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 | -111.356404 |
Energy at 298.15K | -111.361850 |
HF Energy | -111.121607 |
Nuclear repulsion energy | 41.330436 |
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 | 3665 | 3665 | 0.25 | |||
2 | A | 3530 | 3530 | 3.66 | |||
3 | A | 1782 | 1782 | 12.54 | |||
4 | A | 1335 | 1335 | 2.05 | |||
5 | A | 1137 | 1137 | 16.56 | |||
6 | A | 706 | 706 | 197.29 | |||
7 | A | 545 | 545 | 27.28 | |||
8 | B | 3670 | 3670 | 0.68 | |||
9 | B | 3524 | 3524 | 10.79 | |||
10 | B | 1768 | 1768 | 14.37 | |||
11 | B | 1317 | 1317 | 5.40 | |||
12 | B | 856 | 856 | 279.63 |
A | B | C |
---|---|---|
4.97681 | 0.79613 | 0.79368 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.718 | -0.059 |
N2 | 0.000 | -0.718 | -0.059 |
H3 | -0.292 | 1.151 | 0.813 |
H4 | 0.292 | -1.151 | 0.813 |
H5 | 0.884 | 1.076 | -0.397 |
H6 | -0.884 | -1.076 | -0.397 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4352 | 1.0168 | 2.0830 | 1.0119 | 2.0277 | N2 | 1.4352 | 2.0830 | 1.0168 | 2.0277 | 1.0119 | H3 | 1.0168 | 2.0830 | 2.3757 | 1.6887 | 2.6027 | H4 | 2.0830 | 1.0168 | 2.3757 | 2.6027 | 1.6887 | H5 | 1.0119 | 2.0277 | 1.6887 | 2.6027 | 2.7849 | H6 | 2.0277 | 1.0119 | 2.6027 | 1.6887 | 2.7849 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 115.256 | N1 | N2 | H6 | 110.722 | |
N2 | N1 | H3 | 115.256 | N2 | N1 | H5 | 110.722 | |
H3 | N1 | H5 | 112.694 | H4 | N2 | H6 | 112.694 |