Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -3626.857966 |
Energy at 298.15K | -3626.861669 |
HF Energy | -3626.141184 |
Nuclear repulsion energy | 524.931571 |
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' | 1125 | 1047 | 175.23 | |||
2 | A' | 835 | 777 | 227.34 | |||
3 | A' | 515 | 479 | 2.55 | |||
4 | A' | 344 | 320 | 0.09 | |||
5 | A' | 311 | 290 | 0.10 | |||
6 | A' | 228 | 213 | 0.11 | |||
7 | A" | 898 | 836 | 209.23 | |||
8 | A" | 403 | 375 | 0.59 | |||
9 | A" | 216 | 201 | 0.04 |
A | B | C |
---|---|---|
0.08104 | 0.04962 | 0.03966 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.532 | 0.127 | 0.000 |
Br2 | -1.405 | 0.318 | 0.000 |
F3 | 1.069 | 1.370 | 0.000 |
Cl4 | 1.069 | -0.713 | 1.448 |
Cl5 | 1.069 | -0.713 | -1.448 |
C1 | Br2 | F3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.9466 | 1.3533 | 1.7583 | 1.7583 | Br2 | 1.9466 | 2.6886 | 3.0467 | 3.0467 | F3 | 1.3533 | 2.6886 | 2.5362 | 2.5362 | Cl4 | 1.7583 | 3.0467 | 2.5362 | 2.8964 | Cl5 | 1.7583 | 3.0467 | 2.5362 | 2.8964 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | F3 | 107.771 | Br2 | C1 | Cl4 | 110.541 | |
Br2 | C1 | Cl5 | 110.541 | F3 | C1 | Cl4 | 108.492 | |
F3 | C1 | Cl5 | 108.492 | Cl4 | C1 | Cl5 | 110.903 |