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 | -3850.809022 |
Energy at 298.15K | -3850.816410 |
HF Energy | -3849.853620 |
Nuclear repulsion energy | 296.016325 |
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 | 2051 | 1942 | 0.00 | |||
2 | Ag | 1502 | 1422 | 0.00 | |||
3 | Ag | 758 | 718 | 0.00 | |||
4 | Ag | 234 | 222 | 0.00 | |||
5 | Au | 468 | 443 | 0.00 | |||
6 | B1g | 2060 | 1951 | 0.00 | |||
7 | B1g | 481 | 455 | 0.00 | |||
8 | B1u | 1249 | 1183 | 246.21 | |||
9 | B1u | 667 | 632 | 132.27 | |||
10 | B2g | 1315 | 1246 | 0.00 | |||
11 | B2g | 402 | 381 | 0.00 | |||
12 | B2u | 2066 | 1957 | 341.30 | |||
13 | B2u | 772 | 731 | 138.01 | |||
14 | B2u | 210 | 199 | 5.55 | |||
15 | B3g | 771 | 730 | 0.00 | |||
16 | B3u | 2045 | 1937 | 122.66 | |||
17 | B3u | 1344 | 1273 | 1130.56 | |||
18 | B3u | 696 | 659 | 571.79 |
A | B | C |
---|---|---|
1.55214 | 0.06692 | 0.06556 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ga1 | 1.302 | 0.000 | 0.000 |
Ga2 | -1.302 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 1.185 |
H4 | 0.000 | 0.000 | -1.185 |
H5 | 1.944 | 1.411 | 0.000 |
H6 | 1.944 | -1.411 | 0.000 |
H7 | -1.944 | 1.411 | 0.000 |
H8 | -1.944 | -1.411 | 0.000 |
Ga1 | Ga2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ga1 | 2.6050 | 1.7607 | 1.7607 | 1.5504 | 1.5504 | 3.5400 | 3.5400 | Ga2 | 2.6050 | 1.7607 | 1.7607 | 3.5400 | 3.5400 | 1.5504 | 1.5504 | H3 | 1.7607 | 1.7607 | 2.3696 | 2.6786 | 2.6786 | 2.6786 | 2.6786 | H4 | 1.7607 | 1.7607 | 2.3696 | 2.6786 | 2.6786 | 2.6786 | 2.6786 | H5 | 1.5504 | 3.5400 | 2.6786 | 2.6786 | 2.8230 | 3.8878 | 4.8046 | H6 | 1.5504 | 3.5400 | 2.6786 | 2.6786 | 2.8230 | 4.8046 | 3.8878 | H7 | 3.5400 | 1.5504 | 2.6786 | 2.6786 | 3.8878 | 4.8046 | 2.8230 | H8 | 3.5400 | 1.5504 | 2.6786 | 2.6786 | 4.8046 | 3.8878 | 2.8230 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ga1 | Ga2 | H3 | 42.291 | Ga1 | Ga2 | H4 | 42.291 | |
Ga1 | Ga2 | H7 | 114.439 | Ga1 | Ga2 | H8 | 114.439 | |
Ga1 | H3 | Ga2 | 95.418 | Ga1 | H4 | Ga2 | 95.418 | |
Ga2 | Ga1 | H3 | 42.291 | Ga2 | Ga1 | H4 | 42.291 | |
Ga2 | Ga1 | H5 | 114.439 | Ga2 | Ga1 | H6 | 114.439 | |
H3 | Ga1 | H4 | 84.582 | H3 | Ga1 | H5 | 107.821 | |
H3 | Ga1 | H6 | 107.821 | H3 | Ga2 | H4 | 84.582 | |
H3 | Ga2 | H7 | 107.821 | H3 | Ga2 | H8 | 107.821 | |
H4 | Ga1 | H5 | 107.821 | H4 | Ga1 | H6 | 107.821 | |
H4 | Ga2 | H7 | 107.821 | H4 | Ga2 | H8 | 107.821 | |
H5 | Ga1 | H6 | 131.123 | H7 | Ga2 | H8 | 131.123 |