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 | -111.652197 |
Energy at 298.15K | -111.657675 |
HF Energy | -111.220893 |
Nuclear repulsion energy | 41.580168 |
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 | 3618 | 3428 | 0.06 | |||
2 | A | 3515 | 3331 | 1.87 | |||
3 | A | 1716 | 1626 | 14.87 | |||
4 | A | 1360 | 1288 | 6.48 | |||
5 | A | 1142 | 1082 | 14.55 | |||
6 | A | 893 | 846 | 72.36 | |||
7 | A | 442 | 419 | 43.17 | |||
8 | B | 3623 | 3433 | 1.12 | |||
9 | B | 3505 | 3321 | 10.87 | |||
10 | B | 1690 | 1601 | 17.03 | |||
11 | B | 1332 | 1262 | 9.18 | |||
12 | B | 1047 | 992 | 142.39 |
A | B | C |
---|---|---|
4.82849 | 0.81274 | 0.81214 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.717 | -0.076 |
N2 | 0.000 | -0.717 | -0.076 |
H3 | -0.225 | 1.093 | 0.839 |
H4 | 0.225 | -1.093 | 0.839 |
H5 | 0.937 | 1.016 | -0.309 |
H6 | -0.937 | -1.016 | -0.309 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4341 | 1.0143 | 2.0403 | 1.0106 | 1.9835 | N2 | 1.4341 | 2.0403 | 1.0143 | 1.9835 | 1.0106 | H3 | 1.0143 | 2.0403 | 2.2314 | 1.6357 | 2.5040 | H4 | 2.0403 | 1.0143 | 2.2314 | 2.5040 | 1.6357 | H5 | 1.0106 | 1.9835 | 1.6357 | 2.5040 | 2.7633 | H6 | 1.9835 | 1.0106 | 2.5040 | 1.6357 | 2.7633 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.737 | N1 | N2 | H6 | 107.184 | |
N2 | N1 | H3 | 111.737 | N2 | N1 | H5 | 107.184 | |
H3 | N1 | H5 | 107.765 | H4 | N2 | H6 | 107.765 |