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 | -3269.389593 |
Energy at 298.15K | -3269.393637 |
HF Energy | -3268.616206 |
Nuclear repulsion energy | 439.839717 |
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' | 1128 | 1074 | 326.65 | |||
2 | A' | 884 | 842 | 418.01 | |||
3 | A' | 650 | 620 | 13.22 | |||
4 | A' | 449 | 428 | 0.10 | |||
5 | A' | 341 | 325 | 0.38 | |||
6 | A' | 222 | 212 | 0.03 | |||
7 | A" | 1212 | 1154 | 229.82 | |||
8 | A" | 416 | 396 | 0.53 | |||
9 | A" | 300 | 286 | 0.00 |
A | B | C |
---|---|---|
0.12705 | 0.05586 | 0.04882 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.036 | 0.679 | 0.000 |
Br2 | 0.549 | -1.196 | 0.000 |
Cl3 | -1.723 | 0.876 | 0.000 |
F4 | 0.549 | 1.272 | 1.083 |
F5 | 0.549 | 1.272 | -1.083 |
C1 | Br2 | Cl3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.9438 | 1.7696 | 1.3375 | 1.3375 | Br2 | 1.9438 | 3.0741 | 2.6957 | 2.6957 | Cl3 | 1.7696 | 3.0741 | 2.5476 | 2.5476 | F4 | 1.3375 | 2.6957 | 2.5476 | 2.1667 | F5 | 1.3375 | 2.6957 | 2.5476 | 2.1667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Cl3 | 111.673 | Br2 | C1 | F4 | 109.082 | |
Br2 | C1 | F5 | 109.082 | Cl3 | C1 | F4 | 109.369 | |
Cl3 | C1 | F5 | 109.369 | F4 | C1 | F5 | 108.197 |