Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -111.656169 |
Energy at 298.15K | -111.661633 |
HF Energy | -111.210132 |
Nuclear repulsion energy | 41.452899 |
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 | 3590 | 3452 | ||||
2 | A | 3485 | 3351 | ||||
3 | A | 1697 | 1631 | ||||
4 | A | 1362 | 1310 | ||||
5 | A | 1144 | 1100 | ||||
6 | A | 892 | 857 | ||||
7 | A | 423 | 407 | ||||
8 | B | 3596 | 3457 | ||||
9 | B | 3472 | 3339 | ||||
10 | B | 1674 | 1609 | ||||
11 | B | 1326 | 1275 | ||||
12 | B | 1069 | 1028 |
A | B | C |
---|---|---|
4.75787 | 0.80989 | 0.80827 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.720 | -0.079 |
N2 | 0.000 | -0.720 | -0.079 |
H3 | -0.217 | 1.087 | 0.846 |
H4 | 0.217 | -1.087 | 0.846 |
H5 | 0.950 | 1.005 | -0.290 |
H6 | -0.950 | -1.005 | -0.290 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4404 | 1.0186 | 2.0415 | 1.0142 | 1.9809 | N2 | 1.4404 | 2.0415 | 1.0186 | 1.9809 | 1.0142 | H3 | 1.0186 | 2.0415 | 2.2162 | 1.6309 | 2.4907 | H4 | 2.0415 | 1.0186 | 2.2162 | 2.4907 | 1.6309 | H5 | 1.0142 | 1.9809 | 1.6309 | 2.4907 | 2.7663 | H6 | 1.9809 | 1.0142 | 2.4907 | 1.6309 | 2.7663 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.087 | N1 | N2 | H6 | 106.311 | |
N2 | N1 | H3 | 111.087 | N2 | N1 | H5 | 106.311 | |
H3 | N1 | H5 | 106.701 | H4 | N2 | H6 | 106.701 |