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 | C3V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -7747.966336 |
Energy at 298.15K | |
HF Energy | -7747.469237 |
Nuclear repulsion energy | 779.550230 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 358 | 340 | ||||
2 | A1 | 239 | 226 | ||||
3 | E | 754 | 715 | ||||
3 | E | 754 | 715 | ||||
4 | E | 163 | 155 | ||||
4 | E | 163 | 155 |
A | B | C |
---|---|---|
0.04102 | 0.04102 | 0.02059 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.352 |
Br2 | 0.000 | 1.860 | -0.020 |
Br3 | 1.610 | -0.930 | -0.020 |
Br4 | -1.610 | -0.930 | -0.020 |
C1 | Br2 | Br3 | Br4 | |
---|---|---|---|---|
C1 | 1.8965 | 1.8965 | 1.8965 | Br2 | 1.8965 | 3.2210 | 3.2210 | Br3 | 1.8965 | 3.2210 | 3.2210 | Br4 | 1.8965 | 3.2210 | 3.2210 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Br2 | C1 | Br3 | 116.250 | Br2 | C1 | Br4 | 116.250 | |
Br3 | C1 | Br4 | 116.250 |