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 | -3850.464884 |
Energy at 298.15K | -3850.472455 |
HF Energy | -3850.027344 |
Nuclear repulsion energy | 301.479687 |
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 | 2074 | 1967 | ||||
2 | Ag | 1629 | 1545 | ||||
3 | Ag | 757 | 718 | ||||
4 | Ag | 246 | 233 | ||||
5 | Au | 479 | 454 | ||||
6 | B1g | 2082 | 1975 | ||||
7 | B1g | 495 | 470 | ||||
8 | B1u | 1381 | 1310 | ||||
9 | B1u | 652 | 619 | ||||
10 | B2g | 1439 | 1365 | ||||
11 | B2g | 449 | 426 | ||||
12 | B2u | 2088 | 1980 | ||||
13 | B2u | 826 | 784 | ||||
14 | B2u | 233 | 221 | ||||
15 | B3g | 799 | 758 | ||||
16 | B3u | 2067 | 1960 | ||||
17 | B3u | 1456 | 1381 | ||||
18 | B3u | 706 | 670 |
A | B | C |
---|---|---|
1.58833 | 0.06981 | 0.06836 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 1.274 | 0.000 | 0.000 |
Ga2 | -1.274 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.165 |
H4 | 0.000 | 0.000 | -1.165 |
H5 | 1.939 | 1.398 | 0.000 |
H6 | 1.939 | -1.398 | 0.000 |
H7 | -1.939 | 1.398 | 0.000 |
H8 | -1.939 | -1.398 | 0.000 |
Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ga1 | 2.5470 | 1.7261 | 1.7261 | 1.5482 | 1.5482 | 3.5035 | 3.5035 | Ga2 | 2.5470 | 1.7261 | 1.7261 | 3.5035 | 3.5035 | 1.5482 | 1.5482 | H3 | 1.7261 | 1.7261 | 2.3305 | 2.6592 | 2.6592 | 2.6592 | 2.6592 | H4 | 1.7261 | 1.7261 | 2.3305 | 2.6592 | 2.6592 | 2.6592 | 2.6592 | H5 | 1.5482 | 3.5035 | 2.6592 | 2.6592 | 2.7956 | 3.8781 | 4.7807 | H6 | 1.5482 | 3.5035 | 2.6592 | 2.6592 | 2.7956 | 4.7807 | 3.8781 | H7 | 3.5035 | 1.5482 | 2.6592 | 2.6592 | 3.8781 | 4.7807 | 2.7956 | H8 | 3.5035 | 1.5482 | 2.6592 | 2.6592 | 4.7807 | 3.8781 | 2.7956 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ga1 | Ga2 | H3 | 42.458 | Ga1 | Ga2 | H4 | 42.458 | |
Ga1 | Ga2 | H7 | 115.461 | Ga1 | Ga2 | H8 | 115.461 | |
Ga1 | H3 | Ga2 | 95.085 | Ga1 | H4 | Ga2 | 95.085 | |
Ga2 | Ga1 | H3 | 42.458 | Ga2 | Ga1 | H4 | 42.458 | |
Ga2 | Ga1 | H5 | 115.461 | Ga2 | Ga1 | H6 | 115.461 | |
H3 | Ga1 | H4 | 84.915 | H3 | Ga1 | H5 | 108.492 | |
H3 | Ga1 | H6 | 108.492 | H3 | Ga2 | H4 | 84.915 | |
H3 | Ga2 | H7 | 108.492 | H3 | Ga2 | H8 | 108.492 | |
H4 | Ga1 | H5 | 108.492 | H4 | Ga1 | H6 | 108.492 | |
H4 | Ga2 | H7 | 108.492 | H4 | Ga2 | H8 | 108.492 | |
H5 | Ga1 | H6 | 129.078 | H7 | Ga2 | H8 | 129.078 |