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 | -417.717687 |
Energy at 298.15K | -417.722107 |
HF Energy | -417.336152 |
Nuclear repulsion energy | 63.761093 |
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 | 2474 | 2417 | ||||
2 | A1 | 1299 | 1269 | ||||
3 | A1 | 1150 | 1123 | ||||
4 | E | 2456 | 2399 | ||||
4 | E | 2456 | 2399 | ||||
5 | E | 1128 | 1102 | ||||
5 | E | 1128 | 1102 | ||||
6 | E | 873 | 853 | ||||
6 | E | 873 | 853 |
A | B | C |
---|---|---|
3.43607 | 0.53988 | 0.53988 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.399 |
O2 | 0.000 | 0.000 | -1.138 |
H3 | 0.000 | 1.274 | 1.042 |
H4 | -1.103 | -0.637 | 1.042 |
H5 | 1.103 | -0.637 | 1.042 |
P1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
P1 | 1.5366 | 1.4271 | 1.4271 | 1.4271 | O2 | 1.5366 | 2.5249 | 2.5249 | 2.5249 | H3 | 1.4271 | 2.5249 | 2.2064 | 2.2064 | H4 | 1.4271 | 2.5249 | 2.2064 | 2.2064 | H5 | 1.4271 | 2.5249 | 2.2064 | 2.2064 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 116.799 | O2 | P1 | H4 | 116.799 | |
O2 | P1 | H5 | 116.799 | H3 | P1 | H4 | 101.250 | |
H3 | P1 | H5 | 101.250 | H4 | P1 | H5 | 101.250 |