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 | -615.751186 |
Energy at 298.15K | -615.758027 |
HF Energy | -615.064735 |
Nuclear repulsion energy | 213.919247 |
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' | 3201 | 3042 | 13.83 | |||
2 | A' | 3185 | 3027 | 10.21 | |||
3 | A' | 3179 | 3021 | 6.60 | |||
4 | A' | 3079 | 2926 | 24.09 | |||
5 | A' | 3077 | 2924 | 13.24 | |||
6 | A' | 1733 | 1647 | 11.53 | |||
7 | A' | 1532 | 1456 | 13.98 | |||
8 | A' | 1524 | 1448 | 0.36 | |||
9 | A' | 1452 | 1380 | 2.89 | |||
10 | A' | 1449 | 1377 | 7.19 | |||
11 | A' | 1347 | 1280 | 26.90 | |||
12 | A' | 1196 | 1137 | 27.73 | |||
13 | A' | 1133 | 1077 | 1.87 | |||
14 | A' | 1062 | 1009 | 12.90 | |||
15 | A' | 933 | 887 | 26.06 | |||
16 | A' | 638 | 607 | 18.78 | |||
17 | A' | 533 | 507 | 0.59 | |||
18 | A' | 347 | 330 | 0.34 | |||
19 | A' | 241 | 229 | 0.85 | |||
20 | A" | 3161 | 3004 | 10.17 | |||
21 | A" | 3145 | 2989 | 16.55 | |||
22 | A" | 1526 | 1450 | 9.81 | |||
23 | A" | 1507 | 1432 | 12.08 | |||
24 | A" | 1091 | 1037 | 0.21 | |||
25 | A" | 1067 | 1014 | 0.98 | |||
26 | A" | 805 | 765 | 19.17 | |||
27 | A" | 458 | 435 | 2.72 | |||
28 | A" | 252 | 239 | 2.62 | |||
29 | A" | 188 | 178 | 1.78 | |||
30 | A" | 62 | 59 | 0.01 |
A | B | C |
---|---|---|
0.16449 | 0.11069 | 0.06783 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.328 | 2.634 | 0.000 |
Cl2 | -1.287 | -0.671 | 0.000 |
C3 | 1.850 | -1.229 | 0.000 |
C4 | -0.509 | 1.932 | 0.000 |
H5 | -1.127 | 2.118 | 0.882 |
H6 | -1.127 | 2.118 | -0.882 |
C7 | 0.000 | 0.526 | 0.000 |
C8 | 1.287 | 0.157 | 0.000 |
H9 | 2.006 | 0.976 | 0.000 |
H10 | 1.067 | -1.986 | 0.000 |
H11 | 2.482 | -1.385 | -0.880 |
H12 | 2.482 | -1.385 | 0.880 |
H1 | Cl2 | C3 | C4 | H5 | H6 | C7 | C8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 3.6783 | 4.1527 | 1.0922 | 1.7775 | 1.7775 | 2.1337 | 2.6571 | 2.3597 | 4.6794 | 4.6447 | 4.6447 | Cl2 | 3.6783 | 3.1872 | 2.7161 | 2.9292 | 2.9292 | 1.7575 | 2.7045 | 3.6824 | 2.6975 | 3.9361 | 3.9361 | C3 | 4.1527 | 3.1872 | 3.9439 | 4.5657 | 4.5657 | 2.5503 | 1.4957 | 2.2105 | 1.0893 | 1.0943 | 1.0943 | C4 | 1.0922 | 2.7161 | 3.9439 | 1.0931 | 1.0931 | 1.4948 | 2.5251 | 2.6903 | 4.2229 | 4.5518 | 4.5518 | H5 | 1.7775 | 2.9292 | 4.5657 | 1.0931 | 1.7639 | 2.1408 | 3.2333 | 3.4495 | 4.7370 | 5.3293 | 5.0296 | H6 | 1.7775 | 2.9292 | 4.5657 | 1.0931 | 1.7639 | 2.1408 | 3.2333 | 3.4495 | 4.7370 | 5.0296 | 5.3293 | C7 | 2.1337 | 1.7575 | 2.5503 | 1.4948 | 2.1408 | 2.1408 | 1.3394 | 2.0562 | 2.7296 | 3.2537 | 3.2537 | C8 | 2.6571 | 2.7045 | 1.4957 | 2.5251 | 3.2333 | 3.2333 | 1.3394 | 1.0900 | 2.1542 | 2.1398 | 2.1398 | H9 | 2.3597 | 3.6824 | 2.2105 | 2.6903 | 3.4495 | 3.4495 | 2.0562 | 1.0900 | 3.1075 | 2.5644 | 2.5644 | H10 | 4.6794 | 2.6975 | 1.0893 | 4.2229 | 4.7370 | 4.7370 | 2.7296 | 2.1542 | 3.1075 | 1.7710 | 1.7710 | H11 | 4.6447 | 3.9361 | 1.0943 | 4.5518 | 5.3293 | 5.0296 | 3.2537 | 2.1398 | 2.5644 | 1.7710 | 1.7600 | H12 | 4.6447 | 3.9361 | 1.0943 | 4.5518 | 5.0296 | 5.3293 | 3.2537 | 2.1398 | 2.5644 | 1.7710 | 1.7600 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | H5 | 108.852 | H1 | C4 | H6 | 108.852 | |
H1 | C4 | C7 | 110.155 | Cl2 | C7 | C4 | 113.010 | |
Cl2 | C7 | C8 | 121.095 | C3 | C8 | C7 | 128.113 | |
C3 | C8 | H9 | 116.626 | C4 | C7 | C8 | 125.894 | |
H5 | C4 | H6 | 107.572 | H5 | C4 | C7 | 110.670 | |
H6 | C4 | C7 | 110.670 | C7 | C8 | H9 | 115.260 | |
C8 | C3 | H10 | 111.930 | C8 | C3 | H11 | 110.455 | |
C8 | C3 | H12 | 110.455 | H10 | C3 | H11 | 108.391 | |
H10 | C3 | H12 | 108.391 | H11 | C3 | H12 | 107.061 |
Electronic state