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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -81.959663 |
Energy at 298.15K | -81.963959 |
HF Energy | -81.533174 |
Nuclear repulsion energy | 32.416474 |
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 | 3655 | 3655 | 30.50 | |||
2 | A1 | 2612 | 2612 | 96.74 | |||
3 | A1 | 1676 | 1676 | 80.18 | |||
4 | A1 | 1393 | 1393 | 63.43 | |||
5 | A1 | 1182 | 1182 | 0.84 | |||
6 | A2 | 868 | 868 | 0.00 | |||
7 | B1 | 1040 | 1040 | 29.79 | |||
8 | B1 | 633 | 633 | 182.62 | |||
9 | B2 | 3752 | 3752 | 31.34 | |||
10 | B2 | 2692 | 2692 | 163.44 | |||
11 | B2 | 1161 | 1161 | 35.74 | |||
12 | B2 | 756 | 756 | 0.37 |
A | B | C |
---|---|---|
4.69177 | 0.92704 | 0.77409 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.775 |
N2 | 0.000 | 0.000 | 0.609 |
H3 | 0.000 | 1.040 | -1.352 |
H4 | 0.000 | -1.040 | -1.352 |
H5 | 0.000 | 0.837 | 1.156 |
H6 | 0.000 | -0.837 | 1.156 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3844 | 1.1890 | 1.1890 | 2.1052 | 2.1052 | N2 | 1.3844 | 2.2195 | 2.2195 | 1.0002 | 1.0002 | H3 | 1.1890 | 2.2195 | 2.0799 | 2.5162 | 3.1328 | H4 | 1.1890 | 2.2195 | 2.0799 | 3.1328 | 2.5162 | H5 | 2.1052 | 1.0002 | 2.5162 | 3.1328 | 1.6746 | H6 | 2.1052 | 1.0002 | 3.1328 | 2.5162 | 1.6746 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.165 | B1 | N2 | H6 | 123.165 | |
N2 | B1 | H3 | 119.001 | N2 | B1 | H4 | 119.001 | |
H3 | B1 | H4 | 121.998 | H5 | N2 | H6 | 113.671 |