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 | -5222.167227 |
Energy at 298.15K | -5222.174862 |
HF Energy | -5221.639601 |
Nuclear repulsion energy | 426.919596 |
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 | 3264 | 3109 | 0.53 | |||
2 | A1 | 1626 | 1548 | 28.33 | |||
3 | A1 | 1180 | 1124 | 1.59 | |||
4 | A1 | 608 | 579 | 7.80 | |||
5 | A1 | 110 | 105 | 0.03 | |||
6 | A2 | 885 | 843 | 0.00 | |||
7 | A2 | 378 | 360 | 0.00 | |||
8 | B1 | 691 | 658 | 59.73 | |||
9 | B2 | 3242 | 3088 | 15.56 | |||
10 | B2 | 1287 | 1226 | 39.25 | |||
11 | B2 | 779 | 742 | 53.29 | |||
12 | B2 | 481 | 458 | 1.53 |
A | B | C |
---|---|---|
0.28619 | 0.03341 | 0.02992 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.674 | 1.250 |
C2 | 0.000 | -0.674 | 1.250 |
Br3 | 0.000 | 1.763 | -0.277 |
Br4 | 0.000 | -1.763 | -0.277 |
H5 | 0.000 | 1.218 | 2.199 |
H6 | 0.000 | -1.218 | 2.199 |
C1 | C2 | Br3 | Br4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3470 | 1.8761 | 2.8757 | 1.0940 | 2.1162 | C2 | 1.3470 | 2.8757 | 1.8761 | 2.1162 | 1.0940 | Br3 | 1.8761 | 2.8757 | 3.5263 | 2.5354 | 3.8754 | Br4 | 2.8757 | 1.8761 | 3.5263 | 3.8754 | 2.5354 | H5 | 1.0940 | 2.1162 | 2.5354 | 3.8754 | 2.4361 | H6 | 2.1162 | 1.0940 | 3.8754 | 2.5354 | 2.4361 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br4 | 125.507 | C1 | C2 | H6 | 119.851 | |
C2 | C1 | Br3 | 125.507 | C2 | C1 | H5 | 119.851 | |
Br3 | C1 | H5 | 114.642 | Br4 | C2 | H6 | 114.642 |