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 | -111.539444 |
Energy at 298.15K | -111.544968 |
HF Energy | -111.199550 |
Nuclear repulsion energy | 41.812938 |
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 | 3689 | 3413 | 0.27 | |||
2 | A | 3591 | 3322 | 3.09 | |||
3 | A | 1809 | 1674 | 20.82 | |||
4 | A | 1419 | 1313 | 5.66 | |||
5 | A | 1190 | 1102 | 13.54 | |||
6 | A | 940 | 870 | 80.75 | |||
7 | A | 466 | 431 | 49.91 | |||
8 | B | 3694 | 3419 | 0.20 | |||
9 | B | 3576 | 3309 | 17.63 | |||
10 | B | 1793 | 1659 | 23.93 | |||
11 | B | 1377 | 1274 | 7.62 | |||
12 | B | 1092 | 1010 | 166.03 |
A | B | C |
---|---|---|
4.87222 | 0.82308 | 0.82197 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.712 | -0.075 |
N2 | 0.000 | -0.712 | -0.075 |
H3 | -0.231 | 1.088 | 0.834 |
H4 | 0.231 | -1.088 | 0.834 |
H5 | 0.932 | 1.011 | -0.308 |
H6 | -0.932 | -1.011 | -0.308 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4245 | 1.0099 | 2.0294 | 1.0060 | 1.9726 | N2 | 1.4245 | 2.0294 | 1.0099 | 1.9726 | 1.0060 | H3 | 1.0099 | 2.0294 | 2.2236 | 1.6317 | 2.4894 | H4 | 2.0294 | 1.0099 | 2.2236 | 2.4894 | 1.6317 | H5 | 1.0060 | 1.9726 | 1.6317 | 2.4894 | 2.7495 | H6 | 1.9726 | 1.0060 | 2.4894 | 1.6317 | 2.7495 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.811 | N1 | N2 | H6 | 107.253 | |
N2 | N1 | H3 | 111.811 | N2 | N1 | H5 | 107.253 | |
H3 | N1 | H5 | 108.074 | H4 | N2 | H6 | 108.074 |