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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3H | 1A' |
hartrees | |
---|---|
Energy at 0K | -469.174847 |
Energy at 298.15K | -469.179081 |
HF Energy | -468.495541 |
Nuclear repulsion energy | 161.603739 |
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' | 4022 | 4022 | 0.00 | |||
2 | A' | 712 | 712 | 0.00 | |||
3 | A' | 636 | 636 | 0.00 | |||
4 | A" | 340 | 340 | 505.79 | |||
5 | A" | 287 | 287 | 8.71 | |||
6 | E' | 4021 | 4021 | 100.08 | |||
6 | E' | 4021 | 4021 | 100.08 | |||
7 | E' | 960 | 960 | 172.35 | |||
7 | E' | 960 | 960 | 172.35 | |||
8 | E' | 650 | 650 | 242.90 | |||
8 | E' | 650 | 650 | 242.90 | |||
9 | E' | 230 | 230 | 38.57 | |||
9 | E' | 230 | 230 | 38.57 | |||
10 | E" | 357 | 357 | 0.00 | |||
10 | E" | 357 | 357 | 0.00 |
A | B | C |
---|---|---|
0.21726 | 0.21726 | 0.10863 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.699 | 0.000 |
O3 | -1.471 | -0.850 | 0.000 |
O4 | 1.471 | -0.850 | 0.000 |
H5 | -0.809 | 2.204 | 0.000 |
H6 | -1.504 | -1.802 | 0.000 |
H7 | 2.313 | -0.402 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.6991 | 1.6991 | 1.6991 | 2.3472 | 2.3472 | 2.3472 | O2 | 1.6991 | 2.9429 | 2.9429 | 0.9530 | 3.8104 | 3.1242 | O3 | 1.6991 | 2.9429 | 2.9429 | 3.1242 | 0.9530 | 3.8104 | O4 | 1.6991 | 2.9429 | 2.9429 | 3.8104 | 3.1242 | 0.9530 | H5 | 2.3472 | 0.9530 | 3.1242 | 3.8104 | 4.0654 | 4.0654 | H6 | 2.3472 | 3.8104 | 0.9530 | 3.1242 | 4.0654 | 4.0654 | H7 | 2.3472 | 3.1242 | 3.8104 | 0.9530 | 4.0654 | 4.0654 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 121.958 | Al1 | O3 | H6 | 121.958 | |
Al1 | O4 | H7 | 121.958 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |