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 | -636.699127 |
Energy at 298.15K | -636.701197 |
HF Energy | -635.883543 |
Nuclear repulsion energy | 140.018562 |
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' | 3245 | 3163 | ||||
2 | A' | 3235 | 3153 | ||||
3 | A' | 1696 | 1654 | ||||
4 | A' | 1326 | 1293 | ||||
5 | A' | 1242 | 1210 | ||||
6 | A' | 1164 | 1134 | ||||
7 | A' | 887 | 864 | ||||
8 | A' | 451 | 440 | ||||
9 | A' | 268 | 262 | ||||
10 | A" | 917 | 894 | ||||
11 | A" | 791 | 771 | ||||
12 | A" | 271 | 265 |
A | B | C |
---|---|---|
1.80131 | 0.08190 | 0.07834 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.484 | 0.000 |
C2 | 1.022 | -0.369 | 0.000 |
Cl3 | -1.633 | -0.092 | 0.000 |
F4 | 2.284 | 0.084 | 0.000 |
H5 | 0.131 | 1.555 | 0.000 |
H6 | 0.941 | -1.446 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3312 | 1.7314 | 2.3185 | 1.0788 | 2.1467 | C2 | 1.3312 | 2.6698 | 1.3402 | 2.1200 | 1.0804 | Cl3 | 1.7314 | 2.6698 | 3.9207 | 2.4126 | 2.9080 | F4 | 2.3185 | 1.3402 | 3.9207 | 2.6074 | 2.0360 | H5 | 1.0788 | 2.1200 | 2.4126 | 2.6074 | 3.1079 | H6 | 2.1467 | 1.0804 | 2.9080 | 2.0360 | 3.1079 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.438 | C1 | C2 | H6 | 125.474 | |
C2 | C1 | Cl3 | 120.766 | C2 | C1 | H5 | 122.861 | |
Cl3 | C1 | H5 | 116.373 | F4 | C2 | H6 | 114.088 |