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 | -111.361640 |
Energy at 298.15K | -111.367079 |
HF Energy | -111.120966 |
Nuclear repulsion energy | 41.208981 |
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 | 3627 | 3480 | 0.53 | |||
2 | A | 3491 | 3350 | 4.41 | |||
3 | A | 1769 | 1697 | 12.65 | |||
4 | A | 1328 | 1274 | 2.61 | |||
5 | A | 1125 | 1079 | 19.01 | |||
6 | A | 713 | 684 | 180.57 | |||
7 | A | 528 | 507 | 30.09 | |||
8 | B | 3631 | 3484 | 0.42 | |||
9 | B | 3484 | 3343 | 11.61 | |||
10 | B | 1756 | 1685 | 14.46 | |||
11 | B | 1310 | 1257 | 5.51 | |||
12 | B | 873 | 838 | 269.23 |
A | B | C |
---|---|---|
4.93093 | 0.79199 | 0.78917 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.720 | -0.061 |
N2 | 0.000 | -0.720 | -0.061 |
H3 | -0.282 | 1.150 | 0.820 |
H4 | 0.282 | -1.150 | 0.820 |
H5 | 0.892 | 1.073 | -0.393 |
H6 | -0.892 | -1.073 | -0.393 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4409 | 1.0196 | 2.0868 | 1.0146 | 2.0300 | N2 | 1.4409 | 2.0868 | 1.0196 | 2.0300 | 1.0146 | H3 | 1.0196 | 2.0868 | 2.3689 | 1.6895 | 2.6049 | H4 | 2.0868 | 1.0196 | 2.3689 | 2.6049 | 1.6895 | H5 | 1.0146 | 2.0300 | 1.6895 | 2.6049 | 2.7896 | H6 | 2.0300 | 1.0146 | 2.6049 | 1.6895 | 2.7896 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 114.944 | N1 | N2 | H6 | 110.315 | |
N2 | N1 | H3 | 114.944 | N2 | N1 | H5 | 110.315 | |
H3 | N1 | H5 | 112.302 | H4 | N2 | H6 | 112.302 |