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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 | -12.782014 |
Energy at 298.15K | -12.788239 |
HF Energy | -12.634337 |
Nuclear repulsion energy | 21.711638 |
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 | 2977 | 2906 | 26.48 | |||
2 | A1 | 2091 | 2041 | 104.07 | |||
3 | A1 | 1366 | 1333 | 16.16 | |||
4 | A1 | 861 | 841 | 206.32 | |||
5 | A1 | 583 | 569 | 24.19 | |||
6 | A2 | 127 | 124 | 0.00 | |||
7 | E | 3092 | 3018 | 23.14 | |||
7 | E | 3092 | 3018 | 23.14 | |||
8 | E | 2101 | 2051 | 281.48 | |||
8 | E | 2101 | 2051 | 281.48 | |||
9 | E | 1487 | 1451 | 6.47 | |||
9 | E | 1487 | 1451 | 6.47 | |||
10 | E | 918 | 896 | 0.79 | |||
10 | E | 918 | 896 | 0.79 | |||
11 | E | 889 | 867 | 114.11 | |||
11 | E | 889 | 867 | 114.11 | |||
12 | E | 492 | 480 | 25.00 | |||
12 | E | 492 | 480 | 25.00 |
A | B | C |
---|---|---|
1.75480 | 0.27939 | 0.27939 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Ge1 | 0.000 | 0.000 | 0.395 |
C2 | 0.000 | 0.000 | -1.586 |
H3 | 0.000 | 1.453 | 0.933 |
H4 | -1.258 | -0.727 | 0.933 |
H5 | 1.258 | -0.727 | 0.933 |
H6 | 0.000 | -1.032 | -1.971 |
H7 | -0.894 | 0.516 | -1.971 |
H8 | 0.894 | 0.516 | -1.971 |
Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ge1 | 1.9803 | 1.5496 | 1.5496 | 1.5496 | 2.5815 | 2.5815 | 2.5815 | C2 | 1.9803 | 2.9077 | 2.9077 | 2.9077 | 1.1020 | 1.1020 | 1.1020 | H3 | 1.5496 | 2.9077 | 2.5170 | 2.5170 | 3.8227 | 3.1800 | 3.1800 | H4 | 1.5496 | 2.9077 | 2.5170 | 2.5170 | 3.1800 | 3.1800 | 3.8227 | H5 | 1.5496 | 2.9077 | 2.5170 | 2.5170 | 3.1800 | 3.8227 | 3.1800 | H6 | 2.5815 | 1.1020 | 3.8227 | 3.1800 | 3.1800 | 1.7880 | 1.7880 | H7 | 2.5815 | 1.1020 | 3.1800 | 3.1800 | 3.8227 | 1.7880 | 1.7880 | H8 | 2.5815 | 1.1020 | 3.1800 | 3.8227 | 3.1800 | 1.7880 | 1.7880 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ge1 | C2 | H6 | 110.492 | Ge1 | C2 | H7 | 110.492 | |
Ge1 | C2 | H8 | 110.492 | C2 | Ge1 | H3 | 110.325 | |
C2 | Ge1 | H4 | 110.325 | C2 | Ge1 | H5 | 110.325 | |
H3 | Ge1 | H4 | 108.604 | H3 | Ge1 | H5 | 108.604 | |
H4 | Ge1 | H5 | 108.604 | H6 | C2 | H7 | 108.432 | |
H6 | C2 | H8 | 108.432 | H7 | C2 | H8 | 108.432 |