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 | -5217.627550 |
Energy at 298.15K | -5217.635250 |
HF Energy | -5217.012231 |
Nuclear repulsion energy | 436.722564 |
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 | 3279 | 3097 | 0.00 | |||
2 | A1 | 1623 | 1533 | 20.50 | |||
3 | A1 | 1194 | 1128 | 1.00 | |||
4 | A1 | 639 | 604 | 6.67 | |||
5 | A1 | 117 | 110 | 0.04 | |||
6 | A2 | 906 | 856 | 0.00 | |||
7 | A2 | 389 | 368 | 0.00 | |||
8 | B1 | 707 | 668 | 49.35 | |||
9 | B2 | 3258 | 3077 | 18.21 | |||
10 | B2 | 1301 | 1229 | 30.75 | |||
11 | B2 | 809 | 764 | 43.44 | |||
12 | B2 | 490 | 462 | 0.91 |
A | B | C |
---|---|---|
0.28776 | 0.03555 | 0.03164 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.668 | 1.248 |
C2 | 0.000 | -0.668 | 1.248 |
Br3 | 0.000 | 1.708 | -0.276 |
Br4 | 0.000 | -1.708 | -0.276 |
H5 | 0.000 | 1.213 | 2.183 |
H6 | 0.000 | -1.213 | 2.183 |
C1 | C2 | Br3 | Br4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3360 | 1.8456 | 2.8232 | 1.0820 | 2.1007 | C2 | 1.3360 | 2.8232 | 1.8456 | 2.1007 | 1.0820 | Br3 | 1.8456 | 2.8232 | 3.4165 | 2.5083 | 3.8187 | Br4 | 2.8232 | 1.8456 | 3.4165 | 3.8187 | 2.5083 | H5 | 1.0820 | 2.1007 | 2.5083 | 3.8187 | 2.4268 | H6 | 2.1007 | 1.0820 | 3.8187 | 2.5083 | 2.4268 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Br4 | 124.307 | C1 | C2 | H6 | 120.270 | |
C2 | C1 | Br3 | 124.307 | C2 | C1 | H5 | 120.270 | |
Br3 | C1 | H5 | 115.423 | Br4 | C2 | H6 | 115.423 |