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 | -636.587015 |
Energy at 298.15K | -636.589294 |
HF Energy | -635.869885 |
Nuclear repulsion energy | 145.225169 |
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' | 3318 | 3098 | 6.67 | |||
2 | A' | 3285 | 3068 | 4.85 | |||
3 | A' | 1766 | 1649 | 57.32 | |||
4 | A' | 1402 | 1309 | 24.64 | |||
5 | A' | 1301 | 1215 | 35.66 | |||
6 | A' | 1113 | 1039 | 93.06 | |||
7 | A' | 835 | 780 | 16.34 | |||
8 | A' | 671 | 627 | 22.13 | |||
9 | A' | 203 | 189 | 1.67 | |||
10 | A" | 865 | 808 | 0.17 | |||
11 | A" | 763 | 713 | 46.11 | |||
12 | A" | 451 | 421 | 9.11 |
A | B | C |
---|---|---|
0.55301 | 0.12317 | 0.10073 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.867 | 0.000 |
C2 | 1.248 | 0.432 | 0.000 |
Cl3 | -1.380 | -0.179 | 0.000 |
F4 | 1.564 | -0.862 | 0.000 |
H5 | -0.212 | 1.921 | 0.000 |
H6 | 2.104 | 1.087 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3215 | 1.7315 | 2.3311 | 1.0751 | 2.1154 | C2 | 1.3215 | 2.6973 | 1.3314 | 2.0852 | 1.0781 | Cl3 | 1.7315 | 2.6973 | 3.0213 | 2.4033 | 3.7064 | F4 | 2.3311 | 1.3314 | 3.0213 | 3.3009 | 2.0218 | H5 | 1.0751 | 2.0852 | 2.4033 | 3.3009 | 2.4615 | H6 | 2.1154 | 1.0781 | 3.7064 | 2.0218 | 2.4615 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.972 | C1 | C2 | H6 | 123.352 | |
C2 | C1 | Cl3 | 123.581 | C2 | C1 | H5 | 120.593 | |
Cl3 | C1 | H5 | 115.826 | F4 | C2 | H6 | 113.676 |