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 | -47.213222 |
Energy at 298.15K | -47.215559 |
HF Energy | -47.020669 |
Nuclear repulsion energy | 15.962067 |
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 | 2975 | 2876 | ||||
2 | A1 | 1090 | 1054 | ||||
3 | A1 | 603 | 583 | ||||
4 | E | 3056 | 2955 | ||||
4 | E | 3056 | 2955 | ||||
5 | E | 1443 | 1395 | ||||
5 | E | 1442 | 1394 | ||||
6 | E | 430 | 416 | ||||
6 | E | 430 | 416 |
A | B | C |
---|---|---|
5.28757 | 0.72670 | 0.72670 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.620 |
C2 | 0.000 | 0.000 | 0.396 |
H3 | 0.000 | 1.027 | 0.828 |
H4 | -0.889 | -0.513 | 0.828 |
H5 | 0.889 | -0.513 | 0.828 |
Li1 | C2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Li1 | 2.0162 | 2.6546 | 2.6546 | 2.6546 | C2 | 2.0162 | 1.1139 | 1.1139 | 1.1139 | H3 | 2.6546 | 1.1139 | 1.7786 | 1.7786 | H4 | 2.6546 | 1.1139 | 1.7786 | 1.7786 | H5 | 2.6546 | 1.1139 | 1.7786 | 1.7786 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | C2 | H3 | 112.802 | Li1 | C2 | H4 | 112.802 | |
Li1 | C2 | H5 | 112.802 | H3 | C2 | H4 | 105.944 | |
H3 | C2 | H5 | 105.944 | H4 | C2 | H5 | 105.944 |