Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -5222.788753 |
Energy at 298.15K | -5222.796443 |
HF Energy | -5221.827953 |
Nuclear repulsion energy | 435.453615 |
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 | 3255 | 3091 | 0.01 | |||
2 | A1 | 1614 | 1533 | 27.75 | |||
3 | A1 | 1176 | 1116 | 1.55 | |||
4 | A1 | 629 | 597 | 6.60 | |||
5 | A1 | 113 | 107 | 0.03 | |||
6 | A2 | 922 | 875 | 0.00 | |||
7 | A2 | 390 | 371 | 0.00 | |||
8 | B1 | 699 | 664 | 55.54 | |||
9 | B2 | 3235 | 3072 | 18.81 | |||
10 | B2 | 1294 | 1229 | 36.89 | |||
11 | B2 | 794 | 754 | 49.25 | |||
12 | B2 | 490 | 465 | 1.61 |
A | B | C |
---|---|---|
0.28804 | 0.03524 | 0.03140 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.666 | 1.248 |
C2 | 0.000 | -0.666 | 1.248 |
Br3 | 0.000 | 1.716 | -0.276 |
Br4 | 0.000 | -1.716 | -0.276 |
H5 | 0.000 | 1.210 | 2.179 |
H6 | 0.000 | -1.210 | 2.179 |
C1 | C2 | Br3 | Br4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3311 | 1.8512 | 2.8276 | 1.0787 | 2.0939 | C2 | 1.3311 | 2.8276 | 1.8512 | 2.0939 | 1.0787 | Br3 | 1.8512 | 2.8276 | 3.4323 | 2.5072 | 3.8198 | Br4 | 2.8276 | 1.8512 | 3.4323 | 3.8198 | 2.5072 | H5 | 1.0787 | 2.0939 | 2.5072 | 3.8198 | 2.4196 | H6 | 2.0939 | 1.0787 | 3.8198 | 2.5072 | 2.4196 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br4 | 124.578 | C1 | C2 | H6 | 120.299 | |
C2 | C1 | Br3 | 124.578 | C2 | C1 | H5 | 120.299 | |
Br3 | C1 | H5 | 115.123 | Br4 | C2 | H6 | 115.123 |