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 | -111.566806 |
Energy at 298.15K | -111.572312 |
HF Energy | -111.198982 |
Nuclear repulsion energy | 41.628552 |
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 | 3621 | 3458 | 0.53 | |||
2 | A | 3517 | 3359 | 4.28 | |||
3 | A | 1781 | 1701 | 20.76 | |||
4 | A | 1401 | 1338 | 5.75 | |||
5 | A | 1176 | 1123 | 15.69 | |||
6 | A | 928 | 886 | 72.52 | |||
7 | A | 453 | 433 | 49.47 | |||
8 | B | 3626 | 3463 | 0.01 | |||
9 | B | 3505 | 3348 | 17.98 | |||
10 | B | 1766 | 1686 | 24.35 | |||
11 | B | 1357 | 1296 | 7.68 | |||
12 | B | 1089 | 1040 | 159.27 |
A | B | C |
---|---|---|
4.81082 | 0.81668 | 0.81549 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.716 | -0.076 |
N2 | 0.000 | -0.716 | -0.076 |
H3 | -0.228 | 1.089 | 0.840 |
H4 | 0.228 | -1.089 | 0.840 |
H5 | 0.940 | 1.009 | -0.305 |
H6 | -0.940 | -1.009 | -0.305 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4313 | 1.0150 | 2.0366 | 1.0108 | 1.9777 | N2 | 1.4313 | 2.0366 | 1.0150 | 1.9777 | 1.0108 | H3 | 1.0150 | 2.0366 | 2.2253 | 1.6371 | 2.4944 | H4 | 2.0366 | 1.0150 | 2.2253 | 2.4944 | 1.6371 | H5 | 1.0108 | 1.9777 | 1.6371 | 2.4944 | 2.7582 | H6 | 1.9777 | 1.0108 | 2.4944 | 1.6371 | 2.7582 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.591 | N1 | N2 | H6 | 106.897 | |
N2 | N1 | H3 | 111.591 | N2 | N1 | H5 | 106.897 | |
H3 | N1 | H5 | 107.825 | H4 | N2 | H6 | 107.825 |
Electronic state