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 | -110.779084 |
Energy at 298.15K | -110.784468 |
HF Energy | -110.548055 |
Nuclear repulsion energy | 40.542159 |
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 | 3504 | 3504 | 5.74 | |||
2 | A | 3389 | 3389 | 9.68 | |||
3 | A | 1775 | 1775 | 13.25 | |||
4 | A | 1342 | 1342 | 8.93 | |||
5 | A | 1129 | 1129 | 17.61 | |||
6 | A | 785 | 785 | 68.69 | |||
7 | A | 388 | 388 | 51.80 | |||
8 | B | 3512 | 3512 | 2.47 | |||
9 | B | 3370 | 3370 | 13.91 | |||
10 | B | 1755 | 1755 | 9.74 | |||
11 | B | 1324 | 1324 | 7.05 | |||
12 | B | 1012 | 1012 | 178.57 |
A | B | C |
---|---|---|
4.68445 | 0.76477 | 0.75950 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.745 | -0.072 |
N2 | 0.000 | -0.745 | -0.072 |
H3 | -0.196 | 1.119 | 0.863 |
H4 | 0.196 | -1.119 | 0.863 |
H5 | 0.937 | 1.033 | -0.358 |
H6 | -0.937 | -1.033 | -0.358 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4890 | 1.0266 | 2.0942 | 1.0210 | 2.0294 | N2 | 1.4890 | 2.0942 | 1.0266 | 2.0294 | 1.0210 | H3 | 1.0266 | 2.0942 | 2.2716 | 1.6680 | 2.5828 | H4 | 2.0942 | 1.0266 | 2.2716 | 2.5828 | 1.6680 | H5 | 1.0210 | 2.0294 | 1.6680 | 2.5828 | 2.7888 | H6 | 2.0294 | 1.0210 | 2.5828 | 1.6680 | 2.7888 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.384 | N1 | N2 | H6 | 106.405 | |
N2 | N1 | H3 | 111.384 | N2 | N1 | H5 | 106.405 | |
H3 | N1 | H5 | 109.098 | H4 | N2 | H6 | 109.098 |