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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7856.228500 |
Energy at 298.15K | -7856.237504 |
HF Energy | -7854.402364 |
Nuclear repulsion energy | 988.822148 |
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 | 1156 | 1156 | 171.88 | |||
2 | A1 | 413 | 413 | 0.24 | |||
3 | A1 | 227 | 227 | 0.22 | |||
4 | E | 783 | 783 | 190.45 | |||
4 | E | 783 | 783 | 190.44 | |||
5 | E | 321 | 321 | 0.03 | |||
5 | E | 321 | 321 | 0.03 | |||
6 | E | 156 | 156 | 0.03 | |||
6 | E | 156 | 156 | 0.03 |
A | B | C |
---|---|---|
0.03578 | 0.03578 | 0.02090 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.423 |
F2 | 0.000 | 0.000 | 1.757 |
Br3 | 0.000 | 1.846 | -0.175 |
Br4 | 1.598 | -0.923 | -0.175 |
Br5 | -1.598 | -0.923 | -0.175 |
C1 | F2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.3333 | 1.9401 | 1.9401 | 1.9401 | F2 | 1.3333 | 2.6714 | 2.6714 | 2.6714 | Br3 | 1.9401 | 2.6714 | 3.1967 | 3.1967 | Br4 | 1.9401 | 2.6714 | 3.1967 | 3.1967 | Br5 | 1.9401 | 2.6714 | 3.1967 | 3.1967 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
F2 | C1 | Br3 | 107.956 | F2 | C1 | Br4 | 107.956 | |
F2 | C1 | Br5 | 107.956 | Br3 | C1 | Br4 | 110.943 | |
Br3 | C1 | Br5 | 110.943 | Br4 | C1 | Br5 | 110.943 |