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 | -111.619392 |
Energy at 298.15K | -111.624853 |
HF Energy | -111.189989 |
Nuclear repulsion energy | 41.579115 |
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 | 3635 | 3443 | 0.06 | |||
2 | A | 3538 | 3351 | 0.50 | |||
3 | A | 1727 | 1636 | 12.26 | |||
4 | A | 1383 | 1310 | 5.95 | |||
5 | A | 1164 | 1102 | 10.65 | |||
6 | A | 901 | 854 | 50.82 | |||
7 | A | 415 | 393 | 43.84 | |||
8 | B | 3640 | 3448 | 2.35 | |||
9 | B | 3528 | 3342 | 8.65 | |||
10 | B | 1716 | 1625 | 13.69 | |||
11 | B | 1342 | 1271 | 7.93 | |||
12 | B | 1075 | 1018 | 137.80 |
A | B | C |
---|---|---|
4.78937 | 0.81505 | 0.81285 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.718 | -0.080 |
N2 | 0.000 | -0.718 | -0.080 |
H3 | -0.218 | 1.082 | 0.842 |
H4 | 0.218 | -1.082 | 0.842 |
H5 | 0.949 | 1.004 | -0.284 |
H6 | -0.949 | -1.004 | -0.284 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4359 | 1.0150 | 2.0342 | 1.0118 | 1.9766 | N2 | 1.4359 | 2.0342 | 1.0150 | 1.9766 | 1.0118 | H3 | 1.0150 | 2.0342 | 2.2076 | 1.6232 | 2.4806 | H4 | 2.0342 | 1.0150 | 2.2076 | 2.4806 | 1.6232 | H5 | 1.0118 | 1.9766 | 1.6232 | 2.4806 | 2.7628 | H6 | 1.9766 | 1.0118 | 2.4806 | 1.6232 | 2.7628 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.024 | N1 | N2 | H6 | 106.418 | |
N2 | N1 | H3 | 111.024 | N2 | N1 | H5 | 106.418 | |
H3 | N1 | H5 | 106.426 | H4 | N2 | H6 | 106.426 |