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 | -469.162647 |
Energy at 298.15K | -469.166895 |
HF Energy | -468.470333 |
Nuclear repulsion energy | 159.408937 |
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' | 3945 | 3945 | 0.00 | |||
2 | A' | 703 | 703 | 0.00 | |||
3 | A' | 642 | 642 | 0.00 | |||
4 | A" | 337 | 337 | 387.84 | |||
5 | A" | 288 | 288 | 2.34 | |||
6 | E' | 3944 | 3944 | 103.35 | |||
6 | E' | 3944 | 3944 | 103.35 | |||
7 | E' | 913 | 913 | 165.40 | |||
7 | E' | 913 | 913 | 165.40 | |||
8 | E' | 680 | 680 | 216.14 | |||
8 | E' | 680 | 680 | 216.14 | |||
9 | E' | 221 | 221 | 31.87 | |||
9 | E' | 221 | 221 | 31.87 | |||
10 | E" | 366 | 366 | 0.00 | |||
10 | E" | 366 | 366 | 0.00 |
A | B | C |
---|---|---|
0.21116 | 0.21116 | 0.10558 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.724 | 0.000 |
O3 | -1.493 | -0.862 | 0.000 |
O4 | 1.493 | -0.862 | 0.000 |
H5 | -0.817 | 2.228 | 0.000 |
H6 | -1.521 | -1.821 | 0.000 |
H7 | 2.338 | -0.407 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.7241 | 1.7241 | 1.7241 | 2.3729 | 2.3729 | 2.3729 | O2 | 1.7241 | 2.9863 | 2.9863 | 0.9595 | 3.8579 | 3.1632 | O3 | 1.7241 | 2.9863 | 2.9863 | 3.1632 | 0.9595 | 3.8579 | O4 | 1.7241 | 2.9863 | 2.9863 | 3.8579 | 3.1632 | 0.9595 | H5 | 2.3729 | 0.9595 | 3.1632 | 3.8579 | 4.1100 | 4.1100 | H6 | 2.3729 | 3.8579 | 0.9595 | 3.1632 | 4.1100 | 4.1100 | H7 | 2.3729 | 3.1632 | 3.8579 | 0.9595 | 4.1100 | 4.1100 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 121.673 | Al1 | O3 | H6 | 121.673 | |
Al1 | O4 | H7 | 121.673 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |