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 | -21.955431 |
Energy at 298.15K | -21.960872 |
HF Energy | -21.636271 |
Nuclear repulsion energy | 26.091874 |
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 | 3621 | 3438 | 0.02 | |||
2 | A | 3497 | 3320 | 2.20 | |||
3 | A | 1727 | 1639 | 14.46 | |||
4 | A | 1360 | 1291 | 6.20 | |||
5 | A | 1142 | 1084 | 15.30 | |||
6 | A | 902 | 856 | 57.33 | |||
7 | A | 411 | 390 | 62.55 | |||
8 | B | 3623 | 3440 | 1.22 | |||
9 | B | 3491 | 3314 | 12.04 | |||
10 | B | 1712 | 1625 | 14.96 | |||
11 | B | 1324 | 1257 | 7.40 | |||
12 | B | 1063 | 1009 | 139.58 |
A | B | C |
---|---|---|
4.65848 | 0.79159 | 0.79053 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.729 | -0.078 |
N2 | 0.000 | -0.729 | -0.078 |
H3 | -0.198 | 1.098 | 0.861 |
H4 | 0.198 | -1.098 | 0.861 |
H5 | 0.957 | 1.008 | -0.312 |
H6 | -0.957 | -1.008 | -0.312 |
N1 | N2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.4586 | 1.0277 | 2.0635 | 1.0236 | 1.9970 | N2 | 1.4586 | 2.0635 | 1.0277 | 1.9970 | 1.0236 | H3 | 1.0277 | 2.0635 | 2.2305 | 1.6479 | 2.5268 | H4 | 2.0635 | 1.0277 | 2.2305 | 2.5268 | 1.6479 | H5 | 1.0236 | 1.9970 | 1.6479 | 2.5268 | 2.7795 | H6 | 1.9970 | 1.0236 | 2.5268 | 1.6479 | 2.7795 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H4 | 111.002 | N1 | N2 | H6 | 105.794 | |
N2 | N1 | H3 | 111.002 | N2 | N1 | H5 | 105.794 | |
H3 | N1 | H5 | 106.901 | H4 | N2 | H6 | 106.901 |
Electronic state