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 | -636.667815 |
Energy at 298.15K | -636.670110 |
HF Energy | -635.885150 |
Nuclear repulsion energy | 145.392904 |
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' | 3277 | 3084 | 6.77 | |||
2 | A' | 3245 | 3054 | 5.08 | |||
3 | A' | 1753 | 1650 | 58.52 | |||
4 | A' | 1387 | 1305 | 24.26 | |||
5 | A' | 1281 | 1206 | 37.69 | |||
6 | A' | 1103 | 1039 | 79.09 | |||
7 | A' | 828 | 779 | 15.17 | |||
8 | A' | 670 | 631 | 20.91 | |||
9 | A' | 200 | 188 | 1.47 | |||
10 | A" | 910 | 857 | 0.17 | |||
11 | A" | 774 | 729 | 40.48 | |||
12 | A" | 460 | 433 | 7.26 |
A | B | C |
---|---|---|
0.55481 | 0.12336 | 0.10092 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.866 | 0.000 |
C2 | 1.248 | 0.421 | 0.000 |
Cl3 | -1.378 | -0.169 | 0.000 |
F4 | 1.560 | -0.871 | 0.000 |
H5 | -0.200 | 1.923 | 0.000 |
H6 | 2.103 | 1.079 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3249 | 1.7236 | 2.3347 | 1.0763 | 2.1140 | C2 | 1.3249 | 2.6916 | 1.3294 | 2.0867 | 1.0791 | Cl3 | 1.7236 | 2.6916 | 3.0206 | 2.4013 | 3.6984 | F4 | 2.3347 | 1.3294 | 3.0206 | 3.3027 | 2.0244 | H5 | 1.0763 | 2.0867 | 2.4013 | 3.3027 | 2.4535 | H6 | 2.1140 | 1.0791 | 3.6984 | 2.0244 | 2.4535 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 123.189 | C1 | C2 | H6 | 122.815 | |
C2 | C1 | Cl3 | 123.467 | C2 | C1 | H5 | 120.347 | |
Cl3 | C1 | H5 | 116.186 | F4 | C2 | H6 | 113.996 |