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 | -636.357995 |
Energy at 298.15K | -636.360079 |
HF Energy | -635.775612 |
Nuclear repulsion energy | 139.637420 |
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' | 3279 | 3097 | 6.13 | |||
2 | A' | 3266 | 3084 | 5.52 | |||
3 | A' | 1756 | 1658 | 20.67 | |||
4 | A' | 1354 | 1279 | 0.06 | |||
5 | A' | 1279 | 1208 | 5.71 | |||
6 | A' | 1182 | 1116 | 149.00 | |||
7 | A' | 909 | 858 | 45.85 | |||
8 | A' | 456 | 430 | 1.93 | |||
9 | A' | 277 | 261 | 6.95 | |||
10 | A" | 934 | 882 | 54.99 | |||
11 | A" | 798 | 753 | 10.87 | |||
12 | A" | 277 | 261 | 2.39 |
A | B | C |
---|---|---|
1.80336 | 0.08141 | 0.07790 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.476 | 0.000 |
C2 | 1.022 | -0.375 | 0.000 |
Cl3 | -1.638 | -0.088 | 0.000 |
F4 | 2.291 | 0.088 | 0.000 |
H5 | 0.130 | 1.552 | 0.000 |
H6 | 0.954 | -1.458 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3304 | 1.7319 | 2.3239 | 1.0838 | 2.1568 | C2 | 1.3304 | 2.6756 | 1.3510 | 2.1237 | 1.0853 | Cl3 | 1.7319 | 2.6756 | 3.9330 | 2.4111 | 2.9319 | F4 | 2.3239 | 1.3510 | 3.9330 | 2.6101 | 2.0447 | H5 | 1.0838 | 2.1237 | 2.4111 | 2.6101 | 3.1210 | H6 | 2.1568 | 1.0853 | 2.9319 | 2.0447 | 3.1210 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 120.154 | C1 | C2 | H6 | 126.166 | |
C2 | C1 | Cl3 | 121.234 | C2 | C1 | H5 | 122.876 | |
Cl3 | C1 | H5 | 115.890 | F4 | C2 | H6 | 113.680 |