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 | -111.345467 |
Energy at 298.15K | -111.350916 |
HF Energy | -111.121967 |
Nuclear repulsion energy | 41.405894 |
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 | 3686 | 3457 | 0.12 | |||
2 | A | 3554 | 3333 | 2.89 | |||
3 | A | 1789 | 1678 | 12.36 | |||
4 | A | 1340 | 1256 | 2.01 | |||
5 | A | 1140 | 1069 | 16.16 | |||
6 | A | 707 | 663 | 206.35 | |||
7 | A | 550 | 516 | 25.00 | |||
8 | B | 3689 | 3460 | 0.85 | |||
9 | B | 3543 | 3323 | 10.85 | |||
10 | B | 1775 | 1664 | 14.04 | |||
11 | B | 1323 | 1241 | 5.43 | |||
12 | B | 852 | 799 | 285.98 |
A | B | C |
---|---|---|
5.00390 | 0.79884 | 0.79620 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.716 | -0.059 |
N2 | 0.000 | -0.716 | -0.059 |
H3 | -0.294 | 1.151 | 0.810 |
H4 | 0.294 | -1.151 | 0.810 |
H5 | 0.880 | 1.077 | -0.399 |
H6 | -0.880 | -1.077 | -0.399 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4323 | 1.0147 | 2.0799 | 1.0100 | 2.0258 | N2 | 1.4323 | 2.0799 | 1.0147 | 2.0258 | 1.0100 | H3 | 1.0147 | 2.0799 | 2.3754 | 1.6870 | 2.6013 | H4 | 2.0799 | 1.0147 | 2.3754 | 2.6013 | 1.6870 | H5 | 1.0100 | 2.0258 | 1.6870 | 2.6013 | 2.7807 | H6 | 2.0258 | 1.0100 | 2.6013 | 1.6870 | 2.7807 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 115.361 | N1 | N2 | H6 | 110.904 | |
N2 | N1 | H3 | 115.361 | N2 | N1 | H5 | 110.904 | |
H3 | N1 | H5 | 112.849 | H4 | N2 | H6 | 112.849 |