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 | -3852.624457 |
Energy at 298.15K | -3852.631932 |
HF Energy | -3852.444700 |
Nuclear repulsion energy | 299.108384 |
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 | 2067 | 1983 | 0.00 | |||
2 | Ag | 1571 | 1507 | 0.00 | |||
3 | Ag | 760 | 729 | 0.00 | |||
4 | Ag | 235 | 226 | 0.00 | |||
5 | Au | 465 | 446 | 0.00 | |||
6 | B1g | 2072 | 1988 | 0.00 | |||
7 | B1g | 487 | 467 | 0.00 | |||
8 | B1u | 1318 | 1264 | 220.39 | |||
9 | B1u | 652 | 625 | 135.97 | |||
10 | B2g | 1387 | 1330 | 0.00 | |||
11 | B2g | 423 | 406 | 0.00 | |||
12 | B2u | 2079 | 1994 | 356.78 | |||
13 | B2u | 808 | 775 | 134.42 | |||
14 | B2u | 218 | 209 | 7.29 | |||
15 | B3g | 787 | 755 | 0.00 | |||
16 | B3u | 2061 | 1977 | 133.46 | |||
17 | B3u | 1412 | 1355 | 1027.33 | |||
18 | B3u | 701 | 672 | 529.35 |
A | B | C |
---|---|---|
1.59321 | 0.06833 | 0.06693 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 1.288 | 0.000 | 0.000 |
Ga2 | -1.288 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.161 |
H4 | 0.000 | 0.000 | -1.161 |
H5 | 1.941 | 1.397 | 0.000 |
H6 | 1.941 | -1.397 | 0.000 |
H7 | -1.941 | 1.397 | 0.000 |
H8 | -1.941 | -1.397 | 0.000 |
Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ga1 | 2.5766 | 1.7339 | 1.7339 | 1.5419 | 1.5419 | 3.5187 | 3.5187 | Ga2 | 2.5766 | 1.7339 | 1.7339 | 3.5187 | 3.5187 | 1.5419 | 1.5419 | H3 | 1.7339 | 1.7339 | 2.3211 | 2.6583 | 2.6583 | 2.6583 | 2.6583 | H4 | 1.7339 | 1.7339 | 2.3211 | 2.6583 | 2.6583 | 2.6583 | 2.6583 | H5 | 1.5419 | 3.5187 | 2.6583 | 2.6583 | 2.7938 | 3.8825 | 4.7832 | H6 | 1.5419 | 3.5187 | 2.6583 | 2.6583 | 2.7938 | 4.7832 | 3.8825 | H7 | 3.5187 | 1.5419 | 2.6583 | 2.6583 | 3.8825 | 4.7832 | 2.7938 | H8 | 3.5187 | 1.5419 | 2.6583 | 2.6583 | 4.7832 | 3.8825 | 2.7938 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ga1 | Ga2 | H3 | 42.013 | Ga1 | Ga2 | H4 | 42.013 | |
Ga1 | Ga2 | H7 | 115.053 | Ga1 | Ga2 | H8 | 115.053 | |
Ga1 | H3 | Ga2 | 95.973 | Ga1 | H4 | Ga2 | 95.973 | |
Ga2 | Ga1 | H3 | 42.013 | Ga2 | Ga1 | H4 | 42.013 | |
Ga2 | Ga1 | H5 | 115.053 | Ga2 | Ga1 | H6 | 115.053 | |
H3 | Ga1 | H4 | 84.027 | H3 | Ga1 | H5 | 108.338 | |
H3 | Ga1 | H6 | 108.338 | H3 | Ga2 | H4 | 84.027 | |
H3 | Ga2 | H7 | 108.338 | H3 | Ga2 | H8 | 108.338 | |
H4 | Ga1 | H5 | 108.338 | H4 | Ga1 | H6 | 108.338 | |
H4 | Ga2 | H7 | 108.338 | H4 | Ga2 | H8 | 108.338 | |
H5 | Ga1 | H6 | 129.894 | H7 | Ga2 | H8 | 129.894 |