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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -1036.806248 |
Energy at 298.15K | -1036.813328 |
HF Energy | -1036.077152 |
Nuclear repulsion energy | 278.836342 |
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 | 3264 | 3050 | 4.02 | |||
2 | A | 3255 | 3041 | 7.76 | |||
3 | A | 3247 | 3034 | 10.36 | |||
4 | A | 3198 | 2988 | 6.67 | |||
5 | A | 3184 | 2975 | 5.82 | |||
6 | A | 3145 | 2938 | 7.14 | |||
7 | A | 1558 | 1456 | 6.50 | |||
8 | A | 1553 | 1451 | 4.69 | |||
9 | A | 1537 | 1437 | 5.55 | |||
10 | A | 1470 | 1373 | 9.63 | |||
11 | A | 1425 | 1332 | 2.33 | |||
12 | A | 1382 | 1291 | 1.11 | |||
13 | A | 1324 | 1237 | 21.47 | |||
14 | A | 1271 | 1188 | 17.13 | |||
15 | A | 1193 | 1114 | 1.00 | |||
16 | A | 1139 | 1064 | 4.86 | |||
17 | A | 1076 | 1005 | 16.10 | |||
18 | A | 953 | 891 | 3.29 | |||
19 | A | 912 | 852 | 0.92 | |||
20 | A | 809 | 756 | 25.88 | |||
21 | A | 735 | 686 | 42.04 | |||
22 | A | 424 | 396 | 0.80 | |||
23 | A | 368 | 344 | 1.61 | |||
24 | A | 296 | 277 | 0.30 | |||
25 | A | 270 | 252 | 0.50 | |||
26 | A | 215 | 201 | 6.10 | |||
27 | A | 120 | 113 | 4.60 |
A | B | C |
---|---|---|
0.23078 | 0.04921 | 0.04237 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.562 | -0.671 | 0.331 |
Cl2 | -2.223 | -0.170 | -0.079 |
H3 | -0.441 | -1.697 | 0.001 |
H4 | -0.454 | -0.626 | 1.411 |
C5 | 0.457 | 0.230 | -0.340 |
H6 | 0.320 | 0.186 | -1.418 |
Cl7 | 2.069 | -0.491 | -0.016 |
C8 | 0.428 | 1.663 | 0.146 |
H9 | -0.540 | 2.106 | -0.074 |
H10 | 0.598 | 1.700 | 1.220 |
H11 | 1.200 | 2.246 | -0.348 |
C1 | Cl2 | H3 | H4 | C5 | H6 | Cl7 | C8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.7824 | 1.0849 | 1.0865 | 1.5176 | 2.1389 | 2.6603 | 2.5420 | 2.8063 | 2.7855 | 3.4752 | Cl2 | 1.7824 | 2.3485 | 2.3579 | 2.7227 | 2.8964 | 4.3045 | 3.2308 | 2.8307 | 3.6253 | 4.1986 | H3 | 1.0849 | 2.3485 | 1.7713 | 2.1534 | 2.4779 | 2.7845 | 3.4734 | 3.8049 | 3.7559 | 4.2852 | H4 | 1.0865 | 2.3579 | 1.7713 | 2.1520 | 3.0439 | 2.9014 | 2.7599 | 3.1106 | 2.5601 | 3.7520 | C5 | 1.5176 | 2.7227 | 2.1534 | 2.1520 | 1.0876 | 1.7952 | 1.5131 | 2.1409 | 2.1481 | 2.1485 | H6 | 2.1389 | 2.8964 | 2.4779 | 3.0439 | 1.0876 | 2.3419 | 2.1536 | 2.4963 | 3.0542 | 2.4827 | Cl7 | 2.6603 | 4.3045 | 2.7845 | 2.9014 | 1.7952 | 2.3419 | 2.7124 | 3.6814 | 2.9141 | 2.8910 | C8 | 2.5420 | 3.2308 | 3.4734 | 2.7599 | 1.5131 | 2.1536 | 2.7124 | 1.0869 | 1.0878 | 1.0861 | H9 | 2.8063 | 2.8307 | 3.8049 | 3.1106 | 2.1409 | 2.4963 | 3.6814 | 1.0869 | 1.7697 | 1.7668 | H10 | 2.7855 | 3.6253 | 3.7559 | 2.5601 | 2.1481 | 3.0542 | 2.9141 | 1.0878 | 1.7697 | 1.7653 | H11 | 3.4752 | 4.1986 | 4.2852 | 3.7520 | 2.1485 | 2.4827 | 2.8910 | 1.0861 | 1.7668 | 1.7653 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.264 | C1 | C5 | Cl7 | 106.541 | |
C1 | C5 | C8 | 114.021 | Cl2 | C1 | H3 | 107.474 | |
Cl2 | C1 | H4 | 108.082 | Cl2 | C1 | C5 | 110.938 | |
H3 | C1 | H4 | 109.320 | H3 | C1 | C5 | 110.575 | |
H4 | C1 | C5 | 110.365 | C5 | C8 | H9 | 109.769 | |
C5 | C8 | H10 | 110.293 | C5 | C8 | H11 | 110.427 | |
H6 | C5 | Cl7 | 106.036 | H6 | C5 | C8 | 110.741 | |
Cl7 | C5 | C8 | 109.855 | H9 | C8 | H10 | 108.931 | |
H9 | C8 | H11 | 108.792 | H10 | C8 | H11 | 108.589 |