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 | D3H | 1A1' |
hartrees | |
---|---|
Energy at 0K | -1915.705194 |
Energy at 298.15K | -1915.708053 |
HF Energy | -1915.705194 |
Nuclear repulsion energy | 31.480488 |
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' | 1982 | 1789 | 0.00 | |||
2 | A2" | 744 | 672 | 253.44 | |||
3 | E' | 1965 | 1773 | 266.56 | |||
3 | E' | 1965 | 1773 | 266.56 | |||
4 | E' | 826 | 746 | 176.30 | |||
4 | E' | 826 | 746 | 176.30 |
A | B | C |
---|---|---|
4.39751 | 4.39751 | 2.19876 |
Point Group is D3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 0.000 | 0.000 | 0.000 |
H2 | 0.000 | 1.592 | 0.000 |
H3 | 1.379 | -0.796 | 0.000 |
H4 | -1.379 | -0.796 | 0.000 |
Ga1 | H2 | H3 | H4 | |
---|---|---|---|---|
Ga1 | 1.5924 | 1.5924 | 1.5924 | H2 | 1.5924 | 2.7581 | 2.7581 | H3 | 1.5924 | 2.7581 | 2.7581 | H4 | 1.5924 | 2.7581 | 2.7581 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | Ga1 | H3 | 120.000 | H2 | Ga1 | H4 | 120.000 | |
H3 | Ga1 | H4 | 120.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | Ga | 0.109 | |||
2 | H | -0.036 | |||
3 | H | -0.036 | |||
4 | H | -0.036 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 3.939 | 0.000 | 0.000 |
y | 0.000 | 3.939 | 0.000 |
z | 0.000 | 0.000 | 2.555 |
<r2> | 20.109 |
---|---|
(<r2>)1/2 | 4.484 |