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 | -111.746051 |
Energy at 298.15K | -111.751487 |
HF Energy | -111.227683 |
Nuclear repulsion energy | 41.576263 |
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 | 3581 | 3581 | ||||
2 | A | 3500 | 3500 | ||||
3 | A | 1694 | 1694 | ||||
4 | A | 1345 | 1345 | ||||
5 | A | 1118 | 1118 | ||||
6 | A | 836 | 836 | ||||
7 | A | 423 | 423 | ||||
8 | B | 3588 | 3588 | ||||
9 | B | 3488 | 3488 | ||||
10 | B | 1680 | 1680 | ||||
11 | B | 1307 | 1307 | ||||
12 | B | 1012 | 1012 |
A | B | C |
---|---|---|
4.82479 | 0.81224 | 0.81127 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.718 | -0.077 |
N2 | 0.000 | -0.718 | -0.077 |
H3 | -0.224 | 1.088 | 0.839 |
H4 | 0.224 | -1.088 | 0.839 |
H5 | 0.939 | 1.013 | -0.303 |
H6 | -0.939 | -1.013 | -0.303 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4364 | 1.0130 | 2.0375 | 1.0098 | 1.9826 | N2 | 1.4364 | 2.0375 | 1.0130 | 1.9826 | 1.0098 | H3 | 1.0130 | 2.0375 | 2.2213 | 1.6317 | 2.4961 | H4 | 2.0375 | 1.0130 | 2.2213 | 2.4961 | 1.6317 | H5 | 1.0098 | 1.9826 | 1.6317 | 2.4961 | 2.7628 | H6 | 1.9826 | 1.0098 | 2.4961 | 1.6317 | 2.7628 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.401 | N1 | N2 | H6 | 106.983 | |
N2 | N1 | H3 | 111.401 | N2 | N1 | H5 | 106.983 | |
H3 | N1 | H5 | 107.538 | H4 | N2 | H6 | 107.538 |