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 | -111.668593 |
Energy at 298.15K | -111.674040 |
HF Energy | -111.229857 |
Nuclear repulsion energy | 41.652343 |
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 | 3451 | 2.59 | |||
2 | A | 3520 | 3349 | 0.58 | |||
3 | A | 1694 | 1612 | 11.67 | |||
4 | A | 1345 | 1279 | 5.23 | |||
5 | A | 1142 | 1086 | 11.19 | |||
6 | A | 848 | 807 | 60.22 | |||
7 | A | 432 | 411 | 42.74 | |||
8 | B | 3631 | 3455 | 7.01 | |||
9 | B | 3515 | 3345 | 5.96 | |||
10 | B | 1682 | 1600 | 14.06 | |||
11 | B | 1313 | 1249 | 6.24 | |||
12 | B | 1018 | 969 | 137.61 |
A | B | C |
---|---|---|
4.83820 | 0.81605 | 0.81527 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.713 | -0.074 |
N2 | 0.000 | -0.713 | -0.074 |
H3 | -0.232 | 1.098 | 0.832 |
H4 | 0.232 | -1.098 | 0.832 |
H5 | 0.928 | 1.023 | -0.316 |
H6 | -0.928 | -1.023 | -0.316 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4258 | 1.0114 | 2.0380 | 1.0083 | 1.9837 | N2 | 1.4258 | 2.0380 | 1.0114 | 1.9837 | 1.0083 | H3 | 1.0114 | 2.0380 | 2.2440 | 1.6342 | 2.5109 | H4 | 2.0380 | 1.0114 | 2.2440 | 2.5109 | 1.6342 | H5 | 1.0083 | 1.9837 | 1.6342 | 2.5109 | 2.7631 | H6 | 1.9837 | 1.0083 | 2.5109 | 1.6342 | 2.7631 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 112.369 | N1 | N2 | H6 | 107.940 | |
N2 | N1 | H3 | 112.369 | N2 | N1 | H5 | 107.940 | |
H3 | N1 | H5 | 108.021 | H4 | N2 | H6 | 108.021 |