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 | -5278.216232 |
Energy at 298.15K | |
HF Energy | -5277.640852 |
Nuclear repulsion energy | 478.868221 |
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' | 3223 | 3057 | ||||
2 | A' | 1346 | 1277 | ||||
3 | A' | 1130 | 1071 | ||||
4 | A' | 617 | 585 | ||||
5 | A' | 353 | 335 | ||||
6 | A' | 177 | 168 | ||||
7 | A" | 1219 | 1157 | ||||
8 | A" | 704 | 667 | ||||
9 | A" | 294 | 279 |
A | B | C |
---|---|---|
0.18001 | 0.04059 | 0.03386 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.104 | 0.803 | 0.000 |
H2 | -1.011 | 1.397 | 0.000 |
F3 | 0.992 | 1.603 | 0.000 |
Br4 | -0.104 | -0.295 | 1.611 |
Br5 | -0.104 | -0.295 | -1.611 |
C1 | H2 | F3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0849 | 1.3568 | 1.9495 | 1.9495 | H2 | 1.0849 | 2.0134 | 2.5066 | 2.5066 | F3 | 1.3568 | 2.0134 | 2.7200 | 2.7200 | Br4 | 1.9495 | 2.5066 | 2.7200 | 3.2226 | Br5 | 1.9495 | 2.5066 | 2.7200 | 3.2226 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 110.598 | H2 | C1 | Br4 | 107.979 | |
H2 | C1 | Br5 | 107.979 | F3 | C1 | Br4 | 109.394 | |
F3 | C1 | Br5 | 109.394 | Br4 | C1 | Br5 | 111.484 |