Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -3846.116674 |
Energy at 298.15K | -3846.123953 |
HF Energy | -3845.895621 |
Nuclear repulsion energy | 296.737257 |
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 | 1972 | 1914 | ||||
2 | Ag | 1428 | 1386 | ||||
3 | Ag | 707 | 687 | ||||
4 | Ag | 228 | 221 | ||||
5 | Au | 469 | 455 | ||||
6 | B1g | 1977 | 1919 | ||||
7 | B1g | 489 | 475 | ||||
8 | B1u | 1218 | 1183 | ||||
9 | B1u | 653 | 634 | ||||
10 | B2g | 1246 | 1209 | ||||
11 | B2g | 409 | 397 | ||||
12 | B2u | 1983 | 1924 | ||||
13 | B2u | 759 | 737 | ||||
14 | B2u | 200 | 194 | ||||
15 | B3g | 769 | 747 | ||||
16 | B3u | 1966 | 1908 | ||||
17 | B3u | 1254 | 1217 | ||||
18 | B3u | 648 | 629 |
A | B | C |
---|---|---|
1.50377 | 0.06790 | 0.06650 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 1.292 | 0.000 | 0.000 |
Ga2 | -1.292 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.218 |
H4 | 0.000 | 0.000 | -1.218 |
H5 | 1.950 | 1.428 | 0.000 |
H6 | 1.950 | -1.428 | 0.000 |
H7 | -1.950 | 1.428 | 0.000 |
H8 | -1.950 | -1.428 | 0.000 |
Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ga1 | 2.5831 | 1.7751 | 1.7751 | 1.5724 | 1.5724 | 3.5418 | 3.5418 | Ga2 | 2.5831 | 1.7751 | 1.7751 | 3.5418 | 3.5418 | 1.5724 | 1.5724 | H3 | 1.7751 | 1.7751 | 2.4354 | 2.7061 | 2.7061 | 2.7061 | 2.7061 | H4 | 1.7751 | 1.7751 | 2.4354 | 2.7061 | 2.7061 | 2.7061 | 2.7061 | H5 | 1.5724 | 3.5418 | 2.7061 | 2.7061 | 2.8561 | 3.8992 | 4.8334 | H6 | 1.5724 | 3.5418 | 2.7061 | 2.7061 | 2.8561 | 4.8334 | 3.8992 | H7 | 3.5418 | 1.5724 | 2.7061 | 2.7061 | 3.8992 | 4.8334 | 2.8561 | H8 | 3.5418 | 1.5724 | 2.7061 | 2.7061 | 4.8334 | 3.8992 | 2.8561 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ga1 | Ga2 | H3 | 43.314 | Ga1 | Ga2 | H4 | 43.314 | |
Ga1 | Ga2 | H7 | 114.740 | Ga1 | Ga2 | H8 | 114.740 | |
Ga1 | H3 | Ga2 | 93.371 | Ga1 | H4 | Ga2 | 93.371 | |
Ga2 | Ga1 | H3 | 43.314 | Ga2 | Ga1 | H4 | 43.314 | |
Ga2 | Ga1 | H5 | 114.740 | Ga2 | Ga1 | H6 | 114.740 | |
H3 | Ga1 | H4 | 86.629 | H3 | Ga1 | H5 | 107.728 | |
H3 | Ga1 | H6 | 107.728 | H3 | Ga2 | H4 | 86.629 | |
H3 | Ga2 | H7 | 107.728 | H3 | Ga2 | H8 | 107.728 | |
H4 | Ga1 | H5 | 107.728 | H4 | Ga1 | H6 | 107.728 | |
H4 | Ga2 | H7 | 107.728 | H4 | Ga2 | H8 | 107.728 | |
H5 | Ga1 | H6 | 130.520 | H7 | Ga2 | H8 | 130.520 |