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 | -835.701386 |
Energy at 298.15K | -835.705478 |
HF Energy | -834.834185 |
Nuclear repulsion energy | 325.612831 |
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' | 3243 | 3013 | 10.45 | |||
2 | A' | 1560 | 1450 | 31.19 | |||
3 | A' | 1482 | 1377 | 72.64 | |||
4 | A' | 1389 | 1291 | 168.10 | |||
5 | A' | 1281 | 1190 | 290.78 | |||
6 | A' | 926 | 861 | 28.21 | |||
7 | A' | 860 | 799 | 26.90 | |||
8 | A' | 682 | 634 | 32.11 | |||
9 | A' | 572 | 531 | 8.28 | |||
10 | A' | 381 | 354 | 0.52 | |||
11 | A' | 198 | 184 | 1.91 | |||
12 | A" | 3312 | 3077 | 0.69 | |||
13 | A" | 1421 | 1320 | 189.14 | |||
14 | A" | 1227 | 1140 | 120.04 | |||
15 | A" | 981 | 912 | 8.62 | |||
16 | A" | 569 | 529 | 3.01 | |||
17 | A" | 372 | 346 | 1.09 | |||
18 | A" | 109 | 101 | 3.66 |
A | B | C |
---|---|---|
0.18118 | 0.06049 | 0.05984 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.850 | 0.486 | 0.000 |
C2 | 0.656 | 0.421 | 0.000 |
Cl3 | -1.587 | -1.116 | 0.000 |
H4 | -1.170 | 1.018 | 0.886 |
H5 | -1.170 | 1.018 | -0.886 |
F6 | 1.129 | 1.662 | 0.000 |
F7 | 1.129 | -0.192 | 1.069 |
F8 | 1.129 | -0.192 | -1.069 |
C1 | C2 | Cl3 | H4 | H5 | F6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5075 | 1.7633 | 1.0811 | 1.0811 | 2.3028 | 2.3501 | 2.3501 | C2 | 1.5075 | 2.7189 | 2.1148 | 2.1148 | 1.3285 | 1.3202 | 1.3202 | Cl3 | 1.7633 | 2.7189 | 2.3475 | 2.3475 | 3.8856 | 3.0622 | 3.0622 | H4 | 1.0811 | 2.1148 | 2.3475 | 1.7710 | 2.5467 | 2.6045 | 3.2512 | H5 | 1.0811 | 2.1148 | 2.3475 | 1.7710 | 2.5467 | 3.2512 | 2.6045 | F6 | 2.3028 | 1.3285 | 3.8856 | 2.5467 | 2.5467 | 2.1402 | 2.1402 | F7 | 2.3501 | 1.3202 | 3.0622 | 2.6045 | 3.2512 | 2.1402 | 2.1381 | F8 | 2.3501 | 1.3202 | 3.0622 | 3.2512 | 2.6045 | 2.1402 | 2.1381 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F6 | 108.415 | C1 | C2 | F7 | 112.249 | |
C1 | C2 | F8 | 112.249 | C2 | C1 | Cl3 | 112.221 | |
C2 | C1 | H4 | 108.443 | C2 | C1 | H5 | 108.443 | |
Cl3 | C1 | H4 | 108.866 | Cl3 | C1 | H5 | 108.866 | |
H4 | C1 | H5 | 109.988 | F6 | C2 | F7 | 107.800 | |
F6 | C2 | F8 | 107.800 | F7 | C2 | F8 | 108.142 |