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 | -469.357707 |
Energy at 298.15K | -469.361872 |
HF Energy | -468.554700 |
Nuclear repulsion energy | 161.646942 |
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' | 3959 | 3767 | 0.00 | |||
2 | A' | 709 | 674 | 0.00 | |||
3 | A' | 632 | 602 | 0.00 | |||
4 | A" | 317 | 302 | 396.08 | |||
5 | A" | 288 | 274 | 0.86 | |||
6 | E' | 3958 | 3766 | 134.24 | |||
6 | E' | 3958 | 3766 | 134.24 | |||
7 | E' | 937 | 891 | 161.08 | |||
7 | E' | 937 | 891 | 161.08 | |||
8 | E' | 650 | 618 | 221.91 | |||
8 | E' | 650 | 618 | 221.91 | |||
9 | E' | 225 | 214 | 31.65 | |||
9 | E' | 225 | 214 | 31.65 | |||
10 | E" | 354 | 336 | 0.00 | |||
10 | E" | 354 | 336 | 0.00 |
A | B | C |
---|---|---|
0.21749 | 0.21749 | 0.10874 |
Point Group is C3h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
Al1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 1.698 | 0.000 |
O3 | -1.471 | -0.849 | 0.000 |
O4 | 1.471 | -0.849 | 0.000 |
H5 | -0.811 | 2.203 | 0.000 |
H6 | -1.503 | -1.804 | 0.000 |
H7 | 2.314 | -0.399 | 0.000 |
Al1 | O2 | O3 | O4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
Al1 | 1.6980 | 1.6980 | 1.6980 | 2.3479 | 2.3479 | 2.3479 | O2 | 1.6980 | 2.9411 | 2.9411 | 0.9557 | 3.8109 | 3.1228 | O3 | 1.6980 | 2.9411 | 2.9411 | 3.1227 | 0.9557 | 3.8109 | O4 | 1.6980 | 2.9411 | 2.9411 | 3.8109 | 3.1227 | 0.9557 | H5 | 2.3479 | 0.9557 | 3.1227 | 3.8109 | 4.0667 | 4.0667 | H6 | 2.3479 | 3.8109 | 0.9557 | 3.1227 | 4.0667 | 4.0667 | H7 | 2.3479 | 3.1228 | 3.8109 | 0.9557 | 4.0667 | 4.0667 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Al1 | O2 | H5 | 121.919 | Al1 | O3 | H6 | 121.919 | |
Al1 | O4 | H7 | 121.919 | O2 | Al1 | O3 | 120.000 | |
O2 | Al1 | O4 | 120.000 | O3 | Al1 | O4 | 120.000 |