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 | -111.621025 |
Energy at 298.15K | -111.626483 |
HF Energy | -111.189846 |
Nuclear repulsion energy | 41.535526 |
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 | 3619 | 3422 | 0.00 | |||
2 | A | 3523 | 3331 | 0.79 | |||
3 | A | 1724 | 1630 | 12.12 | |||
4 | A | 1380 | 1305 | 6.01 | |||
5 | A | 1159 | 1096 | 11.44 | |||
6 | A | 897 | 848 | 48.45 | |||
7 | A | 414 | 392 | 43.64 | |||
8 | B | 3624 | 3427 | 1.67 | |||
9 | B | 3512 | 3321 | 10.19 | |||
10 | B | 1711 | 1618 | 12.99 | |||
11 | B | 1339 | 1266 | 8.12 | |||
12 | B | 1076 | 1017 | 134.64 |
A | B | C |
---|---|---|
4.77800 | 0.81347 | 0.81098 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.714 | -0.076 |
N2 | 0.000 | -0.714 | -0.076 |
H3 | -0.227 | 1.091 | 0.837 |
H4 | 0.227 | -1.091 | 0.837 |
H5 | 0.938 | 1.015 | -0.302 |
H6 | -0.938 | -1.015 | -0.302 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4271 | 1.0139 | 2.0351 | 1.0108 | 1.9798 | N2 | 1.4271 | 2.0351 | 1.0139 | 1.9798 | 1.0108 | H3 | 1.0139 | 2.0351 | 2.2287 | 1.6308 | 2.4975 | H4 | 2.0351 | 1.0139 | 2.2287 | 2.4975 | 1.6308 | H5 | 1.0108 | 1.9798 | 1.6308 | 2.4975 | 2.7645 | H6 | 1.9798 | 1.0108 | 2.4975 | 1.6308 | 2.7645 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.855 | N1 | N2 | H6 | 107.370 | |
N2 | N1 | H3 | 111.855 | N2 | N1 | H5 | 107.370 | |
H3 | N1 | H5 | 107.310 | H4 | N2 | H6 | 107.310 |