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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2116.983355 |
| Energy at 298.15K | -2116.989633 |
| HF Energy | -2116.689863 |
| Nuclear repulsion energy | 119.608996 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3074 | 2948 | 7.85 | |||
| 2 | A1 | 2182 | 2092 | 66.79 | |||
| 3 | A1 | 1274 | 1222 | 3.08 | |||
| 4 | A1 | 864 | 828 | 171.89 | |||
| 5 | A1 | 608 | 583 | 22.80 | |||
| 6 | A2 | 174 | 167 | 0.00 | |||
| 7 | E | 3178 | 3048 | 7.55 | |||
| 7 | E | 3178 | 3048 | 7.55 | |||
| 8 | E | 2179 | 2090 | 154.95 | |||
| 8 | E | 2179 | 2090 | 154.95 | |||
| 9 | E | 1453 | 1393 | 1.62 | |||
| 9 | E | 1453 | 1393 | 1.62 | |||
| 10 | E | 910 | 873 | 12.01 | |||
| 10 | E | 910 | 873 | 12.01 | |||
| 11 | E | 855 | 820 | 75.18 | |||
| 11 | E | 855 | 820 | 75.18 | |||
| 12 | E | 490 | 470 | 15.74 | |||
| 12 | E | 490 | 470 | 15.74 |
| A | B | C |
|---|---|---|
| 1.77617 | 0.28448 | 0.28448 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.391 |
| C2 | 0.000 | 0.000 | -1.570 |
| H3 | 0.000 | 1.441 | 0.922 |
| H4 | -1.248 | -0.721 | 0.922 |
| H5 | 1.248 | -0.721 | 0.922 |
| H6 | 0.000 | -1.031 | -1.957 |
| H7 | -0.892 | 0.515 | -1.957 |
| H8 | 0.892 | 0.515 | -1.957 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9612 | 1.5358 | 1.5358 | 1.5358 | 2.5642 | 2.5642 | 2.5642 | C2 | 1.9612 | 2.8786 | 2.8786 | 2.8786 | 1.1007 | 1.1007 | 1.1007 | H3 | 1.5358 | 2.8786 | 2.4963 | 2.4963 | 3.7942 | 3.1529 | 3.1529 | H4 | 1.5358 | 2.8786 | 2.4963 | 2.4963 | 3.1529 | 3.1529 | 3.7942 | H5 | 1.5358 | 2.8786 | 2.4963 | 2.4963 | 3.1529 | 3.7942 | 3.1529 | H6 | 2.5642 | 1.1007 | 3.7942 | 3.1529 | 3.1529 | 1.7849 | 1.7849 | H7 | 2.5642 | 1.1007 | 3.1529 | 3.1529 | 3.7942 | 1.7849 | 1.7849 | H8 | 2.5642 | 1.1007 | 3.1529 | 3.7942 | 3.1529 | 1.7849 | 1.7849 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.575 | Ge1 | C2 | H7 | 110.575 | |
| Ge1 | C2 | H8 | 110.575 | C2 | Ge1 | H3 | 110.213 | |
| C2 | Ge1 | H4 | 110.213 | C2 | Ge1 | H5 | 110.213 | |
| H3 | Ge1 | H4 | 108.720 | H3 | Ge1 | H5 | 108.720 | |
| H4 | Ge1 | H5 | 108.720 | H6 | C2 | H7 | 108.345 | |
| H6 | C2 | H8 | 108.345 | H7 | C2 | H8 | 108.345 |