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 | -5222.211445 |
Energy at 298.15K | -5222.219100 |
HF Energy | -5221.640203 |
Nuclear repulsion energy | 425.835744 |
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 | 3287 | 3091 | 0.92 | |||
2 | A1 | 1682 | 1581 | 26.11 | |||
3 | A1 | 1195 | 1123 | 2.37 | |||
4 | A1 | 602 | 566 | 7.42 | |||
5 | A1 | 111 | 104 | 0.05 | |||
6 | A2 | 917 | 862 | 0.00 | |||
7 | A2 | 382 | 360 | 0.00 | |||
8 | B1 | 704 | 662 | 58.01 | |||
9 | B2 | 3264 | 3069 | 13.14 | |||
10 | B2 | 1305 | 1227 | 42.78 | |||
11 | B2 | 779 | 733 | 49.34 | |||
12 | B2 | 482 | 453 | 1.61 |
A | B | C |
---|---|---|
0.28634 | 0.03317 | 0.02972 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.670 | 1.250 |
C2 | 0.000 | -0.670 | 1.250 |
Br3 | 0.000 | 1.770 | -0.277 |
Br4 | 0.000 | -1.770 | -0.277 |
H5 | 0.000 | 1.216 | 2.195 |
H6 | 0.000 | -1.216 | 2.195 |
C1 | C2 | Br3 | Br4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3393 | 1.8825 | 2.8784 | 1.0915 | 2.1092 | C2 | 1.3393 | 2.8784 | 1.8825 | 2.1092 | 1.0915 | Br3 | 1.8825 | 2.8784 | 3.5402 | 2.5335 | 3.8767 | Br4 | 2.8784 | 1.8825 | 3.5402 | 3.8767 | 2.5335 | H5 | 1.0915 | 2.1092 | 2.5335 | 3.8767 | 2.4321 | H6 | 2.1092 | 1.0915 | 3.8767 | 2.5335 | 2.4321 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br4 | 125.774 | C1 | C2 | H6 | 120.042 | |
C2 | C1 | Br3 | 125.774 | C2 | C1 | H5 | 120.042 | |
Br3 | C1 | H5 | 114.184 | Br4 | C2 | H6 | 114.184 |