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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -417.842771 |
Energy at 298.15K | -417.847229 |
HF Energy | -417.391180 |
Nuclear repulsion energy | 65.255505 |
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 | 2445 | 2364 | ||||
2 | A1 | 1241 | 1199 | ||||
3 | A1 | 1145 | 1107 | ||||
4 | E | 2435 | 2354 | ||||
4 | E | 2435 | 2354 | ||||
5 | E | 1135 | 1098 | ||||
5 | E | 1135 | 1097 | ||||
6 | E | 839 | 811 | ||||
6 | E | 838 | 810 |
A | B | C |
---|---|---|
3.51117 | 0.56876 | 0.56876 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | 0.000 | 0.000 | 0.386 |
O2 | 0.000 | 0.000 | -1.107 |
H3 | 0.000 | 1.260 | 1.023 |
H4 | -1.091 | -0.630 | 1.023 |
H5 | 1.091 | -0.630 | 1.023 |
P1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
P1 | 1.4929 | 1.4122 | 1.4122 | 1.4122 | O2 | 1.4929 | 2.4751 | 2.4751 | 2.4751 | H3 | 1.4122 | 2.4751 | 2.1826 | 2.1826 | H4 | 1.4122 | 2.4751 | 2.1826 | 2.1826 | H5 | 1.4122 | 2.4751 | 2.1826 | 2.1826 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | P1 | H3 | 116.831 | O2 | P1 | H4 | 116.831 | |
O2 | P1 | H5 | 116.831 | H3 | P1 | H4 | 101.210 | |
H3 | P1 | H5 | 101.210 | H4 | P1 | H5 | 101.210 |