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 | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -468.706574 |
Energy at 298.15K | -468.710447 |
HF Energy | -468.310043 |
Nuclear repulsion energy | 160.201256 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 4039 | 4039 | 0.00 | |||
2 | A' | 744 | 744 | 0.00 | |||
3 | A' | 401 | 401 | 0.00 | |||
4 | A" | 416 | 416 | 990.17 | |||
5 | A" | 297 | 297 | 0.94 | |||
6 | E' | 4038 | 4038 | 143.98 | |||
6 | E' | 4038 | 4038 | 143.98 | |||
7 | E' | 989 | 989 | 160.71 | |||
7 | E' | 989 | 989 | 160.71 | |||
8 | E' | 411 | 411 | 381.99 | |||
8 | E' | 411 | 411 | 381.99 | |||
9 | E' | 252 | 252 | 86.21 | |||
9 | E' | 252 | 252 | 86.21 | |||
10 | E" | 359 | 359 | 0.00 | |||
10 | E" | 359 | 359 | 0.00 |
A | B | C |
---|---|---|
0.21264 | 0.21264 | 0.10632 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.701 | 0.000 |
O3 | -1.473 | -0.851 | 0.000 |
O4 | 1.473 | -0.851 | 0.000 |
H5 | -0.529 | 2.495 | 0.000 |
H6 | -1.897 | -1.706 | 0.000 |
H7 | 2.425 | -0.790 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7013 | 1.7013 | 1.7013 | 2.5507 | 2.5507 | 2.5507 | O2 | 1.7013 | 2.9467 | 2.9467 | 0.9540 | 3.8992 | 3.4767 | O3 | 1.7013 | 2.9467 | 2.9467 | 3.4767 | 0.9540 | 3.8992 | O4 | 1.7013 | 2.9467 | 2.9467 | 3.8992 | 3.4767 | 0.9540 | H5 | 2.5507 | 0.9540 | 3.4767 | 3.8992 | 4.4180 | 4.4180 | H6 | 2.5507 | 3.8992 | 0.9540 | 3.4767 | 4.4180 | 4.4180 | H7 | 2.5507 | 3.4767 | 3.8992 | 0.9540 | 4.4180 | 4.4180 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 146.339 | Al1 | O3 | H6 | 146.339 | |
Al1 | O4 | H7 | 146.339 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |