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 | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -3846.053093 |
Energy at 298.15K | -3846.060348 |
HF Energy | -3845.895629 |
Nuclear repulsion energy | 294.441933 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 1985 | 1895 | ||||
2 | Ag | 1432 | 1367 | ||||
3 | Ag | 718 | 686 | ||||
4 | Ag | 225 | 215 | ||||
5 | Au | 459 | 438 | ||||
6 | B1g | 1990 | 1900 | ||||
7 | B1g | 481 | 459 | ||||
8 | B1u | 1213 | 1158 | ||||
9 | B1u | 648 | 618 | ||||
10 | B2g | 1246 | 1190 | ||||
11 | B2g | 401 | 383 | ||||
12 | B2u | 1995 | 1905 | ||||
13 | B2u | 756 | 721 | ||||
14 | B2u | 198 | 189 | ||||
15 | B3g | 760 | 725 | ||||
16 | B3u | 1980 | 1890 | ||||
17 | B3u | 1268 | 1211 | ||||
18 | B3u | 660 | 630 |
A | B | C |
---|---|---|
1.50141 | 0.06662 | 0.06526 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 1.304 | 0.000 | 0.000 |
Ga2 | -1.304 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.213 |
H4 | 0.000 | 0.000 | -1.213 |
H5 | 1.963 | 1.431 | 0.000 |
H6 | 1.963 | -1.431 | 0.000 |
H7 | -1.963 | 1.431 | 0.000 |
H8 | -1.963 | -1.431 | 0.000 |
Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ga1 | 2.6086 | 1.7814 | 1.7814 | 1.5759 | 1.5759 | 3.5676 | 3.5676 | Ga2 | 2.6086 | 1.7814 | 1.7814 | 3.5676 | 3.5676 | 1.5759 | 1.5759 | H3 | 1.7814 | 1.7814 | 2.4267 | 2.7160 | 2.7160 | 2.7160 | 2.7160 | H4 | 1.7814 | 1.7814 | 2.4267 | 2.7160 | 2.7160 | 2.7160 | 2.7160 | H5 | 1.5759 | 3.5676 | 2.7160 | 2.7160 | 2.8629 | 3.9269 | 4.8597 | H6 | 1.5759 | 3.5676 | 2.7160 | 2.7160 | 2.8629 | 4.8597 | 3.9269 | H7 | 3.5676 | 1.5759 | 2.7160 | 2.7160 | 3.9269 | 4.8597 | 2.8629 | H8 | 3.5676 | 1.5759 | 2.7160 | 2.7160 | 4.8597 | 3.9269 | 2.8629 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ga1 | Ga2 | H3 | 42.931 | Ga1 | Ga2 | H4 | 42.931 | |
Ga1 | Ga2 | H7 | 114.725 | Ga1 | Ga2 | H8 | 114.725 | |
Ga1 | H3 | Ga2 | 94.138 | Ga1 | H4 | Ga2 | 94.138 | |
Ga2 | Ga1 | H3 | 42.931 | Ga2 | Ga1 | H4 | 42.931 | |
Ga2 | Ga1 | H5 | 114.725 | Ga2 | Ga1 | H6 | 114.725 | |
H3 | Ga1 | H4 | 85.862 | H3 | Ga1 | H5 | 107.833 | |
H3 | Ga1 | H6 | 107.833 | H3 | Ga2 | H4 | 85.862 | |
H3 | Ga2 | H7 | 107.833 | H3 | Ga2 | H8 | 107.833 | |
H4 | Ga1 | H5 | 107.833 | H4 | Ga1 | H6 | 107.833 | |
H4 | Ga2 | H7 | 107.833 | H4 | Ga2 | H8 | 107.833 | |
H5 | Ga1 | H6 | 130.551 | H7 | Ga2 | H8 | 130.551 |