| |
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 | -2117.025602 |
| Energy at 298.15K | -2117.031854 |
| HF Energy | -2116.689781 |
| Nuclear repulsion energy | 119.230458 |
| 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 | 3045 | 2950 | 11.49 | |||
| 2 | A1 | 2146 | 2079 | 66.87 | |||
| 3 | A1 | 1287 | 1247 | 1.53 | |||
| 4 | A1 | 853 | 827 | 170.26 | |||
| 5 | A1 | 601 | 582 | 20.08 | |||
| 6 | A2 | 168 | 163 | 0.00 | |||
| 7 | E | 3136 | 3038 | 12.03 | |||
| 7 | E | 3136 | 3038 | 12.03 | |||
| 8 | E | 2141 | 2074 | 152.52 | |||
| 8 | E | 2141 | 2074 | 152.52 | |||
| 9 | E | 1456 | 1411 | 1.36 | |||
| 9 | E | 1456 | 1411 | 1.36 | |||
| 10 | E | 897 | 869 | 5.78 | |||
| 10 | E | 897 | 869 | 5.78 | |||
| 11 | E | 852 | 826 | 78.65 | |||
| 11 | E | 852 | 826 | 78.65 | |||
| 12 | E | 488 | 472 | 16.52 | |||
| 12 | E | 488 | 472 | 16.52 |
| A | B | C |
|---|---|---|
| 1.76671 | 0.28262 | 0.28262 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.393 |
| C2 | 0.000 | 0.000 | -1.575 |
| H3 | 0.000 | 1.446 | 0.926 |
| H4 | -1.252 | -0.723 | 0.926 |
| H5 | 1.252 | -0.723 | 0.926 |
| H6 | 0.000 | -1.033 | -1.963 |
| H7 | -0.894 | 0.516 | -1.963 |
| H8 | 0.894 | 0.516 | -1.963 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9676 | 1.5409 | 1.5409 | 1.5409 | 2.5721 | 2.5721 | 2.5721 | C2 | 1.9676 | 2.8890 | 2.8890 | 2.8890 | 1.1032 | 1.1032 | 1.1032 | H3 | 1.5409 | 2.8890 | 2.5037 | 2.5037 | 3.8066 | 3.1642 | 3.1642 | H4 | 1.5409 | 2.8890 | 2.5037 | 2.5037 | 3.1642 | 3.1642 | 3.8066 | H5 | 1.5409 | 2.8890 | 2.5037 | 2.5037 | 3.1642 | 3.8066 | 3.1642 | H6 | 2.5721 | 1.1032 | 3.8066 | 3.1642 | 3.1642 | 1.7886 | 1.7886 | H7 | 2.5721 | 1.1032 | 3.1642 | 3.1642 | 3.8066 | 1.7886 | 1.7886 | H8 | 2.5721 | 1.1032 | 3.1642 | 3.8066 | 3.1642 | 1.7886 | 1.7886 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.596 | Ge1 | C2 | H7 | 110.596 | |
| Ge1 | C2 | H8 | 110.596 | C2 | Ge1 | H3 | 110.266 | |
| C2 | Ge1 | H4 | 110.266 | C2 | Ge1 | H5 | 110.266 | |
| H3 | Ge1 | H4 | 108.665 | H3 | Ge1 | H5 | 108.665 | |
| H4 | Ge1 | H5 | 108.665 | H6 | C2 | H7 | 108.323 | |
| H6 | C2 | H8 | 108.323 | H7 | C2 | H8 | 108.323 |