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 | -2649.372927 |
Energy at 298.15K | -2649.368983 |
HF Energy | -2649.646226 |
Nuclear repulsion energy | 92.851788 |
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' | 3784 | 3651 | 74.43 | |||
2 | A' | 1194 | 1152 | 50.09 | |||
3 | A' | 658 | 635 | 10.04 |
A | B | C |
---|---|---|
20.45984 | 0.35711 | 0.35099 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.919 | 1.671 | 0.000 |
O2 | 0.021 | 1.444 | 0.000 |
Br3 | 0.021 | -0.378 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 0.9672 | 2.2538 | O2 | 0.9672 | 1.8215 | Br3 | 2.2538 | 1.8215 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 103.735 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.328 | |||
2 | O | -0.517 | |||
3 | Br | 0.189 |
x | y | z | Total | |
---|---|---|---|---|
-1.420 | 0.188 | 0.000 | 1.432 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 39.547 |
---|---|
(<r2>)1/2 | 6.289 |