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 | -1195.734761 |
Energy at 298.15K | -1195.738335 |
HF Energy | -1194.785896 |
Nuclear repulsion energy | 377.520170 |
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' | 3171 | 3034 | 17.22 | |||
2 | A' | 3161 | 3024 | 7.68 | |||
3 | A' | 1445 | 1382 | 53.90 | |||
4 | A' | 1270 | 1215 | 2.53 | |||
5 | A' | 1175 | 1124 | 109.84 | |||
6 | A' | 1101 | 1053 | 35.06 | |||
7 | A' | 816 | 780 | 30.74 | |||
8 | A' | 587 | 562 | 8.17 | |||
9 | A' | 405 | 388 | 15.82 | |||
10 | A' | 348 | 333 | 10.90 | |||
11 | A' | 255 | 244 | 0.25 | |||
12 | A" | 1408 | 1347 | 24.52 | |||
13 | A" | 1258 | 1203 | 13.93 | |||
14 | A" | 1201 | 1149 | 149.47 | |||
15 | A" | 864 | 827 | 107.50 | |||
16 | A" | 406 | 388 | 0.94 | |||
17 | A" | 184 | 176 | 1.43 | |||
18 | A" | 81 | 78 | 0.81 |
A | B | C |
---|---|---|
0.08238 | 0.07003 | 0.03920 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.405 | -0.227 | 0.000 |
C2 | -0.358 | 1.103 | 0.000 |
H3 | 1.492 | -0.052 | 0.000 |
H4 | -1.445 | 0.928 | 0.000 |
Cl5 | -0.006 | -1.142 | 1.472 |
Cl6 | -0.006 | -1.142 | -1.472 |
F7 | -0.006 | 1.817 | 1.093 |
F8 | -0.006 | 1.817 | -1.093 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | F7 | F8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5334 | 1.1009 | 2.1812 | 1.7820 | 1.7820 | 2.3543 | 2.3543 | C2 | 1.5334 | 2.1812 | 1.1009 | 2.7079 | 2.7079 | 1.3523 | 1.3523 | H3 | 1.1009 | 2.1812 | 3.0964 | 2.3670 | 2.3670 | 2.6331 | 2.6331 | H4 | 2.1812 | 1.1009 | 3.0964 | 2.9196 | 2.9196 | 2.0140 | 2.0140 | Cl5 | 1.7820 | 2.7079 | 2.3670 | 2.9196 | 2.9449 | 2.9841 | 3.9167 | Cl6 | 1.7820 | 2.7079 | 2.3670 | 2.9196 | 2.9449 | 3.9167 | 2.9841 | F7 | 2.3543 | 1.3523 | 2.6331 | 2.0140 | 2.9841 | 3.9167 | 2.1853 | F8 | 2.3543 | 1.3523 | 2.6331 | 2.0140 | 3.9167 | 2.9841 | 2.1853 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H4 | 110.719 | C1 | C2 | F7 | 109.183 | |
C1 | C2 | F8 | 109.183 | C2 | C1 | H3 | 110.719 | |
C2 | C1 | Cl5 | 109.298 | C2 | C1 | Cl6 | 109.298 | |
H3 | C1 | Cl5 | 108.042 | H3 | C1 | Cl6 | 108.042 | |
H4 | C2 | F7 | 109.947 | H4 | C2 | F8 | 109.947 | |
Cl5 | C1 | Cl6 | 111.436 | F7 | C2 | F8 | 107.805 |