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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -417.981252 |
Energy at 298.15K | -417.985796 |
HF Energy | -417.401113 |
Nuclear repulsion energy | 65.605048 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 2463 | 2463 | ||||
2 | A1 | 1242 | 1242 | ||||
3 | A1 | 1140 | 1140 | ||||
4 | E | 2450 | 2450 | ||||
4 | E | 2449 | 2449 | ||||
5 | E | 1151 | 1151 | ||||
5 | E | 1151 | 1151 | ||||
6 | E | 838 | 838 | ||||
6 | E | 838 | 838 |
A | B | C |
---|---|---|
3.56938 | 0.57427 | 0.57427 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.383 |
O2 | 0.000 | 0.000 | -1.102 |
H3 | 0.000 | 1.250 | 1.022 |
H4 | -1.082 | -0.625 | 1.022 |
H5 | 1.082 | -0.625 | 1.022 |
P1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
P1 | 1.4855 | 1.4033 | 1.4033 | 1.4033 | O2 | 1.4855 | 2.4640 | 2.4640 | 2.4640 | H3 | 1.4033 | 2.4640 | 2.1648 | 2.1648 | H4 | 1.4033 | 2.4640 | 2.1648 | 2.1648 | H5 | 1.4033 | 2.4640 | 2.1648 | 2.1648 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 117.045 | O2 | P1 | H4 | 117.045 | |
O2 | P1 | H5 | 117.045 | H3 | P1 | H4 | 100.946 | |
H3 | P1 | H5 | 100.946 | H4 | P1 | H5 | 100.946 |