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 | -657.438425 |
Energy at 298.15K | -657.450471 |
Nuclear repulsion energy | 281.676109 |
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' | 3091 | 2987 | 49.83 | |||
2 | A' | 3086 | 2982 | 29.45 | |||
3 | A' | 3039 | 2936 | 30.07 | |||
4 | A' | 3026 | 2924 | 43.54 | |||
5 | A' | 3017 | 2916 | 33.39 | |||
6 | A' | 3004 | 2903 | 9.72 | |||
7 | A' | 1529 | 1478 | 11.04 | |||
8 | A' | 1520 | 1468 | 0.42 | |||
9 | A' | 1507 | 1457 | 1.39 | |||
10 | A' | 1503 | 1452 | 0.57 | |||
11 | A' | 1499 | 1449 | 0.36 | |||
12 | A' | 1434 | 1385 | 4.30 | |||
13 | A' | 1413 | 1365 | 0.02 | |||
14 | A' | 1388 | 1341 | 19.55 | |||
15 | A' | 1337 | 1292 | 16.83 | |||
16 | A' | 1272 | 1229 | 7.61 | |||
17 | A' | 1135 | 1097 | 3.05 | |||
18 | A' | 1064 | 1029 | 0.49 | |||
19 | A' | 1051 | 1016 | 7.87 | |||
20 | A' | 1015 | 980 | 0.33 | |||
21 | A' | 909 | 878 | 1.39 | |||
22 | A' | 719 | 695 | 54.18 | |||
23 | A' | 451 | 436 | 4.13 | |||
24 | A' | 344 | 333 | 0.95 | |||
25 | A' | 259 | 250 | 2.15 | |||
26 | A' | 120 | 116 | 1.46 | |||
27 | A" | 3143 | 3037 | 22.70 | |||
28 | A" | 3086 | 2982 | 92.95 | |||
29 | A" | 3075 | 2972 | 16.41 | |||
30 | A" | 3047 | 2945 | 18.14 | |||
31 | A" | 3024 | 2922 | 2.14 | |||
32 | A" | 1521 | 1470 | 9.08 | |||
33 | A" | 1351 | 1306 | 0.66 | |||
34 | A" | 1345 | 1300 | 0.86 | |||
35 | A" | 1303 | 1259 | 0.53 | |||
36 | A" | 1233 | 1191 | 0.32 | |||
37 | A" | 1124 | 1086 | 1.79 | |||
38 | A" | 984 | 951 | 0.01 | |||
39 | A" | 853 | 824 | 1.42 | |||
40 | A" | 767 | 741 | 0.24 | |||
41 | A" | 739 | 715 | 4.68 | |||
42 | A" | 250 | 241 | 0.00 | |||
43 | A" | 155 | 149 | 0.42 | |||
44 | A" | 102 | 98 | 0.22 | |||
45 | A" | 73 | 70 | 1.47 |
A | B | C |
---|---|---|
0.50055 | 0.02598 | 0.02528 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.496 | 0.108 | 0.000 |
Cl2 | -2.455 | 1.660 | 0.000 |
C3 | 0.000 | 0.370 | 0.000 |
C4 | 0.807 | -0.935 | 0.000 |
C5 | 2.322 | -0.703 | 0.000 |
C6 | 3.129 | -2.003 | 0.000 |
H7 | 4.204 | -1.805 | 0.000 |
H8 | -1.817 | -0.437 | 0.887 |
H9 | -1.817 | -0.437 | -0.887 |
H10 | 0.261 | 0.971 | -0.878 |
H11 | 0.261 | 0.971 | 0.878 |
H12 | 0.534 | -1.537 | 0.876 |
H13 | 0.534 | -1.537 | -0.876 |
H14 | 2.595 | -0.102 | 0.875 |
H15 | 2.595 | -0.102 | -0.875 |
H16 | 2.907 | -2.611 | 0.882 |
H17 | 2.907 | -2.611 | -0.882 |
C1 | Cl2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8242 | 1.5189 | 2.5285 | 3.9034 | 5.0842 | 6.0129 | 1.0894 | 1.0894 | 2.1448 | 2.1448 | 2.7564 | 2.7564 | 4.1895 | 4.1895 | 5.2497 | 5.2497 | Cl2 | 1.8242 | 2.7732 | 4.1684 | 5.3294 | 6.6781 | 7.5066 | 2.3646 | 2.3646 | 2.9357 | 2.9357 | 4.4638 | 4.4638 | 5.4199 | 5.4199 | 6.9115 | 6.9115 | C3 | 1.5189 | 2.7732 | 1.5345 | 2.5579 | 3.9269 | 4.7335 | 2.1770 | 2.1770 | 1.0949 | 1.0949 | 2.1659 | 2.1659 | 2.7794 | 2.7794 | 4.2561 | 4.2561 | C4 | 2.5285 | 4.1684 | 1.5345 | 1.5326 | 2.5557 | 3.5069 | 2.8143 | 2.8143 | 2.1684 | 2.1684 | 1.0978 | 1.0978 | 2.1587 | 2.1587 | 2.8278 | 2.8278 | C5 | 3.9034 | 5.3294 | 2.5579 | 1.5326 | 1.5297 | 2.1810 | 4.2413 | 4.2413 | 2.7968 | 2.7968 | 2.1588 | 2.1588 | 1.0967 | 1.0967 | 2.1819 | 2.1819 | C6 | 5.0842 | 6.6781 | 3.9269 | 2.5557 | 1.5297 | 1.0933 | 5.2633 | 5.2633 | 4.2238 | 4.2238 | 2.7783 | 2.7783 | 2.1598 | 2.1598 | 1.0946 | 1.0946 | H7 | 6.0129 | 7.5066 | 4.7335 | 3.5069 | 2.1810 | 1.0933 | 6.2381 | 6.2381 | 4.9018 | 4.9018 | 3.7829 | 3.7829 | 2.5010 | 2.5010 | 1.7642 | 1.7642 | H8 | 1.0894 | 2.3646 | 2.1770 | 2.8143 | 4.2413 | 5.2633 | 6.2381 | 1.7738 | 3.0678 | 2.5096 | 2.5959 | 3.1381 | 4.4253 | 4.7632 | 5.2001 | 5.4929 | H9 | 1.0894 | 2.3646 | 2.1770 | 2.8143 | 4.2413 | 5.2633 | 6.2381 | 1.7738 | 2.5096 | 3.0678 | 3.1381 | 2.5959 | 4.7632 | 4.4253 | 5.4929 | 5.2001 | H10 | 2.1448 | 2.9357 | 1.0949 | 2.1684 | 2.7968 | 4.2238 | 4.9018 | 3.0678 | 2.5096 | 1.7550 | 3.0728 | 2.5230 | 3.1104 | 2.5695 | 4.7885 | 4.4534 | H11 | 2.1448 | 2.9357 | 1.0949 | 2.1684 | 2.7968 | 4.2238 | 4.9018 | 2.5096 | 3.0678 | 1.7550 | 2.5230 | 3.0728 | 2.5695 | 3.1104 | 4.4534 | 4.7885 | H12 | 2.7564 | 4.4638 | 2.1659 | 1.0978 | 2.1588 | 2.7783 | 3.7829 | 2.5959 | 3.1381 | 3.0728 | 2.5230 | 1.7530 | 2.5121 | 3.0625 | 2.6044 | 3.1426 | H13 | 2.7564 | 4.4638 | 2.1659 | 1.0978 | 2.1588 | 2.7783 | 3.7829 | 3.1381 | 2.5959 | 2.5230 | 3.0728 | 1.7530 | 3.0625 | 2.5121 | 3.1426 | 2.6044 | H14 | 4.1895 | 5.4199 | 2.7794 | 2.1587 | 1.0967 | 2.1598 | 2.5010 | 4.4253 | 4.7632 | 3.1104 | 2.5695 | 2.5121 | 3.0625 | 1.7505 | 2.5287 | 3.0795 | H15 | 4.1895 | 5.4199 | 2.7794 | 2.1587 | 1.0967 | 2.1598 | 2.5010 | 4.7632 | 4.4253 | 2.5695 | 3.1104 | 3.0625 | 2.5121 | 1.7505 | 3.0795 | 2.5287 | H16 | 5.2497 | 6.9115 | 4.2561 | 2.8278 | 2.1819 | 1.0946 | 1.7642 | 5.2001 | 5.4929 | 4.7885 | 4.4534 | 2.6044 | 3.1426 | 2.5287 | 3.0795 | 1.7646 | H17 | 5.2497 | 6.9115 | 4.2561 | 2.8278 | 2.1819 | 1.0946 | 1.7642 | 5.4929 | 5.2001 | 4.4534 | 4.7885 | 3.1426 | 2.6044 | 3.0795 | 2.5287 | 1.7646 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 111.800 | C1 | C3 | H10 | 109.204 | |
C1 | C3 | H11 | 109.204 | Cl2 | C1 | C3 | 111.780 | |
Cl2 | C1 | H8 | 105.722 | Cl2 | C1 | H9 | 105.722 | |
C3 | C1 | H8 | 112.110 | C3 | C1 | H9 | 112.110 | |
C3 | C4 | C5 | 113.016 | C3 | C4 | H12 | 109.619 | |
C3 | C4 | H13 | 109.619 | C4 | C3 | H10 | 109.978 | |
C4 | C3 | H11 | 109.978 | C4 | C5 | C6 | 113.138 | |
C4 | C5 | H14 | 109.245 | C4 | C5 | H15 | 109.245 | |
C5 | C4 | H12 | 109.192 | C5 | C4 | H13 | 109.192 | |
C5 | C6 | H7 | 111.415 | C5 | C6 | H16 | 111.409 | |
C5 | C6 | H17 | 111.409 | C6 | C5 | H14 | 109.532 | |
C6 | C5 | H15 | 109.532 | H7 | C6 | H16 | 107.481 | |
H7 | C6 | H17 | 107.481 | H8 | C1 | H9 | 109.002 | |
H10 | C3 | H11 | 106.531 | H12 | C4 | H13 | 105.956 | |
H14 | C5 | H15 | 105.894 | H16 | C6 | H17 | 107.429 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.472 | -0.213 | ||
2 | Cl | -0.113 | -0.198 | ||
3 | C | -0.392 | 0.147 | ||
4 | C | -0.401 | -0.029 | ||
5 | C | -0.394 | 0.208 | ||
6 | C | -0.612 | -0.262 | ||
7 | H | 0.211 | 0.065 | ||
8 | H | 0.255 | 0.131 | ||
9 | H | 0.255 | 0.131 | ||
10 | H | 0.224 | -0.003 | ||
11 | H | 0.224 | -0.003 | ||
12 | H | 0.201 | 0.000 | ||
13 | H | 0.201 | 0.000 | ||
14 | H | 0.203 | -0.042 | ||
15 | H | 0.203 | -0.042 | ||
16 | H | 0.204 | 0.056 | ||
17 | H | 0.204 | 0.056 |
x | y | z | Total | |
---|---|---|---|---|
1.707 | -1.916 | 0.000 | 2.566 | |
CHELPG | ||||
AIM | ||||
ESP | 1.682 | -1.984 | 0.000 | 2.601 |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.809 | -2.288 | 0.000 |
y | -2.288 | 10.718 | 0.000 |
z | 0.000 | 0.000 | 8.188 |
<r2> | 408.888 |
---|---|
(<r2>)1/2 | 20.221 |