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 | -469.616864 |
Energy at 298.15K | -469.621192 |
HF Energy | -468.569726 |
Nuclear repulsion energy | 163.478612 |
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' | 4000 | 3825 | 0.00 | |||
2 | A' | 744 | 711 | 0.00 | |||
3 | A' | 581 | 555 | 0.00 | |||
4 | A" | 372 | 356 | 294.16 | |||
5 | A" | 326 | 312 | 108.56 | |||
6 | E' | 4000 | 3826 | 152.51 | |||
6 | E' | 4000 | 3826 | 152.51 | |||
7 | E' | 984 | 941 | 180.74 | |||
7 | E' | 984 | 941 | 180.74 | |||
8 | E' | 573 | 548 | 221.66 | |||
8 | E' | 573 | 548 | 221.66 | |||
9 | E' | 248 | 237 | 38.14 | |||
9 | E' | 248 | 237 | 38.14 | |||
10 | E" | 387 | 370 | 0.00 | |||
10 | E" | 387 | 370 | 0.00 |
A | B | C |
---|---|---|
0.22258 | 0.22258 | 0.11129 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.674 | 0.000 |
O3 | -1.450 | -0.837 | 0.000 |
O4 | 1.450 | -0.837 | 0.000 |
H5 | -0.758 | 2.249 | 0.000 |
H6 | -1.568 | -1.781 | 0.000 |
H7 | 2.326 | -0.468 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.6739 | 1.6739 | 1.6739 | 2.3729 | 2.3729 | 2.3729 | O2 | 1.6739 | 2.8992 | 2.8992 | 0.9512 | 3.7939 | 3.1621 | O3 | 1.6739 | 2.8992 | 2.8992 | 3.1621 | 0.9512 | 3.7939 | O4 | 1.6739 | 2.8992 | 2.8992 | 3.7939 | 3.1621 | 0.9512 | H5 | 2.3729 | 0.9512 | 3.1621 | 3.7939 | 4.1100 | 4.1100 | H6 | 2.3729 | 3.7939 | 0.9512 | 3.1621 | 4.1100 | 4.1100 | H7 | 2.3729 | 3.1621 | 3.7939 | 0.9512 | 4.1100 | 4.1100 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 127.172 | Al1 | O3 | H6 | 127.172 | |
Al1 | O4 | H7 | 127.172 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |