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 | -2649.812591 |
Energy at 298.15K | -2649.816541 |
HF Energy | -2649.812591 |
Nuclear repulsion energy | 91.708100 |
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' | 3685 | 3583 | 67.11 | |||
2 | A' | 1164 | 1132 | 39.51 | |||
3 | A' | 625 | 608 | 2.69 |
A | B | C |
---|---|---|
19.53935 | 0.33985 | 0.33404 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.939 | 1.670 | 0.000 |
O2 | 0.022 | 1.483 | 0.000 |
Br3 | 0.022 | -0.387 | 0.000 |
H1 | O2 | Br3 | |
---|---|---|---|
H1 | 0.9785 | 2.2704 | O2 | 0.9785 | 1.8703 | Br3 | 2.2704 | 1.8703 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | O2 | Br3 | 101.014 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.203 | |||
2 | O | -0.320 | |||
3 | Br | 0.117 |
x | y | z | Total | |
---|---|---|---|---|
-1.699 | -0.344 | 0.000 | 1.733 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.100 | -0.253 | 0.000 |
y | -0.253 | 4.119 | 0.000 |
z | 0.000 | 0.000 | 1.677 |
<r2> | 40.804 |
---|---|
(<r2>)1/2 | 6.388 |