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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 | -2114.903815 |
| Energy at 298.15K | -2114.910173 |
| HF Energy | -2114.612832 |
| Nuclear repulsion energy | 120.807310 |
| 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 | 3150 | 2943 | 4.53 | |||
| 2 | A1 | 2310 | 2159 | 60.36 | |||
| 3 | A1 | 1337 | 1249 | 2.19 | |||
| 4 | A1 | 874 | 817 | 154.40 | |||
| 5 | A1 | 642 | 600 | 17.61 | |||
| 6 | A2 | 195 | 182 | 0.00 | |||
| 7 | E | 3260 | 3046 | 5.74 | |||
| 7 | E | 3260 | 3046 | 5.74 | |||
| 8 | E | 2318 | 2166 | 138.32 | |||
| 8 | E | 2318 | 2166 | 138.32 | |||
| 9 | E | 1530 | 1429 | 1.43 | |||
| 9 | E | 1530 | 1429 | 1.43 | |||
| 10 | E | 940 | 878 | 8.44 | |||
| 10 | E | 940 | 878 | 8.44 | |||
| 11 | E | 879 | 821 | 80.13 | |||
| 11 | E | 879 | 821 | 80.13 | |||
| 12 | E | 498 | 465 | 13.35 | |||
| 12 | E | 498 | 465 | 13.35 |
| A | B | C |
|---|---|---|
| 1.80968 | 0.29081 | 0.29081 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.386 |
| C2 | 0.000 | 0.000 | -1.554 |
| H3 | 0.000 | 1.429 | 0.924 |
| H4 | -1.238 | -0.715 | 0.924 |
| H5 | 1.238 | -0.715 | 0.924 |
| H6 | 0.000 | -1.019 | -1.930 |
| H7 | -0.883 | 0.510 | -1.930 |
| H8 | 0.883 | 0.510 | -1.930 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9397 | 1.5269 | 1.5269 | 1.5269 | 2.5300 | 2.5300 | 2.5300 | C2 | 1.9397 | 2.8602 | 2.8602 | 2.8602 | 1.0864 | 1.0864 | 1.0864 | H3 | 1.5269 | 2.8602 | 2.4752 | 2.4752 | 3.7600 | 3.1253 | 3.1253 | H4 | 1.5269 | 2.8602 | 2.4752 | 2.4752 | 3.1253 | 3.1253 | 3.7600 | H5 | 1.5269 | 2.8602 | 2.4752 | 2.4752 | 3.1253 | 3.7600 | 3.1253 | H6 | 2.5300 | 1.0864 | 3.7600 | 3.1253 | 3.1253 | 1.7654 | 1.7654 | H7 | 2.5300 | 1.0864 | 3.1253 | 3.1253 | 3.7600 | 1.7654 | 1.7654 | H8 | 2.5300 | 1.0864 | 3.1253 | 3.7600 | 3.1253 | 1.7654 | 1.7654 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 110.249 | Ge1 | C2 | H7 | 110.249 | |
| Ge1 | C2 | H8 | 110.249 | C2 | Ge1 | H3 | 110.630 | |
| C2 | Ge1 | H4 | 110.630 | C2 | Ge1 | H5 | 110.630 | |
| H3 | Ge1 | H4 | 108.288 | H3 | Ge1 | H5 | 108.288 | |
| H4 | Ge1 | H5 | 108.288 | H6 | C2 | H7 | 108.682 | |
| H6 | C2 | H8 | 108.682 | H7 | C2 | H8 | 108.682 |