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 | -1057.417750 |
Energy at 298.15K | -1057.419770 |
HF Energy | -1056.828380 |
Nuclear repulsion energy | 210.934187 |
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' | 3211 | 3039 | 8.59 | |||
2 | A' | 1388 | 1314 | 24.81 | |||
3 | A' | 1159 | 1097 | 168.52 | |||
4 | A' | 775 | 734 | 39.27 | |||
5 | A' | 470 | 444 | 2.19 | |||
6 | A' | 291 | 275 | 0.30 | |||
7 | A" | 1344 | 1273 | 69.20 | |||
8 | A" | 868 | 821 | 209.27 | |||
9 | A" | 377 | 357 | 1.10 |
A | B | C |
---|---|---|
0.23352 | 0.10877 | 0.07771 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.178 | 0.517 | 0.000 |
H2 | -1.081 | 1.128 | 0.000 |
F3 | 0.912 | 1.314 | 0.000 |
Cl4 | -0.178 | -0.472 | 1.464 |
Cl5 | -0.178 | -0.472 | -1.464 |
C1 | H2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0900 | 1.3505 | 1.7671 | 1.7671 | H2 | 1.0900 | 2.0018 | 2.3493 | 2.3493 | F3 | 1.3505 | 2.0018 | 2.5540 | 2.5540 | Cl4 | 1.7671 | 2.3493 | 2.5540 | 2.9289 | Cl5 | 1.7671 | 2.3493 | 2.5540 | 2.9289 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 109.753 | H2 | C1 | Cl4 | 108.281 | |
H2 | C1 | Cl5 | 108.281 | F3 | C1 | Cl4 | 109.283 | |
F3 | C1 | Cl5 | 109.283 | Cl4 | C1 | Cl5 | 111.932 |