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 | -688.384844 |
Energy at 298.15K | -688.388655 |
HF Energy | -687.524893 |
Nuclear repulsion energy | 265.129879 |
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' | 3374 | 3164 | 0.47 | |||
2 | A' | 3358 | 3149 | 0.32 | |||
3 | A' | 3340 | 3131 | 1.95 | |||
4 | A' | 1680 | 1575 | 12.57 | |||
5 | A' | 1584 | 1486 | 59.10 | |||
6 | A' | 1461 | 1370 | 11.27 | |||
7 | A' | 1308 | 1227 | 50.38 | |||
8 | A' | 1259 | 1180 | 33.75 | |||
9 | A' | 1183 | 1110 | 8.50 | |||
10 | A' | 1131 | 1061 | 17.23 | |||
11 | A' | 1061 | 994 | 18.83 | |||
12 | A' | 954 | 894 | 31.02 | |||
13 | A' | 907 | 850 | 1.80 | |||
14 | A' | 507 | 475 | 2.90 | |||
15 | A' | 321 | 301 | 0.40 | |||
16 | A" | 838 | 786 | 2.14 | |||
17 | A" | 799 | 749 | 21.07 | |||
18 | A" | 749 | 702 | 42.95 | |||
19 | A" | 626 | 587 | 11.00 | |||
20 | A" | 584 | 548 | 1.27 | |||
21 | A" | 227 | 213 | 1.73 |
A | B | C |
---|---|---|
0.30889 | 0.07136 | 0.05796 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.267 | 0.000 |
C2 | 1.308 | -0.093 | 0.000 |
C3 | 1.303 | -1.531 | 0.000 |
C4 | 0.001 | -1.910 | 0.000 |
O5 | -0.821 | -0.813 | 0.000 |
Cl6 | -0.760 | 1.798 | 0.000 |
H7 | 2.153 | 0.571 | 0.000 |
H8 | 2.159 | -2.184 | 0.000 |
H9 | -0.498 | -2.861 | 0.000 |
C1 | C2 | C3 | C4 | O5 | Cl6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3562 | 2.2212 | 2.1770 | 1.3567 | 1.7093 | 2.1746 | 3.2663 | 3.1679 | C2 | 1.3562 | 1.4385 | 2.2380 | 2.2469 | 2.8019 | 1.0751 | 2.2576 | 3.3052 | C3 | 2.2212 | 1.4385 | 1.3564 | 2.2423 | 3.9171 | 2.2676 | 1.0760 | 2.2391 | C4 | 2.1770 | 2.2380 | 1.3564 | 1.3704 | 3.7852 | 3.2843 | 2.1756 | 1.0744 | O5 | 1.3567 | 2.2469 | 2.2423 | 1.3704 | 2.6120 | 3.2803 | 3.2800 | 2.0736 | Cl6 | 1.7093 | 2.8019 | 3.9171 | 3.7852 | 2.6120 | 3.1611 | 4.9373 | 4.6670 | H7 | 2.1746 | 1.0751 | 2.2676 | 3.2843 | 3.2803 | 3.1611 | 2.7547 | 4.3370 | H8 | 3.2663 | 2.2576 | 1.0760 | 2.1756 | 3.2800 | 4.9373 | 2.7547 | 2.7421 | H9 | 3.1679 | 3.3052 | 2.2391 | 1.0744 | 2.0736 | 4.6670 | 4.3370 | 2.7421 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 105.229 | C1 | C2 | H7 | 126.475 | |
C1 | O5 | C4 | 105.932 | C2 | C1 | O5 | 111.832 | |
C2 | C1 | Cl6 | 131.793 | C2 | C3 | C4 | 106.364 | |
C2 | C3 | H8 | 127.153 | C3 | C2 | H7 | 128.296 | |
C3 | C4 | O5 | 110.642 | C3 | C4 | H9 | 133.859 | |
C4 | C3 | H8 | 126.482 | O5 | C1 | Cl6 | 116.375 | |
O5 | C4 | H9 | 115.499 |