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 | -111.608987 |
Energy at 298.15K | -111.614404 |
HF Energy | -111.199086 |
Nuclear repulsion energy | 41.084681 |
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 | 3535 | 3457 | ||||
2 | A | 3437 | 3360 | ||||
3 | A | 1665 | 1628 | ||||
4 | A | 1332 | 1302 | ||||
5 | A | 1104 | 1080 | ||||
6 | A | 841 | 822 | ||||
7 | A | 403 | 394 | ||||
8 | B | 3538 | 3460 | ||||
9 | B | 3425 | 3349 | ||||
10 | B | 1651 | 1614 | ||||
11 | B | 1292 | 1263 | ||||
12 | B | 1026 | 1003 |
A | B | C |
---|---|---|
4.68191 | 0.79395 | 0.79321 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.728 | -0.080 |
N2 | 0.000 | -0.728 | -0.080 |
H3 | -0.209 | 1.093 | 0.855 |
H4 | 0.209 | -1.093 | 0.855 |
H5 | 0.958 | 1.012 | -0.295 |
H6 | -0.958 | -1.012 | -0.295 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4559 | 1.0253 | 2.0576 | 1.0222 | 1.9981 | N2 | 1.4559 | 2.0576 | 1.0253 | 1.9981 | 1.0222 | H3 | 1.0253 | 2.0576 | 2.2255 | 1.6407 | 2.5133 | H4 | 2.0576 | 1.0253 | 2.2255 | 2.5133 | 1.6407 | H5 | 1.0222 | 1.9981 | 1.6407 | 2.5133 | 2.7874 | H6 | 1.9981 | 1.0222 | 2.5133 | 1.6407 | 2.7874 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 110.853 | N1 | N2 | H6 | 106.148 | |
N2 | N1 | H3 | 110.853 | N2 | N1 | H5 | 106.148 | |
H3 | N1 | H5 | 106.513 | H4 | N2 | H6 | 106.513 |