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 | -111.504395 |
Energy at 298.15K | -111.509862 |
HF Energy | -111.168002 |
Nuclear repulsion energy | 41.447993 |
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 | 3618 | 3409 | 0.07 | |||
2 | A | 3494 | 3292 | 2.12 | |||
3 | A | 1751 | 1650 | 14.74 | |||
4 | A | 1383 | 1303 | 5.71 | |||
5 | A | 1170 | 1102 | 14.98 | |||
6 | A | 893 | 842 | 65.52 | |||
7 | A | 430 | 405 | 52.44 | |||
8 | B | 3622 | 3412 | 1.26 | |||
9 | B | 3488 | 3286 | 14.24 | |||
10 | B | 1738 | 1638 | 16.32 | |||
11 | B | 1344 | 1267 | 6.41 | |||
12 | B | 1081 | 1019 | 165.42 |
A | B | C |
---|---|---|
4.75281 | 0.81011 | 0.80968 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.714 | -0.074 |
N2 | 0.000 | -0.714 | -0.074 |
H3 | -0.229 | 1.104 | 0.839 |
H4 | 0.229 | -1.104 | 0.839 |
H5 | 0.937 | 1.019 | -0.317 |
H6 | -0.937 | -1.019 | -0.317 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4287 | 1.0190 | 2.0479 | 1.0149 | 1.9852 | N2 | 1.4287 | 2.0479 | 1.0190 | 1.9852 | 1.0149 | H3 | 1.0190 | 2.0479 | 2.2557 | 1.6447 | 2.5189 | H4 | 2.0479 | 1.0190 | 2.2557 | 2.5189 | 1.6447 | H5 | 1.0149 | 1.9852 | 1.6447 | 2.5189 | 2.7686 | H6 | 1.9852 | 1.0149 | 2.5189 | 1.6447 | 2.7686 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 112.494 | N1 | N2 | H6 | 107.451 | |
N2 | N1 | H3 | 112.494 | N2 | N1 | H5 | 107.451 | |
H3 | N1 | H5 | 107.919 | H4 | N2 | H6 | 107.919 |
Electronic state