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 | -3846.806939 |
Energy at 298.15K | -3846.814449 |
HF Energy | -3846.410110 |
Nuclear repulsion energy | 308.737044 |
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 | 2129 | 2005 | 0.00 | |||
2 | Ag | 1689 | 1590 | 0.00 | |||
3 | Ag | 714 | 672 | 0.00 | |||
4 | Ag | 251 | 236 | 0.00 | |||
5 | Au | 483 | 455 | 0.00 | |||
6 | B1g | 2124 | 2000 | 0.00 | |||
7 | B1g | 483 | 455 | 0.00 | |||
8 | B1u | 1467 | 1381 | 199.10 | |||
9 | B1u | 666 | 627 | 160.28 | |||
10 | B2g | 1512 | 1423 | 0.00 | |||
11 | B2g | 477 | 449 | 0.00 | |||
12 | B2u | 2128 | 2004 | 341.79 | |||
13 | B2u | 804 | 757 | 141.66 | |||
14 | B2u | 203 | 191 | 8.24 | |||
15 | B3g | 803 | 756 | 0.00 | |||
16 | B3u | 2122 | 1998 | 124.86 | |||
17 | B3u | 1531 | 1441 | 987.34 | |||
18 | B3u | 667 | 628 | 447.68 |
A | B | C |
---|---|---|
1.57225 | 0.07427 | 0.07263 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 1.233 | 0.000 | 0.000 |
Ga2 | -1.233 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.180 |
H4 | 0.000 | 0.000 | -1.180 |
H5 | 1.902 | 1.401 | 0.000 |
H6 | 1.902 | -1.401 | 0.000 |
H7 | -1.902 | 1.401 | 0.000 |
H8 | -1.902 | -1.401 | 0.000 |
Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ga1 | 2.4661 | 1.7065 | 1.7065 | 1.5528 | 1.5528 | 3.4340 | 3.4340 | Ga2 | 2.4661 | 1.7065 | 1.7065 | 3.4340 | 3.4340 | 1.5528 | 1.5528 | H3 | 1.7065 | 1.7065 | 2.3594 | 2.6406 | 2.6406 | 2.6406 | 2.6406 | H4 | 1.7065 | 1.7065 | 2.3594 | 2.6406 | 2.6406 | 2.6406 | 2.6406 | H5 | 1.5528 | 3.4340 | 2.6406 | 2.6406 | 2.8028 | 3.8039 | 4.7250 | H6 | 1.5528 | 3.4340 | 2.6406 | 2.6406 | 2.8028 | 4.7250 | 3.8039 | H7 | 3.4340 | 1.5528 | 2.6406 | 2.6406 | 3.8039 | 4.7250 | 2.8028 | H8 | 3.4340 | 1.5528 | 2.6406 | 2.6406 | 4.7250 | 3.8039 | 2.8028 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ga1 | Ga2 | H3 | 43.733 | Ga1 | Ga2 | H4 | 43.733 | |
Ga1 | Ga2 | H7 | 115.516 | Ga1 | Ga2 | H8 | 115.516 | |
Ga1 | H3 | Ga2 | 92.534 | Ga1 | H4 | Ga2 | 92.534 | |
Ga2 | Ga1 | H3 | 43.733 | Ga2 | Ga1 | H4 | 43.733 | |
Ga2 | Ga1 | H5 | 115.516 | Ga2 | Ga1 | H6 | 115.516 | |
H3 | Ga1 | H4 | 87.466 | H3 | Ga1 | H5 | 108.135 | |
H3 | Ga1 | H6 | 108.135 | H3 | Ga2 | H4 | 87.466 | |
H3 | Ga2 | H7 | 108.135 | H3 | Ga2 | H8 | 108.135 | |
H4 | Ga1 | H5 | 108.135 | H4 | Ga1 | H6 | 108.135 | |
H4 | Ga2 | H7 | 108.135 | H4 | Ga2 | H8 | 108.135 | |
H5 | Ga1 | H6 | 128.967 | H7 | Ga2 | H8 | 128.967 |