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 | -466.246081 |
Energy at 298.15K | -466.249957 |
HF Energy | -465.852623 |
Nuclear repulsion energy | 161.110348 |
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' | 3758 | 3643 | 0.00 | |||
2 | A' | 781 | 757 | 0.00 | |||
3 | A' | 509 | 494 | 0.00 | |||
4 | A" | 314 | 304 | 585.24 | |||
5 | A" | 250 | 242 | 173.47 | |||
6 | E' | 3760 | 3644 | 53.39 | |||
6 | E' | 3760 | 3644 | 53.39 | |||
7 | E' | 1039 | 1007 | 92.71 | |||
7 | E' | 1039 | 1007 | 92.71 | |||
8 | E' | 527 | 511 | 337.12 | |||
8 | E' | 527 | 511 | 337.12 | |||
9 | E' | 280 | 271 | 45.96 | |||
9 | E' | 280 | 271 | 45.96 | |||
10 | E" | 263 | 255 | 0.00 | |||
10 | E" | 263 | 255 | 0.00 |
A | B | C |
---|---|---|
0.21633 | 0.21633 | 0.10816 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.693 | 0.000 |
O3 | -1.466 | -0.846 | 0.000 |
O4 | 1.466 | -0.846 | 0.000 |
H5 | -0.708 | 2.362 | 0.000 |
H6 | -1.692 | -1.794 | 0.000 |
H7 | 2.399 | -0.568 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.6926 | 1.6926 | 1.6926 | 2.4656 | 2.4656 | 2.4656 | O2 | 1.6926 | 2.9317 | 2.9317 | 0.9741 | 3.8752 | 3.2965 | O3 | 1.6926 | 2.9317 | 2.9317 | 3.2965 | 0.9741 | 3.8752 | O4 | 1.6926 | 2.9317 | 2.9317 | 3.8752 | 3.2965 | 0.9741 | H5 | 2.4656 | 0.9741 | 3.2965 | 3.8752 | 4.2706 | 4.2706 | H6 | 2.4656 | 3.8752 | 0.9741 | 3.2965 | 4.2706 | 4.2706 | H7 | 2.4656 | 3.2965 | 3.8752 | 0.9741 | 4.2706 | 4.2706 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 133.399 | Al1 | O3 | H6 | 133.399 | |
Al1 | O4 | H7 | 133.399 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |