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 | -636.405581 |
Energy at 298.15K | -636.407865 |
HF Energy | -635.789174 |
Nuclear repulsion energy | 145.038565 |
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' | 3352 | 3123 | 5.09 | |||
2 | A' | 3329 | 3101 | 6.68 | |||
3 | A' | 1773 | 1651 | 54.57 | |||
4 | A' | 1410 | 1314 | 27.35 | |||
5 | A' | 1296 | 1207 | 24.79 | |||
6 | A' | 1106 | 1031 | 99.51 | |||
7 | A' | 841 | 784 | 17.90 | |||
8 | A' | 672 | 626 | 20.23 | |||
9 | A' | 203 | 189 | 1.85 | |||
10 | A" | 895 | 834 | 0.05 | |||
11 | A" | 771 | 719 | 50.10 | |||
12 | A" | 453 | 422 | 8.20 |
A | B | C |
---|---|---|
0.54849 | 0.12328 | 0.10065 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.867 | 0.000 |
C2 | 1.253 | 0.426 | 0.000 |
Cl3 | -1.378 | -0.163 | 0.000 |
F4 | 1.556 | -0.886 | 0.000 |
H5 | -0.201 | 1.923 | 0.000 |
H6 | 2.117 | 1.068 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3280 | 1.7205 | 2.3438 | 1.0755 | 2.1268 | C2 | 1.3280 | 2.6959 | 1.3464 | 2.0874 | 1.0770 | Cl3 | 1.7205 | 2.6959 | 3.0219 | 2.3951 | 3.7059 | F4 | 2.3438 | 1.3464 | 3.0219 | 3.3137 | 2.0329 | H5 | 1.0755 | 2.0874 | 2.3951 | 3.3137 | 2.4716 | H6 | 2.1268 | 1.0770 | 3.7059 | 2.0329 | 2.4716 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 122.415 | C1 | C2 | H6 | 124.005 | |
C2 | C1 | Cl3 | 123.836 | C2 | C1 | H5 | 120.202 | |
Cl3 | C1 | H5 | 115.962 | F4 | C2 | H6 | 113.579 |