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 | -415.311817 |
Energy at 298.15K | -415.316231 |
HF Energy | -415.080694 |
Nuclear repulsion energy | 61.720013 |
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 | 2185 | 2119 | ||||
2 | A1 | 1240 | 1202 | ||||
3 | A1 | 1061 | 1029 | ||||
4 | E | 2125 | 2061 | ||||
4 | E | 2125 | 2061 | ||||
5 | E | 1069 | 1037 | ||||
5 | E | 1069 | 1036 | ||||
6 | E | 825 | 800 | ||||
6 | E | 825 | 800 |
A | B | C |
---|---|---|
3.42731 | 0.49924 | 0.49924 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.415 |
O2 | 0.000 | 0.000 | -1.187 |
H3 | 0.000 | 1.275 | 1.091 |
H4 | -1.105 | -0.638 | 1.091 |
H5 | 1.105 | -0.638 | 1.091 |
P1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
P1 | 1.6020 | 1.4435 | 1.4435 | 1.4435 | O2 | 1.6020 | 2.6107 | 2.6107 | 2.6107 | H3 | 1.4435 | 2.6107 | 2.2092 | 2.2092 | H4 | 1.4435 | 2.6107 | 2.2092 | 2.2092 | H5 | 1.4435 | 2.6107 | 2.2092 | 2.2092 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 117.921 | O2 | P1 | H4 | 117.921 | |
O2 | P1 | H5 | 117.921 | H3 | P1 | H4 | 99.852 | |
H3 | P1 | H5 | 99.852 | H4 | P1 | H5 | 99.852 |