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 | -41.014916 |
Energy at 298.15K | -41.021592 |
HF Energy | -40.613545 |
Nuclear repulsion energy | 89.172468 |
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' | 3109 | 3034 | 31.70 | |||
2 | A' | 3091 | 3017 | 14.01 | |||
3 | A' | 3084 | 3010 | 14.24 | |||
4 | A' | 2974 | 2903 | 30.65 | |||
5 | A' | 2972 | 2901 | 34.41 | |||
6 | A' | 1674 | 1634 | 12.73 | |||
7 | A' | 1530 | 1494 | 11.24 | |||
8 | A' | 1525 | 1488 | 0.49 | |||
9 | A' | 1462 | 1427 | 1.83 | |||
10 | A' | 1460 | 1425 | 6.78 | |||
11 | A' | 1342 | 1310 | 26.38 | |||
12 | A' | 1178 | 1150 | 27.36 | |||
13 | A' | 1098 | 1072 | 2.55 | |||
14 | A' | 1063 | 1038 | 10.42 | |||
15 | A' | 905 | 883 | 26.39 | |||
16 | A' | 565 | 551 | 21.50 | |||
17 | A' | 510 | 498 | 0.12 | |||
18 | A' | 328 | 320 | 0.47 | |||
19 | A' | 228 | 223 | 1.44 | |||
20 | A" | 3079 | 3005 | 21.86 | |||
21 | A" | 3057 | 2984 | 32.95 | |||
22 | A" | 1507 | 1471 | 8.75 | |||
23 | A" | 1484 | 1448 | 11.36 | |||
24 | A" | 1099 | 1073 | 0.29 | |||
25 | A" | 1065 | 1039 | 0.85 | |||
26 | A" | 781 | 762 | 20.86 | |||
27 | A" | 426 | 416 | 2.86 | |||
28 | A" | 239 | 233 | 2.95 | |||
29 | A" | 178 | 174 | 1.48 | |||
30 | A" | 52 | 51 | 0.05 |
A | B | C |
---|---|---|
0.15206 | 0.10496 | 0.06360 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.246 | 2.700 | 0.000 |
Cl2 | -1.316 | -0.758 | 0.000 |
C3 | 1.949 | -1.177 | 0.000 |
C4 | -0.580 | 1.971 | 0.000 |
H5 | -1.206 | 2.138 | 0.892 |
H6 | -1.206 | 2.138 | -0.892 |
C7 | 0.000 | 0.557 | 0.000 |
C8 | 1.326 | 0.221 | 0.000 |
H9 | 2.023 | 1.070 | 0.000 |
H10 | 1.174 | -1.956 | 0.000 |
H11 | 2.585 | -1.315 | -0.891 |
H12 | 2.585 | -1.315 | 0.891 |
H1 | Cl2 | C3 | C4 | H5 | H6 | C7 | C8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 3.7946 | 4.2345 | 1.1026 | 1.7941 | 1.7941 | 2.1578 | 2.7048 | 2.4116 | 4.7482 | 4.7319 | 4.7319 | Cl2 | 3.7946 | 3.2910 | 2.8259 | 3.0326 | 3.0326 | 1.8599 | 2.8169 | 3.8060 | 2.7628 | 4.0398 | 4.0398 | C3 | 4.2345 | 3.2910 | 4.0376 | 4.6621 | 4.6621 | 2.6080 | 1.5298 | 2.2477 | 1.0991 | 1.1039 | 1.1039 | C4 | 1.1026 | 2.8259 | 4.0376 | 1.1022 | 1.1022 | 1.5285 | 2.5878 | 2.7547 | 4.3010 | 4.6488 | 4.6488 | H5 | 1.7941 | 3.0326 | 4.6621 | 1.1022 | 1.7844 | 2.1797 | 3.2988 | 3.5157 | 4.8191 | 5.4292 | 5.1279 | H6 | 1.7941 | 3.0326 | 4.6621 | 1.1022 | 1.7844 | 2.1797 | 3.2988 | 3.5157 | 4.8191 | 5.1279 | 5.4292 | C7 | 2.1578 | 1.8599 | 2.6080 | 1.5285 | 2.1797 | 2.1797 | 1.3678 | 2.0868 | 2.7736 | 3.3137 | 3.3137 | C8 | 2.7048 | 2.8169 | 1.5298 | 2.5878 | 3.2988 | 3.2988 | 1.3678 | 1.0986 | 2.1822 | 2.1768 | 2.1768 | H9 | 2.4116 | 3.8060 | 2.2477 | 2.7547 | 3.5157 | 3.5157 | 2.0868 | 1.0986 | 3.1429 | 2.6074 | 2.6074 | H10 | 4.7482 | 2.7628 | 1.0991 | 4.3010 | 4.8191 | 4.8191 | 2.7736 | 2.1822 | 3.1429 | 1.7880 | 1.7880 | H11 | 4.7319 | 4.0398 | 1.1039 | 4.6488 | 5.4292 | 5.1279 | 3.3137 | 2.1768 | 2.6074 | 1.7880 | 1.7828 | H12 | 4.7319 | 4.0398 | 1.1039 | 4.6488 | 5.1279 | 5.4292 | 3.3137 | 2.1768 | 2.6074 | 1.7880 | 1.7828 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | H5 | 108.930 | H1 | C4 | H6 | 108.930 | |
H1 | C4 | C7 | 109.124 | Cl2 | C7 | C4 | 112.660 | |
Cl2 | C7 | C8 | 120.796 | C3 | C8 | C7 | 128.247 | |
C3 | C8 | H9 | 116.601 | C4 | C7 | C8 | 126.545 | |
H5 | C4 | H6 | 108.085 | H5 | C4 | C7 | 110.863 | |
H6 | C4 | C7 | 110.863 | C7 | C8 | H9 | 115.152 | |
C8 | C3 | H10 | 111.152 | C8 | C3 | H11 | 110.439 | |
C8 | C3 | H12 | 110.439 | H10 | C3 | H11 | 108.507 | |
H10 | C3 | H12 | 108.507 | H11 | C3 | H12 | 107.695 |
Electronic state