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 | -636.723224 |
Energy at 298.15K | -636.718247 |
HF Energy | -635.779159 |
Nuclear repulsion energy | 150.424702 |
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' | 3479 | 3278 | 0.17 | |||
2 | A' | 3379 | 3184 | 2.19 | |||
3 | A' | 1901 | 1791 | 171.01 | |||
4 | A' | 1550 | 1461 | 6.72 | |||
5 | A' | 1341 | 1263 | 210.83 | |||
6 | A' | 1060 | 999 | 43.47 | |||
7 | A' | 762 | 718 | 52.68 | |||
8 | A' | 468 | 441 | 2.01 | |||
9 | A' | 402 | 379 | 0.16 | |||
10 | A" | 1019 | 960 | 76.00 | |||
11 | A" | 805 | 758 | 1.05 | |||
12 | A" | 589 | 555 | 0.00 |
A | B | C |
---|---|---|
0.35334 | 0.16886 | 0.11426 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.448 | 0.000 |
C2 | -1.001 | 1.320 | 0.000 |
F3 | 1.286 | 0.831 | 0.000 |
Cl4 | -0.162 | -1.262 | 0.000 |
H5 | -0.781 | 2.379 | 0.000 |
H6 | -2.027 | 0.982 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3279 | 1.3416 | 1.7175 | 2.0835 | 2.0958 | C2 | 1.3279 | 2.3391 | 2.7150 | 1.0817 | 1.0797 | F3 | 1.3416 | 2.3391 | 2.5446 | 2.5833 | 3.3160 | Cl4 | 1.7175 | 2.7150 | 2.5446 | 3.6935 | 2.9173 | H5 | 2.0835 | 1.0817 | 2.5833 | 3.6935 | 1.8716 | H6 | 2.0958 | 1.0797 | 3.3160 | 2.9173 | 1.8716 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.404 | C1 | C2 | H6 | 121.030 | |
C2 | C1 | F3 | 122.820 | C2 | C1 | Cl4 | 125.642 | |
F3 | C1 | Cl4 | 111.538 | H5 | C2 | H6 | 119.566 |