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 | C2V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -2234.800812 |
Energy at 298.15K | -2234.800213 |
HF Energy | -2234.800812 |
Nuclear repulsion energy | 22.905628 |
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 | 2186 | 2097 | 113.14 | |||
2 | A1 | 1043 | 1000 | 24.77 | |||
3 | B2 | 2202 | 2113 | 136.26 |
A | B | C |
---|---|---|
7.25650 | 7.01998 | 3.56814 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
As1 | 0.000 | 0.000 | 0.053 |
H2 | 0.000 | 1.223 | -0.870 |
H3 | 0.000 | -1.223 | -0.870 |
As1 | H2 | H3 | |
---|---|---|---|
As1 | 1.5326 | 1.5326 | H2 | 1.5326 | 2.4467 | H3 | 1.5326 | 2.4467 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | As1 | H3 | 105.920 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | As | -0.100 | |||
2 | H | 0.050 | |||
3 | H | 0.050 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | -0.363 | 0.363 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 2.920 | 0.000 | 0.000 |
y | 0.000 | 4.096 | 0.000 |
z | 0.000 | 0.000 | 3.917 |
<r2> | 16.784 |
---|---|
(<r2>)1/2 | 4.097 |