Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -1038.459352 |
Energy at 298.15K | -1038.466206 |
HF Energy | -1038.459352 |
Nuclear repulsion energy | 275.758186 |
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 | 3163 | 3061 | 1.45 | |||
2 | A | 3123 | 3022 | 11.09 | |||
3 | A | 3113 | 3012 | 12.96 | |||
4 | A | 3100 | 2999 | 0.82 | |||
5 | A | 3094 | 2993 | 3.29 | |||
6 | A | 3043 | 2944 | 8.19 | |||
7 | A | 1500 | 1451 | 6.20 | |||
8 | A | 1492 | 1444 | 6.44 | |||
9 | A | 1482 | 1434 | 4.87 | |||
10 | A | 1417 | 1371 | 11.39 | |||
11 | A | 1380 | 1335 | 1.31 | |||
12 | A | 1303 | 1261 | 2.74 | |||
13 | A | 1258 | 1217 | 9.33 | |||
14 | A | 1211 | 1171 | 23.78 | |||
15 | A | 1141 | 1104 | 1.57 | |||
16 | A | 1082 | 1047 | 3.74 | |||
17 | A | 1030 | 996 | 20.63 | |||
18 | A | 916 | 886 | 2.77 | |||
19 | A | 865 | 837 | 1.76 | |||
20 | A | 723 | 700 | 25.94 | |||
21 | A | 652 | 630 | 74.12 | |||
22 | A | 411 | 397 | 0.91 | |||
23 | A | 346 | 335 | 2.61 | |||
24 | A | 276 | 267 | 0.29 | |||
25 | A | 247 | 239 | 0.26 | |||
26 | A | 204 | 197 | 6.89 | |||
27 | A | 109 | 106 | 4.68 |
A | B | C |
---|---|---|
0.22543 | 0.04799 | 0.04132 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.558 | -0.662 | 0.347 |
Cl2 | -2.253 | -0.177 | -0.084 |
H3 | -0.444 | -1.690 | 0.024 |
H4 | -0.477 | -0.603 | 1.429 |
C5 | 0.449 | 0.246 | -0.336 |
H6 | 0.325 | 0.191 | -1.414 |
Cl7 | 2.091 | -0.506 | -0.021 |
C8 | 0.447 | 1.682 | 0.146 |
H9 | -0.522 | 2.135 | -0.066 |
H10 | 0.629 | 1.731 | 1.219 |
H11 | 1.218 | 2.257 | -0.363 |
C1 | Cl2 | H3 | H4 | C5 | H6 | Cl7 | C8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8149 | 1.0841 | 1.0862 | 1.5186 | 2.1471 | 2.6792 | 2.5583 | 2.8272 | 2.8099 | 3.4899 | Cl2 | 1.8149 | 2.3610 | 2.3712 | 2.7469 | 2.9243 | 4.3572 | 3.2865 | 2.8886 | 3.6941 | 4.2488 | H3 | 1.0841 | 2.3610 | 1.7770 | 2.1625 | 2.4895 | 2.7980 | 3.4900 | 3.8268 | 3.7796 | 4.3002 | H4 | 1.0862 | 2.3712 | 1.7770 | 2.1666 | 3.0588 | 2.9509 | 2.7790 | 3.1194 | 2.5916 | 3.7771 | C5 | 1.5186 | 2.7469 | 2.1625 | 2.1666 | 1.0866 | 1.8336 | 1.5143 | 2.1406 | 2.1575 | 2.1529 | H6 | 2.1471 | 2.9243 | 2.4895 | 3.0588 | 1.0866 | 2.3553 | 2.1608 | 2.5124 | 3.0654 | 2.4837 | Cl7 | 2.6792 | 4.3572 | 2.7980 | 2.9509 | 1.8336 | 2.3553 | 2.7422 | 3.7155 | 2.9464 | 2.9185 | C8 | 2.5583 | 3.2865 | 3.4900 | 2.7790 | 1.5143 | 2.1608 | 2.7422 | 1.0900 | 1.0900 | 1.0880 | H9 | 2.8272 | 2.8886 | 3.8268 | 3.1194 | 2.1406 | 2.5124 | 3.7155 | 1.0900 | 1.7713 | 1.7691 | H10 | 2.8099 | 3.6941 | 3.7796 | 2.5916 | 2.1575 | 3.0654 | 2.9464 | 1.0900 | 1.7713 | 1.7685 | H11 | 3.4899 | 4.2488 | 4.3002 | 3.7771 | 2.1529 | 2.4837 | 2.9185 | 1.0880 | 1.7691 | 1.7685 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.891 | C1 | C5 | Cl7 | 105.731 | |
C1 | C5 | C8 | 115.030 | Cl2 | C1 | H3 | 106.312 | |
Cl2 | C1 | H4 | 106.948 | Cl2 | C1 | C5 | 110.668 | |
H3 | C1 | H4 | 109.933 | H3 | C1 | C5 | 111.281 | |
H4 | C1 | C5 | 111.483 | C5 | C8 | H9 | 109.480 | |
C5 | C8 | H10 | 110.830 | C5 | C8 | H11 | 110.581 | |
H6 | C5 | Cl7 | 104.604 | H6 | C5 | C8 | 111.300 | |
Cl7 | C5 | C8 | 109.624 | H9 | C8 | H10 | 108.683 | |
H9 | C8 | H11 | 108.629 | H10 | C8 | H11 | 108.584 |