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 | -2114.842590 |
Energy at 298.15K | -2114.848908 |
HF Energy | -2114.591424 |
Nuclear repulsion energy | 120.094429 |
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 | 3123 | 2943 | 3.91 | |||
2 | A1 | 2086 | 1965 | 59.73 | |||
3 | A1 | 1359 | 1281 | 3.19 | |||
4 | A1 | 854 | 805 | 136.57 | |||
5 | A1 | 643 | 606 | 17.81 | |||
6 | A2 | 180 | 169 | 0.00 | |||
7 | E | 3224 | 3038 | 4.64 | |||
7 | E | 3224 | 3038 | 4.64 | |||
8 | E | 2102 | 1981 | 133.97 | |||
8 | E | 2102 | 1981 | 133.97 | |||
9 | E | 1537 | 1448 | 2.48 | |||
9 | E | 1537 | 1448 | 2.48 | |||
10 | E | 930 | 876 | 0.15 | |||
10 | E | 930 | 876 | 0.15 | |||
11 | E | 886 | 835 | 84.83 | |||
11 | E | 886 | 835 | 84.83 | |||
12 | E | 498 | 470 | 14.80 | |||
12 | E | 498 | 470 | 14.80 |
A | B | C |
---|---|---|
1.77217 | 0.28913 | 0.28913 |
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 | -1.556 |
H3 | 0.000 | 1.449 | 0.936 |
H4 | -1.255 | -0.725 | 0.936 |
H5 | 1.255 | -0.725 | 0.936 |
H6 | 0.000 | -1.023 | -1.937 |
H7 | -0.886 | 0.511 | -1.937 |
H8 | 0.886 | 0.511 | -1.937 |
Ge1 | C2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
Ge1 | 1.9418 | 1.5501 | 1.5501 | 1.5501 | 2.5383 | 2.5383 | 2.5383 | C2 | 1.9418 | 2.8829 | 2.8829 | 2.8829 | 1.0917 | 1.0917 | 1.0917 | H3 | 1.5501 | 2.8829 | 2.5098 | 2.5098 | 3.7905 | 3.1497 | 3.1497 | H4 | 1.5501 | 2.8829 | 2.5098 | 2.5098 | 3.1497 | 3.1497 | 3.7905 | H5 | 1.5501 | 2.8829 | 2.5098 | 2.5098 | 3.1497 | 3.7905 | 3.1497 | H6 | 2.5383 | 1.0917 | 3.7905 | 3.1497 | 3.1497 | 1.7718 | 1.7718 | H7 | 2.5383 | 1.0917 | 3.1497 | 3.1497 | 3.7905 | 1.7718 | 1.7719 | H8 | 2.5383 | 1.0917 | 3.1497 | 3.7905 | 3.1497 | 1.7718 | 1.7719 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Ge1 | C2 | H6 | 110.437 | Ge1 | C2 | H7 | 110.437 | |
Ge1 | C2 | H8 | 110.437 | C2 | Ge1 | H3 | 110.801 | |
C2 | Ge1 | H4 | 110.801 | C2 | Ge1 | H5 | 110.801 | |
H3 | Ge1 | H4 | 108.109 | H3 | Ge1 | H5 | 108.109 | |
H4 | Ge1 | H5 | 108.109 | H6 | C2 | H7 | 108.488 | |
H6 | C2 | H8 | 108.488 | H7 | C2 | H8 | 108.488 |