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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -111.598071 |
Energy at 298.15K | -111.603529 |
HF Energy | -111.189930 |
Nuclear repulsion energy | 41.575114 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3642 | 3440 | 0.55 | |||
2 | A | 3531 | 3335 | 0.24 | |||
3 | A | 1711 | 1616 | 11.99 | |||
4 | A | 1372 | 1296 | 5.24 | |||
5 | A | 1163 | 1098 | 11.31 | |||
6 | A | 878 | 829 | 53.09 | |||
7 | A | 422 | 399 | 44.01 | |||
8 | B | 3647 | 3444 | 5.01 | |||
9 | B | 3527 | 3331 | 8.50 | |||
10 | B | 1699 | 1605 | 13.37 | |||
11 | B | 1328 | 1255 | 6.84 | |||
12 | B | 1065 | 1006 | 139.60 |
A | B | C |
---|---|---|
4.78400 | 0.81564 | 0.81270 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.713 | -0.076 |
N2 | 0.000 | -0.713 | -0.076 |
H3 | -0.229 | 1.093 | 0.835 |
H4 | 0.229 | -1.093 | 0.835 |
H5 | 0.938 | 1.013 | -0.302 |
H6 | -0.938 | -1.013 | -0.302 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4252 | 1.0138 | 2.0352 | 1.0105 | 1.9772 | N2 | 1.4252 | 2.0352 | 1.0138 | 1.9772 | 1.0105 | H3 | 1.0138 | 2.0352 | 2.2323 | 1.6311 | 2.4962 | H4 | 2.0352 | 1.0138 | 2.2323 | 2.4962 | 1.6311 | H5 | 1.0105 | 1.9772 | 1.6311 | 2.4962 | 2.7615 | H6 | 1.9772 | 1.0105 | 2.4962 | 1.6311 | 2.7615 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 112.008 | N1 | N2 | H6 | 107.306 | |
N2 | N1 | H3 | 112.008 | N2 | N1 | H5 | 107.306 | |
H3 | N1 | H5 | 107.373 | H4 | N2 | H6 | 107.373 |