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 | -7758.468038 |
Energy at 298.15K | -7758.479852 |
HF Energy | -7757.846949 |
Nuclear repulsion energy | 973.620987 |
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 | 3063 | 2930 | 2.21 | |||
2 | A1 | 1490 | 1425 | 11.11 | |||
3 | A1 | 1037 | 991 | 3.03 | |||
4 | A1 | 422 | 403 | 4.63 | |||
5 | A1 | 219 | 209 | 0.15 | |||
6 | A2 | 318 | 304 | 0.00 | |||
7 | E | 3145 | 3008 | 2.66 | |||
7 | E | 3145 | 3008 | 2.66 | |||
8 | E | 1561 | 1493 | 4.72 | |||
8 | E | 1561 | 1493 | 4.72 | |||
9 | E | 1165 | 1114 | 40.28 | |||
9 | E | 1165 | 1114 | 40.29 | |||
10 | E | 690 | 660 | 52.45 | |||
10 | E | 690 | 660 | 52.45 | |||
11 | E | 280 | 267 | 0.70 | |||
11 | E | 280 | 267 | 0.70 | |||
12 | E | 152 | 145 | 0.10 | |||
12 | E | 152 | 145 | 0.10 |
A | B | C |
---|---|---|
0.03514 | 0.03514 | 0.02092 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.461 |
C2 | 0.000 | 0.000 | 1.998 |
Br3 | 0.000 | 1.841 | -0.208 |
Br4 | 1.594 | -0.921 | -0.208 |
Br5 | -1.594 | -0.921 | -0.208 |
H6 | 0.000 | -1.035 | 2.358 |
H7 | 0.897 | 0.518 | 2.358 |
H8 | -0.897 | 0.518 | 2.358 |
C1 | C2 | Br3 | Br4 | Br5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5373 | 1.9589 | 1.9589 | 1.9589 | 2.1612 | 2.1612 | 2.1612 | C2 | 1.5373 | 2.8736 | 2.8736 | 2.8736 | 1.0962 | 1.0962 | 1.0962 | Br3 | 1.9589 | 2.8736 | 3.1888 | 3.1888 | 3.8547 | 3.0232 | 3.0232 | Br4 | 1.9589 | 2.8736 | 3.1888 | 3.1888 | 3.0232 | 3.0232 | 3.8547 | Br5 | 1.9589 | 2.8736 | 3.1888 | 3.1888 | 3.0232 | 3.8547 | 3.0232 | H6 | 2.1612 | 1.0962 | 3.8547 | 3.0232 | 3.0232 | 1.7935 | 1.7935 | H7 | 2.1612 | 1.0962 | 3.0232 | 3.0232 | 3.8547 | 1.7935 | 1.7935 | H8 | 2.1612 | 1.0962 | 3.0232 | 3.8547 | 3.0232 | 1.7935 | 1.7935 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 109.156 | C1 | C2 | H7 | 109.156 | |
C1 | C2 | H8 | 109.156 | C2 | C1 | Br3 | 109.973 | |
C2 | C1 | Br4 | 109.973 | C2 | C1 | Br5 | 109.973 | |
Br3 | C1 | Br4 | 108.964 | Br3 | C1 | Br5 | 108.964 | |
Br4 | C1 | Br5 | 108.964 | H6 | C2 | H7 | 109.784 | |
H6 | C2 | H8 | 109.784 | H7 | C2 | H8 | 109.784 |