![]() |
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 | -2106.858519 |
Energy at 298.15K | -2106.864806 |
HF Energy | -2106.650188 |
Nuclear repulsion energy | 118.420782 |
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 | 3086 | 2872 | 7.99 | |||
2 | A1 | 2139 | 1991 | 57.99 | |||
3 | A1 | 1391 | 1294 | 3.94 | |||
4 | A1 | 857 | 797 | 143.84 | |||
5 | A1 | 615 | 572 | 12.03 | |||
6 | A2 | 157 | 146 | 0.00 | |||
7 | E | 3166 | 2946 | 8.86 | |||
7 | E | 3166 | 2946 | 8.86 | |||
8 | E | 2141 | 1992 | 135.14 | |||
8 | E | 2141 | 1992 | 135.14 | |||
9 | E | 1571 | 1462 | 3.08 | |||
9 | E | 1571 | 1462 | 3.08 | |||
10 | E | 929 | 865 | 2.12 | |||
10 | E | 929 | 865 | 2.12 | |||
11 | E | 894 | 832 | 84.13 | |||
11 | E | 894 | 832 | 84.13 | |||
12 | E | 498 | 464 | 12.38 | |||
12 | E | 498 | 464 | 12.38 |
A | B | C |
---|---|---|
1.74704 | 0.27882 | 0.27882 |
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 | -1.590 |
H3 | 0.000 | 1.460 | 0.941 |
H4 | -1.265 | -0.730 | 0.941 |
H5 | 1.265 | -0.730 | 0.941 |
H6 | 0.000 | -1.029 | -1.963 |
H7 | -0.891 | 0.514 | -1.963 |
H8 | 0.891 | 0.514 | -1.963 |
Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ge1 | 1.9844 | 1.5594 | 1.5594 | 1.5594 | 2.5721 | 2.5721 | 2.5721 | C2 | 1.9844 | 2.9225 | 2.9225 | 2.9225 | 1.0945 | 1.0945 | 1.0945 | H3 | 1.5594 | 2.9225 | 2.5294 | 2.5294 | 3.8251 | 3.1818 | 3.1818 | H4 | 1.5594 | 2.9225 | 2.5294 | 2.5294 | 3.1818 | 3.1818 | 3.8251 | H5 | 1.5594 | 2.9225 | 2.5294 | 2.5294 | 3.1818 | 3.8251 | 3.1818 | H6 | 2.5721 | 1.0945 | 3.8251 | 3.1818 | 3.1818 | 1.7822 | 1.7822 | H7 | 2.5721 | 1.0945 | 3.1818 | 3.1818 | 3.8251 | 1.7822 | 1.7822 | H8 | 2.5721 | 1.0945 | 3.1818 | 3.8251 | 3.1818 | 1.7822 | 1.7822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ge1 | C2 | H6 | 109.918 | Ge1 | C2 | H7 | 109.918 | |
Ge1 | C2 | H8 | 109.918 | C2 | Ge1 | H3 | 110.534 | |
C2 | Ge1 | H4 | 110.534 | C2 | Ge1 | H5 | 110.534 | |
H3 | Ge1 | H4 | 108.387 | H3 | Ge1 | H5 | 108.387 | |
H4 | Ge1 | H5 | 108.387 | H6 | C2 | H7 | 109.021 | |
H6 | C2 | H8 | 109.021 | H7 | C2 | H8 | 109.021 |