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 | -2810.625237 |
Energy at 298.15K | |
HF Energy | -2809.819494 |
Nuclear repulsion energy | 257.030444 |
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' | 3173 | 3054 | ||||
2 | A' | 1338 | 1288 | ||||
3 | A' | 1126 | 1084 | ||||
4 | A' | 719 | 692 | ||||
5 | A' | 588 | 566 | ||||
6 | A' | 323 | 311 | ||||
7 | A" | 1408 | 1355 | ||||
8 | A" | 1160 | 1116 | ||||
9 | A" | 316 | 305 |
A | B | C |
---|---|---|
0.33868 | 0.09488 | 0.07737 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.425 | -0.916 | 0.000 |
H2 | -1.510 | -0.988 | 0.000 |
Br3 | 0.077 | 0.968 | 0.000 |
F4 | 0.077 | -1.521 | 1.088 |
F5 | 0.077 | -1.521 | -1.088 |
C1 | H2 | Br3 | F4 | F5 | |
---|---|---|---|---|---|
C1 | 1.0875 | 1.9496 | 1.3425 | 1.3425 | H2 | 1.0875 | 2.5189 | 1.9968 | 1.9968 | Br3 | 1.9496 | 2.5189 | 2.7165 | 2.7165 | F4 | 1.3425 | 1.9968 | 2.7165 | 2.1764 | F5 | 1.3425 | 1.9968 | 2.7165 | 2.1764 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 108.729 | H2 | C1 | F4 | 110.068 | |
H2 | C1 | F5 | 110.068 | Br3 | C1 | F4 | 109.835 | |
Br3 | C1 | F5 | 109.835 | F4 | C1 | F5 | 108.298 |