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 | -691.161953 |
Energy at 298.15K | -691.172640 |
Nuclear repulsion energy | 292.151439 |
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' | 3246 | 2949 | 18.93 | |||
2 | A' | 3227 | 2932 | 43.06 | |||
3 | A' | 3166 | 2876 | 23.22 | |||
4 | A' | 3143 | 2856 | 57.24 | |||
5 | A' | 3119 | 2834 | 34.57 | |||
6 | A' | 1659 | 1508 | 3.11 | |||
7 | A' | 1642 | 1492 | 4.49 | |||
8 | A' | 1621 | 1473 | 7.62 | |||
9 | A' | 1616 | 1469 | 1.35 | |||
10 | A' | 1586 | 1441 | 7.81 | |||
11 | A' | 1540 | 1400 | 28.69 | |||
12 | A' | 1515 | 1376 | 19.49 | |||
13 | A' | 1398 | 1270 | 31.76 | |||
14 | A' | 1284 | 1167 | 308.44 | |||
15 | A' | 1254 | 1139 | 30.94 | |||
16 | A' | 1147 | 1042 | 1.91 | |||
17 | A' | 1125 | 1023 | 13.60 | |||
18 | A' | 975 | 886 | 14.28 | |||
19 | A' | 810 | 736 | 66.54 | |||
20 | A' | 513 | 466 | 0.57 | |||
21 | A' | 404 | 367 | 2.56 | |||
22 | A' | 284 | 258 | 3.14 | |||
23 | A' | 132 | 120 | 1.33 | |||
24 | A" | 3308 | 3006 | 8.20 | |||
25 | A" | 3235 | 2940 | 47.41 | |||
26 | A" | 3174 | 2884 | 43.88 | |||
27 | A" | 3144 | 2856 | 45.06 | |||
28 | A" | 1600 | 1453 | 5.49 | |||
29 | A" | 1421 | 1291 | 4.21 | |||
30 | A" | 1411 | 1282 | 0.46 | |||
31 | A" | 1328 | 1206 | 6.48 | |||
32 | A" | 1283 | 1166 | 3.01 | |||
33 | A" | 1152 | 1047 | 1.47 | |||
34 | A" | 881 | 801 | 0.13 | |||
35 | A" | 856 | 778 | 0.07 | |||
36 | A" | 273 | 248 | 1.25 | |||
37 | A" | 169 | 154 | 9.74 | |||
38 | A" | 91 | 83 | 1.76 | |||
39 | A" | 65 | 59 | 0.40 |
A | B | C |
---|---|---|
0.56338 | 0.02915 | 0.02830 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.347 | -0.278 | 0.000 |
Cl2 | -2.663 | 0.933 | 0.000 |
C3 | 0.000 | 0.412 | 0.000 |
C4 | 3.225 | -1.304 | 0.000 |
C5 | 2.286 | -0.119 | 0.000 |
O6 | 0.968 | -0.582 | 0.000 |
H7 | 4.255 | -0.964 | 0.000 |
H8 | -1.472 | -0.886 | 0.880 |
H9 | -1.472 | -0.886 | -0.880 |
H10 | 0.092 | 1.045 | -0.879 |
H11 | 0.092 | 1.045 | 0.879 |
H12 | 3.066 | -1.917 | -0.878 |
H13 | 3.066 | -1.917 | 0.878 |
H14 | 2.458 | 0.502 | 0.877 |
H15 | 2.458 | 0.502 | -0.877 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7877 | 1.5136 | 4.6865 | 3.6364 | 2.3355 | 5.6438 | 1.0767 | 1.0767 | 2.1430 | 2.1430 | 4.7888 | 4.7888 | 3.9819 | 3.9819 | Cl2 | 1.7877 | 2.7134 | 6.2988 | 5.0590 | 3.9345 | 7.1728 | 2.3452 | 2.3452 | 2.8935 | 2.8935 | 6.4582 | 6.4582 | 5.2130 | 5.2130 | C3 | 1.5136 | 2.7134 | 3.6534 | 2.3464 | 1.3877 | 4.4715 | 2.1503 | 2.1503 | 1.0870 | 1.0870 | 3.9488 | 3.9488 | 2.6111 | 2.6111 | C4 | 4.6865 | 6.2988 | 3.6534 | 1.5125 | 2.3698 | 1.0838 | 4.7971 | 4.7971 | 4.0138 | 4.0138 | 1.0828 | 1.0828 | 2.1496 | 2.1496 | C5 | 3.6364 | 5.0590 | 2.3464 | 1.5125 | 1.3965 | 2.1427 | 3.9344 | 3.9344 | 2.6344 | 2.6344 | 2.1477 | 2.1477 | 1.0885 | 1.0885 | O6 | 2.3355 | 3.9345 | 1.3877 | 2.3698 | 1.3965 | 3.3084 | 2.6115 | 2.6115 | 2.0466 | 2.0466 | 2.6366 | 2.6366 | 2.0405 | 2.0405 | H7 | 5.6438 | 7.1728 | 4.4715 | 1.0838 | 2.1427 | 3.3084 | 5.7940 | 5.7940 | 4.7051 | 4.7051 | 1.7586 | 1.7586 | 2.4795 | 2.4795 | H8 | 1.0767 | 2.3452 | 2.1503 | 4.7971 | 3.9344 | 2.6115 | 5.7940 | 1.7598 | 3.0438 | 2.4843 | 4.9741 | 4.6531 | 4.1672 | 4.5226 | H9 | 1.0767 | 2.3452 | 2.1503 | 4.7971 | 3.9344 | 2.6115 | 5.7940 | 1.7598 | 2.4843 | 3.0438 | 4.6531 | 4.9741 | 4.5226 | 4.1672 | H10 | 2.1430 | 2.8935 | 1.0870 | 4.0138 | 2.6344 | 2.0466 | 4.7051 | 3.0438 | 2.4843 | 1.7576 | 4.1974 | 4.5502 | 2.9962 | 2.4275 | H11 | 2.1430 | 2.8935 | 1.0870 | 4.0138 | 2.6344 | 2.0466 | 4.7051 | 2.4843 | 3.0438 | 1.7576 | 4.5502 | 4.1974 | 2.4275 | 2.9962 | H12 | 4.7888 | 6.4582 | 3.9488 | 1.0828 | 2.1477 | 2.6366 | 1.7586 | 4.9741 | 4.6531 | 4.1974 | 4.5502 | 1.7562 | 3.0501 | 2.4942 | H13 | 4.7888 | 6.4582 | 3.9488 | 1.0828 | 2.1477 | 2.6366 | 1.7586 | 4.6531 | 4.9741 | 4.5502 | 4.1974 | 1.7562 | 2.4942 | 3.0501 | H14 | 3.9819 | 5.2130 | 2.6111 | 2.1496 | 1.0885 | 2.0405 | 2.4795 | 4.1672 | 4.5226 | 2.9962 | 2.4275 | 3.0501 | 2.4942 | 1.7549 | H15 | 3.9819 | 5.2130 | 2.6111 | 2.1496 | 1.0885 | 2.0405 | 2.4795 | 4.5226 | 4.1672 | 2.4275 | 2.9962 | 2.4942 | 3.0501 | 1.7549 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 107.141 | C1 | C3 | H10 | 109.905 | |
C1 | C3 | H11 | 109.905 | Cl2 | C1 | C3 | 110.277 | |
Cl2 | C1 | H8 | 107.295 | Cl2 | C1 | H9 | 107.295 | |
C3 | C1 | H8 | 111.105 | C3 | C1 | H9 | 111.105 | |
C3 | O6 | C5 | 114.867 | C4 | C5 | O6 | 109.037 | |
C4 | C5 | H14 | 110.404 | C4 | C5 | H15 | 110.404 | |
C5 | C4 | H7 | 110.139 | C5 | C4 | H12 | 110.605 | |
C5 | C4 | H13 | 110.605 | O6 | C3 | H10 | 111.003 | |
O6 | C3 | H11 | 111.003 | O6 | C5 | H14 | 109.774 | |
O6 | C5 | H15 | 109.774 | H7 | C4 | H12 | 108.523 | |
H7 | C4 | H13 | 108.523 | H8 | C1 | H9 | 109.617 | |
H10 | C3 | H11 | 107.892 | H12 | C4 | H13 | 108.381 | |
H14 | C5 | H15 | 107.432 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.303 | |||
2 | Cl | -0.345 | |||
3 | C | 0.451 | |||
4 | C | -0.387 | |||
5 | C | 0.245 | |||
6 | O | -0.806 | |||
7 | H | 0.117 | |||
8 | H | 0.152 | |||
9 | H | 0.152 | |||
10 | H | 0.131 | |||
11 | H | 0.131 | |||
12 | H | 0.123 | |||
13 | H | 0.123 | |||
14 | H | 0.108 | |||
15 | H | 0.108 |
x | y | z | Total | |
---|---|---|---|---|
2.251 | -0.237 | 0.000 | 2.264 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.858 | -1.326 | 0.000 |
y | -1.326 | 9.260 | 0.000 |
z | 0.000 | 0.000 | 8.175 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |