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 | -636.509953 |
Energy at 298.15K | -636.512223 |
HF Energy | -635.869645 |
Nuclear repulsion energy | 145.003410 |
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' | 3297 | 3125 | 6.89 | |||
2 | A' | 3267 | 3097 | 4.54 | |||
3 | A' | 1761 | 1669 | 55.16 | |||
4 | A' | 1398 | 1325 | 24.51 | |||
5 | A' | 1295 | 1228 | 33.00 | |||
6 | A' | 1106 | 1048 | 91.76 | |||
7 | A' | 831 | 788 | 15.95 | |||
8 | A' | 667 | 632 | 21.48 | |||
9 | A' | 202 | 192 | 1.68 | |||
10 | A" | 865 | 820 | 0.15 | |||
11 | A" | 761 | 721 | 44.67 | |||
12 | A" | 448 | 425 | 8.70 |
A | B | C |
---|---|---|
0.55111 | 0.12282 | 0.10044 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.868 | 0.000 |
C2 | 1.249 | 0.432 | 0.000 |
Cl3 | -1.381 | -0.179 | 0.000 |
F4 | 1.566 | -0.864 | 0.000 |
H5 | -0.212 | 1.925 | 0.000 |
H6 | 2.108 | 1.087 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3230 | 1.7332 | 2.3353 | 1.0774 | 2.1195 | C2 | 1.3230 | 2.7006 | 1.3348 | 2.0883 | 1.0800 | Cl3 | 1.7332 | 2.7006 | 3.0259 | 2.4066 | 3.7120 | F4 | 2.3353 | 1.3348 | 3.0259 | 3.3072 | 2.0252 | H5 | 1.0774 | 2.0883 | 2.4066 | 3.3072 | 2.4665 | H6 | 2.1195 | 1.0800 | 3.7120 | 2.0252 | 2.4665 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.958 | C1 | C2 | H6 | 123.459 | |
C2 | C1 | Cl3 | 123.612 | C2 | C1 | H5 | 120.564 | |
Cl3 | C1 | H5 | 115.824 | F4 | C2 | H6 | 113.584 |