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 | -111.613984 |
Energy at 298.15K | -111.619400 |
HF Energy | -111.199245 |
Nuclear repulsion energy | 41.112506 |
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 | 3540 | 3434 | ||||
2 | A | 3441 | 3338 | ||||
3 | A | 1667 | 1617 | ||||
4 | A | 1332 | 1292 | ||||
5 | A | 1104 | 1071 | ||||
6 | A | 840 | 815 | ||||
7 | A | 403 | 391 | ||||
8 | B | 3543 | 3437 | ||||
9 | B | 3430 | 3328 | ||||
10 | B | 1653 | 1604 | ||||
11 | B | 1293 | 1254 | ||||
12 | B | 1025 | 994 |
A | B | C |
---|---|---|
4.69267 | 0.79463 | 0.79430 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.727 | -0.080 |
N2 | 0.000 | -0.727 | -0.080 |
H3 | -0.207 | 1.093 | 0.855 |
H4 | 0.207 | -1.093 | 0.855 |
H5 | 0.956 | 1.013 | -0.298 |
H6 | -0.956 | -1.013 | -0.298 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4549 | 1.0245 | 2.0567 | 1.0214 | 1.9975 | N2 | 1.4549 | 2.0567 | 1.0245 | 1.9975 | 1.0214 | H3 | 1.0245 | 2.0567 | 2.2246 | 1.6396 | 2.5150 | H4 | 2.0567 | 1.0245 | 2.2246 | 2.5150 | 1.6396 | H5 | 1.0214 | 1.9975 | 1.6396 | 2.5150 | 2.7853 | H6 | 1.9975 | 1.0214 | 2.5150 | 1.6396 | 2.7853 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 110.903 | N1 | N2 | H6 | 106.213 | |
N2 | N1 | H3 | 110.903 | N2 | N1 | H5 | 106.213 | |
H3 | N1 | H5 | 106.530 | H4 | N2 | H6 | 106.530 |