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 | -3852.604533 |
Energy at 298.15K | -3852.611988 |
HF Energy | -3852.288637 |
Nuclear repulsion energy | 296.661123 |
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 | 2055 | 2055 | 0.00 | |||
2 | Ag | 1553 | 1553 | 0.00 | |||
3 | Ag | 751 | 751 | 0.00 | |||
4 | Ag | 236 | 236 | 0.00 | |||
5 | Au | 466 | 466 | 0.00 | |||
6 | B1g | 2062 | 2062 | 0.00 | |||
7 | B1g | 487 | 487 | 0.00 | |||
8 | B1u | 1271 | 1271 | 245.00 | |||
9 | B1u | 661 | 661 | 136.67 | |||
10 | B2g | 1329 | 1329 | 0.00 | |||
11 | B2g | 408 | 408 | 0.00 | |||
12 | B2u | 2069 | 2069 | 357.40 | |||
13 | B2u | 797 | 797 | 142.56 | |||
14 | B2u | 231 | 231 | 6.52 | |||
15 | B3g | 780 | 780 | 0.00 | |||
16 | B3u | 2050 | 2050 | 127.16 | |||
17 | B3u | 1363 | 1363 | 1057.86 | |||
18 | B3u | 690 | 690 | 566.25 |
A | B | C |
---|---|---|
1.57867 | 0.06706 | 0.06571 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 1.301 | 0.000 | 0.000 |
Ga2 | -1.301 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.168 |
H4 | 0.000 | 0.000 | -1.168 |
H5 | 1.950 | 1.402 | 0.000 |
H6 | 1.950 | -1.402 | 0.000 |
H7 | -1.950 | 1.402 | 0.000 |
H8 | -1.950 | -1.402 | 0.000 |
Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ga1 | 2.6018 | 1.7484 | 1.7484 | 1.5453 | 1.5453 | 3.5406 | 3.5406 | Ga2 | 2.6018 | 1.7484 | 1.7484 | 3.5406 | 3.5406 | 1.5453 | 1.5453 | H3 | 1.7484 | 1.7484 | 2.3364 | 2.6710 | 2.6710 | 2.6710 | 2.6710 | H4 | 1.7484 | 1.7484 | 2.3364 | 2.6710 | 2.6710 | 2.6710 | 2.6710 | H5 | 1.5453 | 3.5406 | 2.6710 | 2.6710 | 2.8047 | 3.9003 | 4.8040 | H6 | 1.5453 | 3.5406 | 2.6710 | 2.6710 | 2.8047 | 4.8040 | 3.9003 | H7 | 3.5406 | 1.5453 | 2.6710 | 2.6710 | 3.9003 | 4.8040 | 2.8047 | H8 | 3.5406 | 1.5453 | 2.6710 | 2.6710 | 4.8040 | 3.9003 | 2.8047 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ga1 | Ga2 | H3 | 41.923 | Ga1 | Ga2 | H4 | 41.923 | |
Ga1 | Ga2 | H7 | 114.842 | Ga1 | Ga2 | H8 | 114.842 | |
Ga1 | H3 | Ga2 | 96.154 | Ga1 | H4 | Ga2 | 96.154 | |
Ga2 | Ga1 | H3 | 41.923 | Ga2 | Ga1 | H4 | 41.923 | |
Ga2 | Ga1 | H5 | 114.842 | Ga2 | Ga1 | H6 | 114.842 | |
H3 | Ga1 | H4 | 83.846 | H3 | Ga1 | H5 | 108.215 | |
H3 | Ga1 | H6 | 108.215 | H3 | Ga2 | H4 | 83.846 | |
H3 | Ga2 | H7 | 108.215 | H3 | Ga2 | H8 | 108.215 | |
H4 | Ga1 | H5 | 108.215 | H4 | Ga1 | H6 | 108.215 | |
H4 | Ga2 | H7 | 108.215 | H4 | Ga2 | H8 | 108.215 | |
H5 | Ga1 | H6 | 130.316 | H7 | Ga2 | H8 | 130.316 |