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 | -3848.428845 |
Energy at 298.15K | -3848.436243 |
HF Energy | -3848.367266 |
Nuclear repulsion energy | 298.511075 |
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 | 2056 | 1950 | 0.00 | |||
2 | Ag | 1487 | 1411 | 0.00 | |||
3 | Ag | 734 | 696 | 0.00 | |||
4 | Ag | 228 | 216 | 0.00 | |||
5 | Au | 480 | 455 | 0.00 | |||
6 | B1g | 2062 | 1956 | 0.00 | |||
7 | B1g | 503 | 477 | 0.00 | |||
8 | B1u | 1251 | 1186 | 209.04 | |||
9 | B1u | 666 | 632 | 130.89 | |||
10 | B2g | 1278 | 1212 | 0.00 | |||
11 | B2g | 408 | 387 | 0.00 | |||
12 | B2u | 2068 | 1961 | 322.48 | |||
13 | B2u | 792 | 751 | 131.30 | |||
14 | B2u | 225 | 214 | 4.53 | |||
15 | B3g | 798 | 757 | 0.00 | |||
16 | B3u | 2050 | 1944 | 132.07 | |||
17 | B3u | 1289 | 1223 | 998.14 | |||
18 | B3u | 670 | 636 | 540.15 |
A | B | C |
---|---|---|
1.55172 | 0.06840 | 0.06701 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 1.287 | 0.000 | 0.000 |
Ga2 | -1.287 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.192 |
H4 | 0.000 | 0.000 | -1.192 |
H5 | 1.939 | 1.409 | 0.000 |
H6 | 1.939 | -1.409 | 0.000 |
H7 | -1.939 | 1.409 | 0.000 |
H8 | -1.939 | -1.409 | 0.000 |
Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ga1 | 2.5745 | 1.7543 | 1.7543 | 1.5524 | 1.5524 | 3.5209 | 3.5209 | Ga2 | 2.5745 | 1.7543 | 1.7543 | 3.5209 | 3.5209 | 1.5524 | 1.5524 | H3 | 1.7543 | 1.7543 | 2.3838 | 2.6771 | 2.6771 | 2.6771 | 2.6771 | H4 | 1.7543 | 1.7543 | 2.3838 | 2.6771 | 2.6771 | 2.6771 | 2.6771 | H5 | 1.5524 | 3.5209 | 2.6771 | 2.6771 | 2.8175 | 3.8790 | 4.7942 | H6 | 1.5524 | 3.5209 | 2.6771 | 2.6771 | 2.8175 | 4.7942 | 3.8790 | H7 | 3.5209 | 1.5524 | 2.6771 | 2.6771 | 3.8790 | 4.7942 | 2.8175 | H8 | 3.5209 | 1.5524 | 2.6771 | 2.6771 | 4.7942 | 3.8790 | 2.8175 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ga1 | Ga2 | H3 | 42.797 | Ga1 | Ga2 | H4 | 42.797 | |
Ga1 | Ga2 | H7 | 114.844 | Ga1 | Ga2 | H8 | 114.844 | |
Ga1 | H3 | Ga2 | 94.406 | Ga1 | H4 | Ga2 | 94.406 | |
Ga2 | Ga1 | H3 | 42.797 | Ga2 | Ga1 | H4 | 42.797 | |
Ga2 | Ga1 | H5 | 114.844 | Ga2 | Ga1 | H6 | 114.844 | |
H3 | Ga1 | H4 | 85.594 | H3 | Ga1 | H5 | 107.956 | |
H3 | Ga1 | H6 | 107.956 | H3 | Ga2 | H4 | 85.594 | |
H3 | Ga2 | H7 | 107.956 | H3 | Ga2 | H8 | 107.956 | |
H4 | Ga1 | H5 | 107.956 | H4 | Ga1 | H6 | 107.956 | |
H4 | Ga2 | H7 | 107.956 | H4 | Ga2 | H8 | 107.956 | |
H5 | Ga1 | H6 | 130.313 | H7 | Ga2 | H8 | 130.313 |