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 | -693.123514 |
Energy at 298.15K | -693.133669 |
HF Energy | -693.123514 |
Nuclear repulsion energy |
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' | 3082 | 3021 | 31.25 | |||
2 | A' | 3057 | 2997 | 19.68 | |||
3 | A' | 3004 | 2945 | 21.67 | |||
4 | A' | 2933 | 2876 | 68.48 | |||
5 | A' | 2913 | 2856 | 37.19 | |||
6 | A' | 1536 | 1505 | 0.82 | |||
7 | A' | 1516 | 1486 | 4.79 | |||
8 | A' | 1502 | 1473 | 5.06 | |||
9 | A' | 1491 | 1462 | 1.91 | |||
10 | A' | 1437 | 1409 | 12.92 | |||
11 | A' | 1401 | 1374 | 7.80 | |||
12 | A' | 1373 | 1346 | 33.77 | |||
13 | A' | 1276 | 1251 | 30.41 | |||
14 | A' | 1143 | 1120 | 60.80 | |||
15 | A' | 1115 | 1093 | 209.16 | |||
16 | A' | 1054 | 1033 | 1.22 | |||
17 | A' | 1019 | 999 | 14.19 | |||
18 | A' | 885 | 868 | 15.90 | |||
19 | A' | 726 | 712 | 49.84 | |||
20 | A' | 472 | 462 | 0.35 | |||
21 | A' | 370 | 363 | 2.45 | |||
22 | A' | 261 | 256 | 3.54 | |||
23 | A' | 119 | 116 | 1.33 | |||
24 | A" | 3123 | 3062 | 13.05 | |||
25 | A" | 3087 | 3027 | 33.58 | |||
26 | A" | 2965 | 2907 | 47.26 | |||
27 | A" | 2943 | 2886 | 80.88 | |||
28 | A" | 1486 | 1457 | 5.03 | |||
29 | A" | 1289 | 1263 | 1.47 | |||
30 | A" | 1284 | 1259 | 0.59 | |||
31 | A" | 1207 | 1183 | 5.06 | |||
32 | A" | 1167 | 1145 | 3.42 | |||
33 | A" | 1057 | 1036 | 2.52 | |||
34 | A" | 818 | 802 | 0.82 | |||
35 | A" | 799 | 783 | 0.32 | |||
36 | A" | 249 | 244 | 0.83 | |||
37 | A" | 147 | 144 | 7.42 | |||
38 | A" | 71 | 69 | 1.77 | |||
39 | A" | 50 | 49 | 0.49 |
A | B | C |
---|---|---|
0.54540 | 0.02853 | 0.02768 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.361 | -0.282 | 0.000 |
Cl2 | -2.689 | 0.955 | 0.000 |
C3 | 0.000 | 0.407 | 0.000 |
C4 | 3.265 | -1.302 | 0.000 |
C5 | 2.306 | -0.120 | 0.000 |
O6 | 0.971 | -0.626 | 0.000 |
H7 | 4.306 | -0.947 | 0.000 |
H8 | -1.488 | -0.901 | 0.894 |
H9 | -1.488 | -0.901 | -0.894 |
H10 | 0.099 | 1.053 | -0.893 |
H11 | 0.099 | 1.053 | 0.893 |
H12 | 3.108 | -1.925 | -0.891 |
H13 | 3.108 | -1.925 | 0.891 |
H14 | 2.469 | 0.518 | 0.892 |
H15 | 2.469 | 0.518 | -0.892 |
C1 | Cl2 | C3 | C4 | C5 | O6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8150 | 1.5255 | 4.7376 | 3.6711 | 2.3578 | 5.7059 | 1.0954 | 1.0954 | 2.1703 | 2.1703 | 4.8440 | 4.8440 | 4.0128 | 4.0128 | Cl2 | 1.8150 | 2.7444 | 6.3681 | 5.1100 | 3.9876 | 7.2492 | 2.3851 | 2.3851 | 2.9290 | 2.9290 | 6.5341 | 6.5341 | 5.2529 | 5.2529 | C3 | 1.5255 | 2.7444 | 3.6858 | 2.3659 | 1.4183 | 4.5140 | 2.1740 | 2.1740 | 1.1067 | 1.1067 | 3.9865 | 3.9865 | 2.6273 | 2.6273 | C4 | 4.7376 | 6.3681 | 3.6858 | 1.5224 | 2.3914 | 1.0994 | 4.8534 | 4.8534 | 4.0464 | 4.0464 | 1.0986 | 1.0986 | 2.1775 | 2.1775 | C5 | 3.6711 | 5.1100 | 2.3659 | 1.5224 | 1.4278 | 2.1639 | 3.9761 | 3.9761 | 2.6549 | 2.6549 | 2.1669 | 2.1669 | 1.1080 | 1.1080 | O6 | 2.3578 | 3.9876 | 1.4183 | 2.3914 | 1.4278 | 3.3499 | 2.6316 | 2.6316 | 2.0927 | 2.0927 | 2.6542 | 2.6542 | 2.0845 | 2.0845 | H7 | 5.7059 | 7.2492 | 4.5140 | 1.0994 | 2.1639 | 3.3499 | 5.8628 | 5.8628 | 4.7436 | 4.7436 | 1.7850 | 1.7850 | 2.5132 | 2.5132 | H8 | 1.0954 | 2.3851 | 2.1740 | 4.8534 | 3.9761 | 2.6316 | 5.8628 | 1.7889 | 3.0875 | 2.5171 | 5.0356 | 4.7084 | 4.2036 | 4.5674 | H9 | 1.0954 | 2.3851 | 2.1740 | 4.8534 | 3.9761 | 2.6316 | 5.8628 | 1.7889 | 2.5171 | 3.0875 | 4.7084 | 5.0356 | 4.5674 | 4.2036 | H10 | 2.1703 | 2.9290 | 1.1067 | 4.0464 | 2.6549 | 2.0927 | 4.7436 | 3.0875 | 2.5171 | 1.7869 | 4.2337 | 4.5944 | 3.0153 | 2.4301 | H11 | 2.1703 | 2.9290 | 1.1067 | 4.0464 | 2.6549 | 2.0927 | 4.7436 | 2.5171 | 3.0875 | 1.7869 | 4.5944 | 4.2337 | 2.4301 | 3.0153 | H12 | 4.8440 | 6.5341 | 3.9865 | 1.0986 | 2.1669 | 2.6542 | 1.7850 | 5.0356 | 4.7084 | 4.2337 | 4.5944 | 1.7822 | 3.0909 | 2.5250 | H13 | 4.8440 | 6.5341 | 3.9865 | 1.0986 | 2.1669 | 2.6542 | 1.7850 | 4.7084 | 5.0356 | 4.5944 | 4.2337 | 1.7822 | 2.5250 | 3.0909 | H14 | 4.0128 | 5.2529 | 2.6273 | 2.1775 | 1.1080 | 2.0845 | 2.5132 | 4.2036 | 4.5674 | 3.0153 | 2.4301 | 3.0909 | 2.5250 | 1.7834 | H15 | 4.0128 | 5.2529 | 2.6273 | 2.1775 | 1.1080 | 2.0845 | 2.5132 | 4.5674 | 4.2036 | 2.4301 | 3.0153 | 2.5250 | 3.0909 | 1.7834 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | O6 | 106.861 | C1 | C3 | H10 | 110.080 | |
C1 | C3 | H11 | 110.080 | Cl2 | C1 | C3 | 110.736 | |
Cl2 | C1 | H8 | 107.805 | Cl2 | C1 | H9 | 107.805 | |
C3 | C1 | H8 | 110.641 | C3 | C1 | H9 | 110.641 | |
C3 | O6 | C5 | 112.967 | C4 | C5 | O6 | 108.538 | |
C4 | C5 | H14 | 110.769 | C4 | C5 | H15 | 110.769 | |
C5 | C4 | H7 | 110.513 | C5 | C4 | H12 | 110.410 | |
C5 | C4 | H13 | 110.410 | O6 | C3 | H10 | 111.150 | |
O6 | C3 | H11 | 111.150 | O6 | C5 | H14 | 109.836 | |
O6 | C5 | H15 | 109.836 | H7 | C4 | H12 | 108.540 | |
H7 | C4 | H13 | 108.540 | H8 | C1 | H9 | 109.118 | |
H10 | C3 | H11 | 107.541 | H12 | C4 | H13 | 108.362 | |
H14 | C5 | H15 | 107.089 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.387 | |||
2 | Cl | -0.086 | |||
3 | C | -0.013 | |||
4 | C | -0.467 | |||
5 | C | -0.024 | |||
6 | O | -0.459 | |||
7 | H | 0.152 | |||
8 | H | 0.207 | |||
9 | H | 0.207 | |||
10 | H | 0.143 | |||
11 | H | 0.143 | |||
12 | H | 0.165 | |||
13 | H | 0.165 | |||
14 | H | 0.128 | |||
15 | H | 0.128 |
x | y | z | Total | |
---|---|---|---|---|
2.142 | -0.370 | 0.000 | 2.174 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.157 | -1.548 | 0.000 |
y | -1.548 | 8.102 | 0.000 |
z | 0.000 | 0.000 | 7.012 |
<r2> | 369.591 |
---|---|
(<r2>)1/2 | 19.225 |