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 | -131.545602 |
Energy at 298.15K | -131.549829 |
HF Energy | -131.006712 |
Nuclear repulsion energy | 39.774939 |
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 | 3319 | 3198 | ||||
2 | A1 | 1523 | 1468 | ||||
3 | A1 | 961 | 926 | ||||
4 | E | 3358 | 3236 | ||||
4 | E | 3358 | 3236 | ||||
5 | E | 1670 | 1610 | ||||
5 | E | 1670 | 1609 | ||||
6 | E | 1149 | 1107 | ||||
6 | E | 1149 | 1107 |
A | B | C |
---|---|---|
6.17573 | 0.89539 | 0.89539 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -0.546 |
O2 | 0.000 | 0.000 | 0.826 |
H3 | 0.000 | 0.950 | -0.930 |
H4 | 0.823 | -0.475 | -0.930 |
H5 | -0.823 | -0.475 | -0.930 |
N1 | O2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
N1 | 1.3715 | 1.0249 | 1.0249 | 1.0249 | O2 | 1.3715 | 1.9963 | 1.9963 | 1.9963 | H3 | 1.0249 | 1.9963 | 1.6457 | 1.6457 | H4 | 1.0249 | 1.9963 | 1.6457 | 1.6457 | H5 | 1.0249 | 1.9963 | 1.6457 | 1.6457 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | N1 | H3 | 112.017 | O2 | N1 | H4 | 112.017 | |
O2 | N1 | H5 | 112.017 | H3 | N1 | H4 | 106.809 | |
H3 | N1 | H5 | 106.809 | H4 | N1 | H5 | 106.809 |