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 | C2 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -5222.484634 |
Energy at 298.15K | -5222.492408 |
HF Energy | -5221.818025 |
Nuclear repulsion energy | 430.904200 |
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 | 3347 | 3112 | 0.27 | |||
2 | A1 | 1739 | 1617 | 27.17 | |||
3 | A1 | 1246 | 1159 | 2.56 | |||
4 | A1 | 626 | 582 | 7.26 | |||
5 | A1 | 114 | 106 | 0.06 | |||
6 | A2 | 1000 | 930 | 0.00 | |||
7 | A2 | 408 | 379 | 0.00 | |||
8 | B1 | 746 | 694 | 59.72 | |||
9 | B2 | 3323 | 3089 | 18.33 | |||
10 | B2 | 1363 | 1267 | 48.58 | |||
11 | B2 | 811 | 754 | 54.06 | |||
12 | B2 | 501 | 466 | 1.80 |
A | B | C |
---|---|---|
0.29512 | 0.03386 | 0.03038 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.657 | 1.232 |
C2 | 0.000 | -0.657 | 1.232 |
Br3 | 0.000 | 1.752 | -0.273 |
Br4 | 0.000 | -1.752 | -0.273 |
H5 | 0.000 | 1.192 | 2.160 |
H6 | 0.000 | -1.192 | 2.160 |
C1 | C2 | Br3 | Br4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3146 | 1.8609 | 2.8407 | 1.0712 | 2.0692 | C2 | 1.3146 | 2.8407 | 1.8609 | 2.0692 | 1.0712 | Br3 | 1.8609 | 2.8407 | 3.5043 | 2.4967 | 3.8193 | Br4 | 2.8407 | 1.8609 | 3.5043 | 3.8193 | 2.4967 | H5 | 1.0712 | 2.0692 | 2.4967 | 3.8193 | 2.3838 | H6 | 2.0692 | 1.0712 | 3.8193 | 2.4967 | 2.3838 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br4 | 126.040 | C1 | C2 | H6 | 119.937 | |
C2 | C1 | Br3 | 126.040 | C2 | C1 | H5 | 119.937 | |
Br3 | C1 | H5 | 114.023 | Br4 | C2 | H6 | 114.023 |