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 | -615.717489 |
Energy at 298.15K | -615.724415 |
HF Energy | -615.024072 |
Nuclear repulsion energy | 214.194679 |
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' | 3255 | 3048 | 13.60 | |||
2 | A' | 3239 | 3034 | 10.02 | |||
3 | A' | 3233 | 3028 | 6.85 | |||
4 | A' | 3128 | 2929 | 22.95 | |||
5 | A' | 3126 | 2928 | 14.02 | |||
6 | A' | 1760 | 1648 | 10.60 | |||
7 | A' | 1554 | 1455 | 7.30 | |||
8 | A' | 1545 | 1447 | 0.59 | |||
9 | A' | 1466 | 1373 | 1.60 | |||
10 | A' | 1462 | 1369 | 2.14 | |||
11 | A' | 1356 | 1270 | 24.22 | |||
12 | A' | 1210 | 1133 | 27.29 | |||
13 | A' | 1144 | 1071 | 1.81 | |||
14 | A' | 1071 | 1003 | 12.11 | |||
15 | A' | 943 | 883 | 22.82 | |||
16 | A' | 643 | 602 | 18.79 | |||
17 | A' | 536 | 502 | 0.52 | |||
18 | A' | 349 | 327 | 0.32 | |||
19 | A' | 242 | 226 | 1.23 | |||
20 | A" | 3217 | 3013 | 10.52 | |||
21 | A" | 3202 | 2998 | 16.96 | |||
22 | A" | 1545 | 1447 | 5.33 | |||
23 | A" | 1527 | 1430 | 7.47 | |||
24 | A" | 1104 | 1034 | 0.05 | |||
25 | A" | 1080 | 1012 | 0.97 | |||
26 | A" | 829 | 776 | 12.89 | |||
27 | A" | 466 | 436 | 0.92 | |||
28 | A" | 253 | 237 | 1.67 | |||
29 | A" | 191 | 179 | 1.30 | |||
30 | A" | 91 | 85 | 0.04 |
A | B | C |
---|---|---|
0.16441 | 0.11117 | 0.06799 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.366 | 2.617 | 0.000 |
Cl2 | -1.294 | -0.659 | 0.000 |
C3 | 1.836 | -1.242 | 0.000 |
C4 | -0.483 | 1.935 | 0.000 |
H5 | -1.094 | 2.134 | 0.880 |
H6 | -1.094 | 2.134 | -0.880 |
C7 | 0.000 | 0.520 | 0.000 |
C8 | 1.287 | 0.147 | 0.000 |
H9 | 2.006 | 0.959 | 0.000 |
H10 | 1.043 | -1.984 | 0.000 |
H11 | 2.462 | -1.407 | -0.878 |
H12 | 2.462 | -1.407 | 0.878 |
H1 | Cl2 | C3 | C4 | H5 | H6 | C7 | C8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 3.6720 | 4.1298 | 1.0885 | 1.7716 | 1.7716 | 2.1289 | 2.6363 | 2.3320 | 4.6503 | 4.6212 | 4.6212 | Cl2 | 3.6720 | 3.1841 | 2.7177 | 2.9348 | 2.9348 | 1.7500 | 2.7037 | 3.6753 | 2.6862 | 3.9290 | 3.9290 | C3 | 4.1298 | 3.1841 | 3.9337 | 4.5563 | 4.5563 | 2.5449 | 1.4937 | 2.2082 | 1.0862 | 1.0907 | 1.0907 | C4 | 1.0885 | 2.7177 | 3.9337 | 1.0897 | 1.0897 | 1.4956 | 2.5161 | 2.6734 | 4.2055 | 4.5400 | 4.5400 | H5 | 1.7716 | 2.9348 | 4.5563 | 1.0897 | 1.7598 | 2.1394 | 3.2238 | 3.4300 | 4.7219 | 5.3172 | 5.0182 | H6 | 1.7716 | 2.9348 | 4.5563 | 1.0897 | 1.7598 | 2.1394 | 3.2238 | 3.4300 | 4.7219 | 5.0182 | 5.3172 | C7 | 2.1289 | 1.7500 | 2.5449 | 1.4956 | 2.1394 | 2.1394 | 1.3401 | 2.0538 | 2.7120 | 3.2471 | 3.2471 | C8 | 2.6363 | 2.7037 | 1.4937 | 2.5161 | 3.2238 | 3.2238 | 1.3401 | 1.0850 | 2.1446 | 2.1366 | 2.1366 | H9 | 2.3320 | 3.6753 | 2.2082 | 2.6734 | 3.4300 | 3.4300 | 2.0538 | 1.0850 | 3.0970 | 2.5648 | 2.5648 | H10 | 4.6503 | 2.6862 | 1.0862 | 4.2055 | 4.7219 | 4.7219 | 2.7120 | 2.1446 | 3.0970 | 1.7659 | 1.7659 | H11 | 4.6212 | 3.9290 | 1.0907 | 4.5400 | 5.3172 | 5.0182 | 3.2471 | 2.1366 | 2.5648 | 1.7659 | 1.7564 | H12 | 4.6212 | 3.9290 | 1.0907 | 4.5400 | 5.0182 | 5.3172 | 3.2471 | 2.1366 | 2.5648 | 1.7659 | 1.7564 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | H5 | 108.848 | H1 | C4 | H6 | 108.848 | |
H1 | C4 | C7 | 109.946 | Cl2 | C7 | C4 | 113.493 | |
Cl2 | C7 | C8 | 121.522 | C3 | C8 | C7 | 127.726 | |
C3 | C8 | H9 | 116.925 | C4 | C7 | C8 | 124.985 | |
H5 | C4 | H6 | 107.705 | H5 | C4 | C7 | 110.716 | |
H6 | C4 | C7 | 110.716 | C7 | C8 | H9 | 115.349 | |
C8 | C3 | H10 | 111.487 | C8 | C3 | H11 | 110.560 | |
C8 | C3 | H12 | 110.560 | H10 | C3 | H11 | 108.426 | |
H10 | C3 | H12 | 108.426 | H11 | C3 | H12 | 107.245 |
Electronic state