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 | -5224.931385 |
Energy at 298.15K | |
HF Energy | -5224.512068 |
Nuclear repulsion energy | 425.948441 |
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 | 3243 | 3243 | 0.76 | |||
2 | A1 | 1626 | 1626 | 33.20 | |||
3 | A1 | 1194 | 1194 | 2.15 | |||
4 | A1 | 585 | 585 | 8.35 | |||
5 | A1 | 109 | 109 | 0.02 | |||
6 | A2 | 895 | 895 | 0.00 | |||
7 | A2 | 379 | 379 | 0.00 | |||
8 | B1 | 689 | 689 | 71.12 | |||
9 | B2 | 3221 | 3221 | 16.26 | |||
10 | B2 | 1296 | 1296 | 45.28 | |||
11 | B2 | 765 | 765 | 70.09 | |||
12 | B2 | 474 | 474 | 2.64 |
A | B | C |
---|---|---|
0.28827 | 0.03309 | 0.02969 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.665 | 1.247 |
C2 | 0.000 | -0.665 | 1.247 |
Br3 | 0.000 | 1.772 | -0.276 |
Br4 | 0.000 | -1.772 | -0.276 |
H5 | 0.000 | 1.212 | 2.180 |
H6 | 0.000 | -1.212 | 2.180 |
C1 | C2 | Br3 | Br4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3297 | 1.8834 | 2.8741 | 1.0810 | 2.0957 | C2 | 1.3297 | 2.8741 | 1.8834 | 2.0957 | 1.0810 | Br3 | 1.8834 | 2.8741 | 3.5448 | 2.5188 | 3.8649 | Br4 | 2.8741 | 1.8834 | 3.5448 | 3.8649 | 2.5188 | H5 | 1.0810 | 2.0957 | 2.5188 | 3.8649 | 2.4240 | H6 | 2.0957 | 1.0810 | 3.8649 | 2.5188 | 2.4240 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br4 | 126.018 | C1 | C2 | H6 | 120.408 | |
C2 | C1 | Br3 | 126.018 | C2 | C1 | H5 | 120.408 | |
Br3 | C1 | H5 | 113.573 | Br4 | C2 | H6 | 113.573 |