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 | -469.170035 |
Energy at 298.15K | -469.174161 |
HF Energy | -468.471385 |
Nuclear repulsion energy | 160.021837 |
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' | 4011 | 4011 | 0.00 | |||
2 | A' | 700 | 700 | 0.00 | |||
3 | A' | 600 | 600 | 0.00 | |||
4 | A" | 324 | 324 | 396.05 | |||
5 | A" | 287 | 287 | 13.31 | |||
6 | E' | 4009 | 4009 | 119.28 | |||
6 | E' | 4009 | 4009 | 119.28 | |||
7 | E' | 923 | 923 | 168.39 | |||
7 | E' | 923 | 923 | 168.39 | |||
8 | E' | 630 | 630 | 231.43 | |||
8 | E' | 630 | 630 | 231.43 | |||
9 | E' | 217 | 217 | 33.30 | |||
9 | E' | 217 | 217 | 33.30 | |||
10 | E" | 354 | 354 | 0.00 | |||
10 | E" | 354 | 354 | 0.00 |
A | B | C |
---|---|---|
0.21274 | 0.21274 | 0.10637 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.716 | 0.000 |
O3 | -1.486 | -0.858 | 0.000 |
O4 | 1.486 | -0.858 | 0.000 |
H5 | -0.798 | 2.242 | 0.000 |
H6 | -1.543 | -1.812 | 0.000 |
H7 | 2.340 | -0.430 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7164 | 1.7164 | 1.7164 | 2.3796 | 2.3796 | 2.3796 | O2 | 1.7164 | 2.9728 | 2.9728 | 0.9551 | 3.8506 | 3.1758 | O3 | 1.7164 | 2.9728 | 2.9728 | 3.1758 | 0.9551 | 3.8506 | O4 | 1.7164 | 2.9728 | 2.9728 | 3.8506 | 3.1758 | 0.9551 | H5 | 2.3796 | 0.9551 | 3.1758 | 3.8506 | 4.1216 | 4.1216 | H6 | 2.3796 | 3.8506 | 0.9551 | 3.1758 | 4.1216 | 4.1216 | H7 | 2.3796 | 3.1758 | 3.8506 | 0.9551 | 4.1216 | 4.1216 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 123.386 | Al1 | O3 | H6 | 123.386 | |
Al1 | O4 | H7 | 123.386 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |