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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 | -688.377100 |
| Energy at 298.15K | -688.380760 |
| HF Energy | -687.530229 |
| Nuclear repulsion energy | 264.746209 |
| 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' | 3372 | 3172 | 0.13 | |||
| 2 | A' | 3352 | 3153 | 0.78 | |||
| 3 | A' | 3335 | 3137 | 1.25 | |||
| 4 | A' | 1610 | 1514 | 11.21 | |||
| 5 | A' | 1525 | 1434 | 63.44 | |||
| 6 | A' | 1434 | 1349 | 10.01 | |||
| 7 | A' | 1278 | 1202 | 40.43 | |||
| 8 | A' | 1241 | 1168 | 54.35 | |||
| 9 | A' | 1170 | 1101 | 5.13 | |||
| 10 | A' | 1109 | 1043 | 9.89 | |||
| 11 | A' | 1053 | 990 | 24.83 | |||
| 12 | A' | 933 | 878 | 25.79 | |||
| 13 | A' | 892 | 839 | 2.80 | |||
| 14 | A' | 505 | 475 | 3.53 | |||
| 15 | A' | 320 | 301 | 0.72 | |||
| 16 | A" | 790 | 743 | 11.85 | |||
| 17 | A" | 748 | 704 | 34.32 | |||
| 18 | A" | 699 | 657 | 55.64 | |||
| 19 | A" | 595 | 560 | 9.71 | |||
| 20 | A" | 536 | 504 | 0.52 | |||
| 21 | A" | 206 | 194 | 2.09 |
| A | B | C |
|---|---|---|
| 0.30620 | 0.07136 | 0.05787 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.274 | 0.000 |
| C2 | 1.314 | -0.109 | 0.000 |
| C3 | 1.295 | -1.538 | 0.000 |
| C4 | -0.020 | -1.914 | 0.000 |
| O5 | -0.831 | -0.804 | 0.000 |
| Cl6 | -0.745 | 1.804 | 0.000 |
| H7 | 2.166 | 0.550 | 0.000 |
| H8 | 2.145 | -2.201 | 0.000 |
| H9 | -0.533 | -2.859 | 0.000 |
| C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.3686 | 2.2269 | 2.1879 | 1.3606 | 1.7019 | 2.1830 | 3.2743 | 3.1777 | C2 | 1.3686 | 1.4291 | 2.2445 | 2.2548 | 2.8104 | 1.0764 | 2.2506 | 3.3127 | C3 | 2.2269 | 1.4291 | 1.3678 | 2.2495 | 3.9153 | 2.2614 | 1.0773 | 2.2555 | C4 | 2.1879 | 2.2445 | 1.3678 | 1.3752 | 3.7880 | 3.2931 | 2.1831 | 1.0752 | O5 | 1.3606 | 2.2548 | 2.2495 | 1.3752 | 2.6089 | 3.2879 | 3.2872 | 2.0769 | Cl6 | 1.7019 | 2.8104 | 3.9153 | 3.7880 | 2.6089 | 3.1694 | 4.9382 | 4.6676 | H7 | 2.1830 | 1.0764 | 2.2614 | 3.2931 | 3.2879 | 3.1694 | 2.7502 | 4.3473 | H8 | 3.2743 | 2.2506 | 1.0773 | 2.1831 | 3.2872 | 4.9382 | 2.7502 | 2.7570 | H9 | 3.1777 | 3.3127 | 2.2555 | 1.0752 | 2.0769 | 4.6676 | 4.3473 | 2.7570 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C2 | C3 | 105.482 | C1 | C2 | H7 | 126.059 | |
| C1 | O5 | C4 | 106.202 | C2 | C1 | O5 | 111.413 | |
| C2 | C1 | Cl6 | 132.198 | C2 | C3 | C4 | 106.719 | |
| C2 | C3 | H8 | 127.225 | C3 | C2 | H7 | 128.458 | |
| C3 | C4 | O5 | 110.184 | C3 | C4 | H9 | 134.468 | |
| C4 | C3 | H8 | 126.056 | O5 | C1 | Cl6 | 116.389 | |
| O5 | C4 | H9 | 115.348 |