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 | -469.058141 |
Energy at 298.15K | -469.062374 |
HF Energy | -468.426612 |
Nuclear repulsion energy | 158.951865 |
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' | 3926 | 3740 | 0.00 | |||
2 | A' | 714 | 680 | 0.00 | |||
3 | A' | 649 | 618 | 0.00 | |||
4 | A" | 314 | 299 | 416.99 | |||
5 | A" | 291 | 277 | 3.36 | |||
6 | E' | 3925 | 3738 | 129.36 | |||
6 | E' | 3925 | 3738 | 129.36 | |||
7 | E' | 935 | 890 | 119.15 | |||
7 | E' | 935 | 890 | 119.15 | |||
8 | E' | 698 | 665 | 202.47 | |||
8 | E' | 698 | 665 | 202.47 | |||
9 | E' | 229 | 218 | 30.68 | |||
9 | E' | 229 | 218 | 30.68 | |||
10 | E" | 350 | 334 | 0.00 | |||
10 | E" | 350 | 334 | 0.00 |
A | B | C |
---|---|---|
0.21004 | 0.21004 | 0.10502 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.731 | 0.000 |
O3 | -1.499 | -0.866 | 0.000 |
O4 | 1.499 | -0.866 | 0.000 |
H5 | -0.849 | 2.189 | 0.000 |
H6 | -1.471 | -1.829 | 0.000 |
H7 | 2.320 | -0.359 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7315 | 1.7315 | 1.7315 | 2.3475 | 2.3475 | 2.3475 | O2 | 1.7315 | 2.9990 | 2.9990 | 0.9641 | 3.8528 | 3.1230 | O3 | 1.7315 | 2.9990 | 2.9990 | 3.1230 | 0.9641 | 3.8528 | O4 | 1.7315 | 2.9990 | 2.9990 | 3.8528 | 3.1230 | 0.9641 | H5 | 2.3475 | 0.9641 | 3.1230 | 3.8528 | 4.0660 | 4.0660 | H6 | 2.3475 | 3.8528 | 0.9641 | 3.1230 | 4.0660 | 4.0660 | H7 | 2.3475 | 3.1230 | 3.8528 | 0.9641 | 4.0660 | 4.0660 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 118.310 | Al1 | O3 | H6 | 118.310 | |
Al1 | O4 | H7 | 118.310 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |