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 | -469.249946 |
Energy at 298.15K | -469.254250 |
HF Energy | -468.548047 |
Nuclear repulsion energy | 163.377179 |
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' | 4149 | 4149 | 0.00 | |||
2 | A' | 736 | 736 | 0.00 | |||
3 | A' | 634 | 634 | 0.00 | |||
4 | A" | 352 | 352 | 455.31 | |||
5 | A" | 296 | 296 | 0.30 | |||
6 | E' | 4146 | 4146 | 153.22 | |||
6 | E' | 4146 | 4146 | 153.22 | |||
7 | E' | 978 | 978 | 186.00 | |||
7 | E' | 978 | 978 | 186.00 | |||
8 | E' | 642 | 642 | 244.01 | |||
8 | E' | 642 | 642 | 244.01 | |||
9 | E' | 232 | 232 | 34.25 | |||
9 | E' | 232 | 232 | 34.25 | |||
10 | E" | 369 | 369 | 0.00 | |||
10 | E" | 369 | 369 | 0.00 |
A | B | C |
---|---|---|
0.22204 | 0.22204 | 0.11102 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.679 | 0.000 |
O3 | -1.454 | -0.839 | 0.000 |
O4 | 1.454 | -0.839 | 0.000 |
H5 | -0.776 | 2.214 | 0.000 |
H6 | -1.530 | -1.780 | 0.000 |
H7 | 2.306 | -0.435 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.6785 | 1.6785 | 1.6785 | 2.3466 | 2.3466 | 2.3466 | O2 | 1.6785 | 2.9073 | 2.9073 | 0.9433 | 3.7812 | 3.1279 | O3 | 1.6785 | 2.9073 | 2.9073 | 3.1279 | 0.9433 | 3.7812 | O4 | 1.6785 | 2.9073 | 2.9073 | 3.7812 | 3.1279 | 0.9433 | H5 | 2.3466 | 0.9433 | 3.1279 | 3.7812 | 4.0644 | 4.0644 | H6 | 2.3466 | 3.7812 | 0.9433 | 3.1279 | 4.0644 | 4.0644 | H7 | 2.3466 | 3.1279 | 3.7812 | 0.9433 | 4.0644 | 4.0644 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 124.620 | Al1 | O3 | H6 | 124.620 | |
Al1 | O4 | H7 | 124.620 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |