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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -5643.268892 |
Energy at 298.15K | -5643.276014 |
HF Energy | -5642.698760 |
Nuclear repulsion energy | 571.973971 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3208 | 3039 | 0.17 | |||
2 | A' | 1230 | 1166 | 24.20 | |||
3 | A' | 781 | 739 | 103.85 | |||
4 | A' | 576 | 546 | 5.03 | |||
5 | A' | 285 | 270 | 0.07 | |||
6 | A' | 172 | 163 | 0.01 | |||
7 | A" | 1191 | 1128 | 40.98 | |||
8 | A" | 695 | 658 | 94.70 | |||
9 | A" | 205 | 195 | 0.03 |
A | B | C |
---|---|---|
0.08181 | 0.04061 | 0.02768 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.234 | 0.599 | 0.000 |
H2 | -1.171 | 1.166 | 0.000 |
Cl3 | 1.114 | 1.758 | 0.000 |
Br4 | -0.234 | -0.495 | 1.610 |
Br5 | -0.234 | -0.495 | -1.610 |
C1 | H2 | Cl3 | Br4 | Br5 | |
---|---|---|---|---|---|
C1 | 1.0957 | 1.7772 | 1.9463 | 1.9463 | H2 | 1.0957 | 2.3605 | 2.4959 | 2.4959 | Cl3 | 1.7772 | 2.3605 | 3.0791 | 3.0791 | Br4 | 1.9463 | 2.4959 | 3.0791 | 3.2195 | Br5 | 1.9463 | 2.4959 | 3.0791 | 3.2195 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | Cl3 | 108.155 | H2 | C1 | Br4 | 106.912 | |
H2 | C1 | Br5 | 106.912 | Cl3 | C1 | Br4 | 111.492 | |
Cl3 | C1 | Br5 | 111.492 | Br4 | C1 | Br5 | 111.599 |