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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
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| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -2106.843987 |
| Energy at 298.15K | -2106.850278 |
| HF Energy | -2106.650207 |
| Nuclear repulsion energy | 118.544598 |
| 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 | 3084 | 2934 | 5.24 | |||
| 2 | A1 | 2153 | 2049 | 56.08 | |||
| 3 | A1 | 1377 | 1310 | 3.26 | |||
| 4 | A1 | 858 | 817 | 141.43 | |||
| 5 | A1 | 614 | 584 | 11.86 | |||
| 6 | A2 | 162 | 154 | 0.00 | |||
| 7 | E | 3171 | 3017 | 6.77 | |||
| 7 | E | 3171 | 3017 | 6.77 | |||
| 8 | E | 2159 | 2054 | 132.00 | |||
| 8 | E | 2159 | 2054 | 132.00 | |||
| 9 | E | 1569 | 1492 | 2.77 | |||
| 9 | E | 1569 | 1492 | 2.77 | |||
| 10 | E | 931 | 886 | 0.11 | |||
| 10 | E | 931 | 886 | 0.11 | |||
| 11 | E | 894 | 851 | 84.44 | |||
| 11 | E | 894 | 851 | 84.44 | |||
| 12 | E | 495 | 471 | 11.35 | |||
| 12 | E | 495 | 471 | 11.35 |
| A | B | C |
|---|---|---|
| 1.75082 | 0.27933 | 0.27933 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| Ge1 | 0.000 | 0.000 | 0.394 |
| C2 | 0.000 | 0.000 | -1.589 |
| H3 | 0.000 | 1.457 | 0.940 |
| H4 | -1.262 | -0.729 | 0.940 |
| H5 | 1.262 | -0.729 | 0.940 |
| H6 | 0.000 | -1.030 | -1.960 |
| H7 | -0.892 | 0.515 | -1.960 |
| H8 | 0.892 | 0.515 | -1.960 |
| Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | 1.9831 | 1.5564 | 1.5564 | 1.5564 | 2.5693 | 2.5693 | 2.5693 | C2 | 1.9831 | 2.9195 | 2.9195 | 2.9195 | 1.0948 | 1.0948 | 1.0948 | H3 | 1.5564 | 2.9195 | 2.5239 | 2.5239 | 3.8209 | 3.1774 | 3.1774 | H4 | 1.5564 | 2.9195 | 2.5239 | 2.5239 | 3.1774 | 3.1774 | 3.8209 | H5 | 1.5564 | 2.9195 | 2.5239 | 2.5239 | 3.1774 | 3.8209 | 3.1774 | H6 | 2.5693 | 1.0948 | 3.8209 | 3.1774 | 3.1774 | 1.7843 | 1.7843 | H7 | 2.5693 | 1.0948 | 3.1774 | 3.1774 | 3.8209 | 1.7843 | 1.7843 | H8 | 2.5693 | 1.0948 | 3.1774 | 3.8209 | 3.1774 | 1.7843 | 1.7843 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| Ge1 | C2 | H6 | 109.787 | Ge1 | C2 | H7 | 109.787 | |
| Ge1 | C2 | H8 | 109.787 | C2 | Ge1 | H3 | 110.568 | |
| C2 | Ge1 | H4 | 110.568 | C2 | Ge1 | H5 | 110.568 | |
| H3 | Ge1 | H4 | 108.352 | H3 | Ge1 | H5 | 108.352 | |
| H4 | Ge1 | H5 | 108.352 | H6 | C2 | H7 | 109.154 | |
| H6 | C2 | H8 | 109.154 | H7 | C2 | H8 | 109.154 |