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 | -48.446921 |
Energy at 298.15K | -48.459238 |
Nuclear repulsion energy | 133.519187 |
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' | 3250 | 2966 | 32.52 | |||
2 | A' | 3224 | 2942 | 78.79 | |||
3 | A' | 3180 | 2901 | 32.44 | |||
4 | A' | 3145 | 2870 | 16.30 | |||
5 | A' | 3136 | 2862 | 104.94 | |||
6 | A' | 3130 | 2856 | 18.97 | |||
7 | A' | 1656 | 1511 | 10.53 | |||
8 | A' | 1644 | 1501 | 0.33 | |||
9 | A' | 1637 | 1494 | 0.48 | |||
10 | A' | 1634 | 1491 | 2.09 | |||
11 | A' | 1618 | 1477 | 2.03 | |||
12 | A' | 1554 | 1418 | 4.50 | |||
13 | A' | 1533 | 1399 | 0.21 | |||
14 | A' | 1504 | 1372 | 19.44 | |||
15 | A' | 1442 | 1316 | 25.12 | |||
16 | A' | 1378 | 1257 | 15.45 | |||
17 | A' | 1224 | 1117 | 3.39 | |||
18 | A' | 1146 | 1046 | 0.20 | |||
19 | A' | 1132 | 1033 | 6.46 | |||
20 | A' | 1081 | 987 | 0.09 | |||
21 | A' | 969 | 884 | 1.85 | |||
22 | A' | 722 | 659 | 85.85 | |||
23 | A' | 473 | 432 | 6.33 | |||
24 | A' | 361 | 329 | 2.60 | |||
25 | A' | 268 | 244 | 3.95 | |||
26 | A' | 122 | 111 | 2.51 | |||
27 | A" | 3340 | 3048 | 24.24 | |||
28 | A" | 3237 | 2954 | 101.08 | |||
29 | A" | 3222 | 2940 | 77.24 | |||
30 | A" | 3189 | 2910 | 18.71 | |||
31 | A" | 3167 | 2890 | 2.66 | |||
32 | A" | 1637 | 1494 | 8.05 | |||
33 | A" | 1441 | 1315 | 1.44 | |||
34 | A" | 1438 | 1312 | 0.17 | |||
35 | A" | 1399 | 1276 | 0.34 | |||
36 | A" | 1337 | 1220 | 0.21 | |||
37 | A" | 1202 | 1097 | 0.58 | |||
38 | A" | 1056 | 964 | 0.07 | |||
39 | A" | 920 | 840 | 0.47 | |||
40 | A" | 829 | 756 | 0.00 | |||
41 | A" | 797 | 727 | 3.40 | |||
42 | A" | 247 | 225 | 0.00 | |||
43 | A" | 148 | 135 | 0.89 | |||
44 | A" | 103 | 94 | 0.37 | |||
45 | A" | 66 | 60 | 2.53 |
A | B | C |
---|---|---|
0.49167 | 0.02553 | 0.02482 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.423 | 1.308 | 0.000 |
Cl2 | -1.401 | 3.189 | 0.000 |
C3 | 0.000 | 0.748 | 0.000 |
C4 | -0.006 | -0.797 | 0.000 |
C5 | 1.417 | -1.394 | 0.000 |
C6 | 1.418 | -2.935 | 0.000 |
H7 | 2.432 | -3.325 | 0.000 |
H8 | -1.977 | 1.042 | 0.887 |
H9 | -1.977 | 1.042 | -0.887 |
H10 | 0.530 | 1.116 | -0.873 |
H11 | 0.530 | 1.116 | 0.873 |
H12 | -0.547 | -1.160 | 0.874 |
H13 | -0.547 | -1.160 | -0.874 |
H14 | 1.958 | -1.031 | 0.872 |
H15 | 1.958 | -1.031 | -0.872 |
H16 | 0.911 | -3.327 | 0.879 |
H17 | 0.911 | -3.327 | -0.879 |
C1 | Cl2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8817 | 1.5290 | 2.5369 | 3.9197 | 5.1059 | 6.0272 | 1.0788 | 1.0788 | 2.1483 | 2.1483 | 2.7608 | 2.7608 | 4.2029 | 4.2029 | 5.2634 | 5.2634 | Cl2 | 1.8817 | 2.8141 | 4.2228 | 5.3798 | 6.7416 | 7.5584 | 2.3933 | 2.3933 | 2.9647 | 2.9647 | 4.5178 | 4.5178 | 5.4638 | 5.4638 | 6.9701 | 6.9701 | C3 | 1.5290 | 2.8141 | 1.5451 | 2.5684 | 3.9468 | 4.7445 | 2.1870 | 2.1870 | 1.0858 | 1.0858 | 2.1693 | 2.1693 | 2.7861 | 2.7861 | 4.2679 | 4.2679 | C4 | 2.5369 | 4.2228 | 1.5451 | 1.5435 | 2.5690 | 3.5128 | 2.8380 | 2.8380 | 2.1700 | 2.1700 | 1.0900 | 1.0900 | 2.1624 | 2.1624 | 2.8316 | 2.8316 | C5 | 3.9197 | 5.3798 | 2.5684 | 1.5435 | 1.5412 | 2.1821 | 4.2712 | 4.2712 | 2.8014 | 2.8014 | 2.1622 | 2.1622 | 1.0891 | 1.0891 | 2.1836 | 2.1836 | C6 | 5.1059 | 6.7416 | 3.9468 | 2.5690 | 1.5412 | 1.0870 | 5.3041 | 5.3041 | 4.2379 | 4.2379 | 2.7880 | 2.7880 | 2.1632 | 2.1632 | 1.0880 | 1.0880 | H7 | 6.0272 | 7.5584 | 4.7445 | 3.5128 | 2.1821 | 1.0870 | 6.2696 | 6.2696 | 4.9096 | 4.9096 | 3.7850 | 3.7850 | 2.5001 | 2.5001 | 1.7572 | 1.7572 | H8 | 1.0788 | 2.3933 | 2.1870 | 2.8380 | 4.2712 | 5.3041 | 6.2696 | 1.7733 | 3.0646 | 2.5088 | 2.6265 | 3.1619 | 4.4485 | 4.7837 | 5.2381 | 5.5276 | H9 | 1.0788 | 2.3933 | 2.1870 | 2.8380 | 4.2712 | 5.3041 | 6.2696 | 1.7733 | 2.5088 | 3.0646 | 3.1619 | 2.6265 | 4.7837 | 4.4485 | 5.5276 | 5.2381 | H10 | 2.1483 | 2.9647 | 1.0858 | 2.1700 | 2.8014 | 4.2379 | 4.9096 | 3.0646 | 2.5088 | 1.7468 | 3.0650 | 2.5183 | 3.1138 | 2.5784 | 4.7916 | 4.4596 | H11 | 2.1483 | 2.9647 | 1.0858 | 2.1700 | 2.8014 | 4.2379 | 4.9096 | 2.5088 | 3.0646 | 1.7468 | 2.5183 | 3.0650 | 2.5784 | 3.1138 | 4.4596 | 4.7916 | H12 | 2.7608 | 4.5178 | 2.1693 | 1.0900 | 2.1622 | 2.7880 | 3.7850 | 2.6265 | 3.1619 | 3.0650 | 2.5183 | 1.7477 | 2.5087 | 3.0567 | 2.6117 | 3.1454 | H13 | 2.7608 | 4.5178 | 2.1693 | 1.0900 | 2.1622 | 2.7880 | 3.7850 | 3.1619 | 2.6265 | 2.5183 | 3.0650 | 1.7477 | 3.0567 | 2.5087 | 3.1454 | 2.6117 | H14 | 4.2029 | 5.4638 | 2.7861 | 2.1624 | 1.0891 | 2.1632 | 2.5001 | 4.4485 | 4.7837 | 3.1138 | 2.5784 | 2.5087 | 3.0567 | 1.7450 | 2.5244 | 3.0725 | H15 | 4.2029 | 5.4638 | 2.7861 | 2.1624 | 1.0891 | 2.1632 | 2.5001 | 4.7837 | 4.4485 | 2.5784 | 3.1138 | 3.0567 | 2.5087 | 1.7450 | 3.0725 | 2.5244 | H16 | 5.2634 | 6.9701 | 4.2679 | 2.8316 | 2.1836 | 1.0880 | 1.7572 | 5.2381 | 5.5276 | 4.7916 | 4.4596 | 2.6117 | 3.1454 | 2.5244 | 3.0725 | 1.7581 | H17 | 5.2634 | 6.9701 | 4.2679 | 2.8316 | 2.1836 | 1.0880 | 1.7572 | 5.5276 | 5.2381 | 4.4596 | 4.7916 | 3.1454 | 2.6117 | 3.0725 | 2.5244 | 1.7581 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 111.221 | C1 | C3 | H10 | 109.313 | |
C1 | C3 | H11 | 109.313 | Cl2 | C1 | C3 | 110.769 | |
Cl2 | C1 | H8 | 104.595 | Cl2 | C1 | H9 | 104.595 | |
C3 | C1 | H8 | 112.851 | C3 | C1 | H9 | 112.851 | |
C3 | C4 | C5 | 112.524 | C3 | C4 | H12 | 109.609 | |
C3 | C4 | H13 | 109.609 | C4 | C3 | H10 | 109.903 | |
C4 | C3 | H11 | 109.903 | C4 | C5 | C6 | 112.783 | |
C4 | C5 | H14 | 109.239 | C4 | C5 | H15 | 109.239 | |
C5 | C4 | H12 | 109.169 | C5 | C4 | H13 | 109.169 | |
C5 | C6 | H7 | 111.067 | C5 | C6 | H16 | 111.131 | |
C5 | C6 | H17 | 111.131 | C6 | C5 | H14 | 109.454 | |
C6 | C5 | H15 | 109.454 | H7 | C6 | H16 | 107.783 | |
H7 | C6 | H17 | 107.783 | H8 | C1 | H9 | 110.547 | |
H10 | C3 | H11 | 107.094 | H12 | C4 | H13 | 106.583 | |
H14 | C5 | H15 | 106.474 | H16 | C6 | H17 | 107.787 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.437 | |||
2 | Cl | -0.097 | |||
3 | C | -0.173 | |||
4 | C | -0.239 | |||
5 | C | -0.198 | |||
6 | C | -0.462 | |||
7 | H | 0.151 | |||
8 | H | 0.192 | |||
9 | H | 0.192 | |||
10 | H | 0.149 | |||
11 | H | 0.149 | |||
12 | H | 0.121 | |||
13 | H | 0.121 | |||
14 | H | 0.126 | |||
15 | H | 0.126 | |||
16 | H | 0.139 | |||
17 | H | 0.139 |
x | y | z | Total | |
---|---|---|---|---|
0.438 | -3.304 | 0.000 | 3.333 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.660 | -1.148 | 0.000 |
y | -1.148 | 12.385 | 0.000 |
z | 0.000 | 0.000 | 7.847 |
<r2> | 269.209 |
---|---|
(<r2>)1/2 | 16.408 |