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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -7756.064133 |
Energy at 298.15K | -7756.073961 |
HF Energy | -7755.539802 |
Nuclear repulsion energy | 804.977493 |
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 | 3219 | 3059 | 0.88 | |||
2 | A1 | 552 | 524 | 0.44 | |||
3 | A1 | 230 | 219 | 0.00 | |||
4 | E | 1201 | 1141 | 40.03 | |||
4 | E | 1201 | 1141 | 40.03 | |||
5 | E | 694 | 660 | 87.73 | |||
5 | E | 694 | 660 | 87.73 | |||
6 | E | 159 | 151 | 0.00 | |||
6 | E | 159 | 151 | 0.00 |
A | B | C |
---|---|---|
0.04101 | 0.04101 | 0.02082 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.518 |
H2 | 0.000 | 0.000 | 1.603 |
Br3 | 0.000 | 1.849 | -0.045 |
Br4 | 1.601 | -0.925 | -0.045 |
Br5 | -1.601 | -0.925 | -0.045 |
C1 | H2 | Br3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0847 | 1.9331 | 1.9332 | 1.9332 | H2 | 1.0847 | 2.4771 | 2.4771 | 2.4771 | Br3 | 1.9331 | 2.4771 | 3.2030 | 3.2030 | Br4 | 1.9332 | 2.4771 | 3.2030 | 3.2030 | Br5 | 1.9332 | 2.4771 | 3.2030 | 3.2030 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Br3 | 106.944 | H2 | C1 | Br4 | 106.944 | |
H2 | C1 | Br5 | 106.944 | Br3 | C1 | Br4 | 111.876 | |
Br3 | C1 | Br5 | 111.876 | Br4 | C1 | Br5 | 111.876 |