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 | -111.569508 |
Energy at 298.15K | -111.575006 |
HF Energy | -111.198796 |
Nuclear repulsion energy | 41.566117 |
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 | 3602 | 3448 | 0.84 | |||
2 | A | 3499 | 3350 | 5.45 | |||
3 | A | 1776 | 1700 | 20.39 | |||
4 | A | 1398 | 1338 | 5.99 | |||
5 | A | 1168 | 1118 | 17.79 | |||
6 | A | 920 | 881 | 67.31 | |||
7 | A | 448 | 429 | 49.11 | |||
8 | B | 3607 | 3454 | 0.05 | |||
9 | B | 3485 | 3337 | 20.40 | |||
10 | B | 1760 | 1685 | 23.39 | |||
11 | B | 1353 | 1296 | 7.87 | |||
12 | B | 1090 | 1044 | 154.41 |
A | B | C |
---|---|---|
4.79497 | 0.81394 | 0.81277 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.717 | -0.077 |
N2 | 0.000 | -0.717 | -0.077 |
H3 | -0.225 | 1.089 | 0.841 |
H4 | 0.225 | -1.089 | 0.841 |
H5 | 0.942 | 1.009 | -0.304 |
H6 | -0.942 | -1.009 | -0.304 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4346 | 1.0160 | 2.0388 | 1.0117 | 1.9792 | N2 | 1.4346 | 2.0388 | 1.0160 | 1.9792 | 1.0117 | H3 | 1.0160 | 2.0388 | 2.2242 | 1.6373 | 2.4949 | H4 | 2.0388 | 1.0160 | 2.2242 | 2.4949 | 1.6373 | H5 | 1.0117 | 1.9792 | 1.6373 | 2.4949 | 2.7600 | H6 | 1.9792 | 1.0117 | 2.4949 | 1.6373 | 2.7600 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.460 | N1 | N2 | H6 | 106.731 | |
N2 | N1 | H3 | 111.460 | N2 | N1 | H5 | 106.731 | |
H3 | N1 | H5 | 107.691 | H4 | N2 | H6 | 107.691 |
Electronic state