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 | -1057.564262 |
Energy at 298.15K | -1057.566276 |
HF Energy | -1056.934549 |
Nuclear repulsion energy | 210.620983 |
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' | 3219 | 3052 | 5.00 | |||
2 | A' | 1376 | 1304 | 24.03 | |||
3 | A' | 1110 | 1052 | 206.68 | |||
4 | A' | 761 | 721 | 43.56 | |||
5 | A' | 470 | 445 | 1.62 | |||
6 | A' | 286 | 271 | 0.10 | |||
7 | A" | 1315 | 1247 | 73.29 | |||
8 | A" | 837 | 793 | 234.93 | |||
9 | A" | 378 | 359 | 0.39 |
A | B | C |
---|---|---|
0.23290 | 0.10832 | 0.07736 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.179 | 0.517 | 0.000 |
H2 | -1.068 | 1.136 | 0.000 |
F3 | 0.913 | 1.312 | 0.000 |
Cl4 | -0.179 | -0.472 | 1.467 |
Cl5 | -0.179 | -0.472 | -1.467 |
C1 | H2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0835 | 1.3509 | 1.7695 | 1.7695 | H2 | 1.0835 | 1.9891 | 2.3516 | 2.3516 | F3 | 1.3509 | 1.9891 | 2.5551 | 2.5551 | Cl4 | 1.7695 | 2.3516 | 2.5551 | 2.9347 | Cl5 | 1.7695 | 2.3516 | 2.5551 | 2.9347 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 109.096 | H2 | C1 | Cl4 | 108.628 | |
H2 | C1 | Cl5 | 108.628 | F3 | C1 | Cl4 | 109.202 | |
F3 | C1 | Cl5 | 109.202 | Cl4 | C1 | Cl5 | 112.038 |