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 | -111.829183 |
Energy at 298.15K | -111.834628 |
HF Energy | -111.678754 |
Nuclear repulsion energy | 41.616816 |
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 | 3592 | 3434 | 0.29 | |||
2 | A | 3493 | 3339 | 2.47 | |||
3 | A | 1699 | 1624 | 11.01 | |||
4 | A | 1345 | 1286 | 4.89 | |||
5 | A | 1126 | 1076 | 13.06 | |||
6 | A | 831 | 794 | 61.19 | |||
7 | A | 432 | 413 | 38.51 | |||
8 | B | 3598 | 3439 | 2.06 | |||
9 | B | 3484 | 3330 | 11.37 | |||
10 | B | 1686 | 1612 | 13.19 | |||
11 | B | 1312 | 1254 | 5.80 | |||
12 | B | 1016 | 971 | 139.79 |
A | B | C |
---|---|---|
4.84663 | 0.81378 | 0.81248 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.717 | -0.076 |
N2 | 0.000 | -0.717 | -0.076 |
H3 | -0.227 | 1.092 | 0.836 |
H4 | 0.227 | -1.092 | 0.836 |
H5 | 0.937 | 1.015 | -0.303 |
H6 | -0.937 | -1.015 | -0.303 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4338 | 1.0126 | 2.0390 | 1.0089 | 1.9821 | N2 | 1.4338 | 2.0390 | 1.0126 | 1.9821 | 1.0089 | H3 | 1.0126 | 2.0390 | 2.2313 | 1.6307 | 2.4984 | H4 | 2.0390 | 1.0126 | 2.2313 | 2.4984 | 1.6307 | H5 | 1.0089 | 1.9821 | 1.6307 | 2.4984 | 2.7626 | H6 | 1.9821 | 1.0089 | 2.4984 | 1.6307 | 2.7626 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.755 | N1 | N2 | H6 | 107.196 | |
N2 | N1 | H3 | 111.755 | N2 | N1 | H5 | 107.196 | |
H3 | N1 | H5 | 107.552 | H4 | N2 | H6 | 107.552 |