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 | -1191.192902 |
Energy at 298.15K | |
HF Energy | -1190.957188 |
Nuclear repulsion energy | 374.788944 |
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' | 3201 | 3201 | 2.55 | |||
2 | A' | 3180 | 3180 | 20.32 | |||
3 | A' | 1461 | 1461 | 22.77 | |||
4 | A' | 1302 | 1302 | 0.57 | |||
5 | A' | 1120 | 1120 | 98.31 | |||
6 | A' | 1059 | 1059 | 22.23 | |||
7 | A' | 776 | 776 | 29.25 | |||
8 | A' | 540 | 540 | 9.49 | |||
9 | A' | 379 | 379 | 20.15 | |||
10 | A' | 346 | 346 | 10.35 | |||
11 | A' | 251 | 251 | 0.06 | |||
12 | A" | 1442 | 1442 | 12.89 | |||
13 | A" | 1283 | 1283 | 14.59 | |||
14 | A" | 1170 | 1170 | 87.50 | |||
15 | A" | 784 | 784 | 121.06 | |||
16 | A" | 392 | 392 | 3.24 | |||
17 | A" | 174 | 174 | 1.89 | |||
18 | A" | 77 | 77 | 1.06 |
A | B | C |
---|---|---|
0.08028 | 0.07018 | 0.03877 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.403 | -0.220 | 0.000 |
C2 | -0.373 | 1.097 | 0.000 |
H3 | 1.473 | -0.032 | 0.000 |
H4 | -1.443 | 0.909 | 0.000 |
Cl5 | -0.004 | -1.142 | 1.483 |
Cl6 | -0.004 | -1.142 | -1.483 |
F7 | -0.004 | 1.816 | 1.130 |
F8 | -0.004 | 1.816 | -1.130 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5294 | 1.0861 | 2.1643 | 1.7928 | 1.7928 | 2.3638 | 2.3638 | C2 | 1.5294 | 2.1643 | 1.0861 | 2.7109 | 2.7109 | 1.3886 | 1.3886 | H3 | 1.0861 | 2.1643 | 3.0641 | 2.3691 | 2.3691 | 2.6218 | 2.6218 | H4 | 2.1643 | 1.0861 | 3.0641 | 2.9112 | 2.9112 | 2.0413 | 2.0413 | Cl5 | 1.7928 | 2.7109 | 2.3691 | 2.9112 | 2.9660 | 2.9784 | 3.9462 | Cl6 | 1.7928 | 2.7109 | 2.3691 | 2.9112 | 2.9660 | 3.9462 | 2.9784 | F7 | 2.3638 | 1.3886 | 2.6218 | 2.0413 | 2.9784 | 3.9462 | 2.2594 | F8 | 2.3638 | 1.3886 | 2.6218 | 2.0413 | 3.9462 | 2.9784 | 2.2594 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 110.536 | C1 | C2 | F7 | 108.110 | |
C1 | C2 | F8 | 108.110 | C2 | C1 | H3 | 110.536 | |
C2 | C1 | Cl5 | 109.109 | C2 | C1 | Cl6 | 109.109 | |
H3 | C1 | Cl5 | 108.233 | H3 | C1 | Cl6 | 108.233 | |
H4 | C2 | F7 | 110.557 | H4 | C2 | F8 | 110.557 | |
Cl5 | C1 | Cl6 | 111.618 | F7 | C2 | F8 | 108.891 |