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 | -47.188465 |
Energy at 298.15K | -47.190905 |
HF Energy | -47.015328 |
Nuclear repulsion energy | 16.094185 |
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 | 2998 | 2883 | ||||
2 | A1 | 1153 | 1109 | ||||
3 | A1 | 611 | 587 | ||||
4 | E | 3082 | 2963 | ||||
4 | E | 3082 | 2963 | ||||
5 | E | 1511 | 1453 | ||||
5 | E | 1511 | 1453 | ||||
6 | E | 490 | 471 | ||||
6 | E | 490 | 471 |
A | B | C |
---|---|---|
5.34059 | 0.73584 | 0.73584 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Li1 | 0.000 | 0.000 | -1.609 |
C2 | 0.000 | 0.000 | 0.399 |
H3 | 0.000 | 1.022 | 0.812 |
H4 | -0.885 | -0.511 | 0.812 |
H5 | 0.885 | -0.511 | 0.812 |
Li1 | C2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
Li1 | 2.0082 | 2.6283 | 2.6283 | 2.6283 | C2 | 2.0082 | 1.1022 | 1.1022 | 1.1022 | H3 | 2.6283 | 1.1022 | 1.7697 | 1.7697 | H4 | 2.6283 | 1.1022 | 1.7697 | 1.7697 | H5 | 2.6283 | 1.1022 | 1.7697 | 1.7697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Li1 | C2 | H3 | 112.028 | Li1 | C2 | H4 | 112.028 | |
Li1 | C2 | H5 | 112.028 | H3 | C2 | H4 | 106.798 | |
H3 | C2 | H5 | 106.798 | H4 | C2 | H5 | 106.798 |