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 | -81.916818 |
Energy at 298.15K | -81.921085 |
HF Energy | -81.533276 |
Nuclear repulsion energy | 32.255539 |
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 | 3605 | 3466 | ||||
2 | A1 | 2586 | 2486 | ||||
3 | A1 | 1652 | 1588 | ||||
4 | A1 | 1362 | 1309 | ||||
5 | A1 | 1159 | 1115 | ||||
6 | A2 | 860 | 827 | ||||
7 | B1 | 1016 | 977 | ||||
8 | B1 | 616 | 592 | ||||
9 | B2 | 3705 | 3562 | ||||
10 | B2 | 2666 | 2563 | ||||
11 | B2 | 1141 | 1097 | ||||
12 | B2 | 738 | 710 |
A | B | C |
---|---|---|
4.64177 | 0.91794 | 0.76638 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.000 | 0.000 | -0.780 |
N2 | 0.000 | 0.000 | 0.612 |
H3 | 0.000 | 1.046 | -1.355 |
H4 | 0.000 | -1.046 | -1.355 |
H5 | 0.000 | 0.841 | 1.162 |
H6 | 0.000 | -0.841 | 1.162 |
B1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
B1 | 1.3923 | 1.1934 | 1.1934 | 2.1165 | 2.1165 | N2 | 1.3923 | 2.2279 | 2.2279 | 1.0051 | 1.0051 | H3 | 1.1934 | 2.2279 | 2.0916 | 2.5252 | 3.1459 | H4 | 1.1934 | 2.2279 | 2.0916 | 3.1459 | 2.5252 | H5 | 2.1165 | 1.0051 | 2.5252 | 3.1459 | 1.6830 | H6 | 2.1165 | 1.0051 | 3.1459 | 2.5252 | 1.6830 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | N2 | H5 | 123.153 | B1 | N2 | H6 | 123.153 | |
N2 | B1 | H3 | 118.800 | N2 | B1 | H4 | 118.800 | |
H3 | B1 | H4 | 122.400 | H5 | N2 | H6 | 113.693 |