | 474 | ||||
| 15 | A' | 308 | 298 | ||||
| 16 | A" | 826 | 798 | ||||
| 17 | A" | 777 | 751 | ||||
| 18 | A" | 717 | 694 | ||||
| 19 | A" | 612 | 592 | ||||
| 20 | A" | 587 | 568 | ||||
| 21 | A" | 221 | 214 |
| A | B | C |
|---|---|---|
| 0.30110 | 0.07033 | 0.05701 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.269 | 0.000 |
| C2 | 1.326 | -0.104 | 0.000 |
| C3 | 1.308 | -1.552 | 0.000 |
| C4 | -0.018 | -1.922 | 0.000 |
| O5 | -0.837 | -0.810 | 0.000 |
| Cl6 | -0.754 | 1.816 | 0.000 |
| H7 | 2.187 | 0.565 | 0.000 |
| H8 | 2.168 | -2.225 | 0.000 |
| H9 | -0.538 | -2.880 | 0.000 |
| C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3770 | 2.2416 | 2.1914 | 1.3658 | 1.7211 | 2.2066 | 3.3040 | 3.1946 | C2 | 1.3770 | 1.4477 | 2.2610 | 2.2747 | 2.8302 | 1.0906 | 2.2816 | 3.3436 | C3 | 2.2416 | 1.4477 | 1.3769 | 2.2689 | 3.9486 | 2.2922 | 1.0920 | 2.2742 | C4 | 2.1914 | 2.2610 | 1.3769 | 1.3805 | 3.8102 | 3.3242 | 2.2068 | 1.0897 | O5 | 1.3658 | 2.2747 | 2.2689 | 1.3805 | 2.6281 | 3.3216 | 3.3205 | 2.0909 | Cl6 | 1.7211 | 2.8302 | 3.9486 | 3.8102 | 2.6281 | 3.1952 | 4.9862 | 4.7013 | H7 | 2.2066 | 1.0906 | 2.2922 | 3.3242 | 3.3216 | 3.1952 | 2.7900 | 4.3926 | H8 | 3.3040 | 2.2816 | 1.0920 | 2.2068 | 3.3205 | 4.9862 | 2.7900 | 2.7842 | H9 | 3.1946 | 3.3436 | 2.2742 | 1.0897 | 2.0909 | 4.7013 | 4.3926 | 2.7842 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 105.010 | C1 | C2 | H7 | 126.422 | |
| C1 | O5 | C4 | 105.866 | C2 | C1 | O5 | 112.064 | |
| C2 | C1 | Cl6 | 131.682 | C2 | C3 | C4 | 106.324 | |
| C2 | C3 | H8 | 127.337 | C3 | C2 | H7 | 128.568 | |
| C3 | C4 | O5 | 110.736 | C3 | C4 | H9 | 134.113 | |
| C4 | C3 | H8 | 126.339 | O5 | C1 | Cl6 | 116.254 | |
| O5 | C4 | H9 | 115.151 |