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 | -469.165146 |
Energy at 298.15K | -469.169333 |
HF Energy | -468.494901 |
Nuclear repulsion energy | 161.221364 |
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' | 4003 | 3803 | 0.00 | |||
2 | A' | 705 | 670 | 0.00 | |||
3 | A' | 630 | 599 | 0.00 | |||
4 | A" | 328 | 312 | 485.62 | |||
5 | A" | 285 | 271 | 13.50 | |||
6 | E' | 4001 | 3802 | 120.23 | |||
6 | E' | 4001 | 3802 | 120.23 | |||
7 | E' | 952 | 905 | 164.04 | |||
7 | E' | 952 | 905 | 164.04 | |||
8 | E' | 646 | 614 | 234.87 | |||
8 | E' | 646 | 614 | 234.87 | |||
9 | E' | 229 | 217 | 37.78 | |||
9 | E' | 229 | 217 | 37.78 | |||
10 | E" | 350 | 333 | 0.00 | |||
10 | E" | 350 | 333 | 0.00 |
A | B | C |
---|---|---|
0.21624 | 0.21624 | 0.10812 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.704 | 0.000 |
O3 | -1.476 | -0.852 | 0.000 |
O4 | 1.476 | -0.852 | 0.000 |
H5 | -0.819 | 2.196 | 0.000 |
H6 | -1.493 | -1.807 | 0.000 |
H7 | 2.311 | -0.389 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7039 | 1.7039 | 1.7039 | 2.3436 | 2.3436 | 2.3436 | O2 | 1.7039 | 2.9512 | 2.9512 | 0.9551 | 3.8149 | 3.1180 | O3 | 1.7039 | 2.9512 | 2.9512 | 3.1180 | 0.9551 | 3.8149 | O4 | 1.7039 | 2.9512 | 2.9512 | 3.8149 | 3.1180 | 0.9551 | H5 | 2.3436 | 0.9551 | 3.1180 | 3.8149 | 4.0592 | 4.0592 | H6 | 2.3436 | 3.8149 | 0.9551 | 3.1180 | 4.0592 | 4.0592 | H7 | 2.3436 | 3.1180 | 3.8149 | 0.9551 | 4.0592 | 4.0592 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 121.014 | Al1 | O3 | H6 | 121.014 | |
Al1 | O4 | H7 | 121.014 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |