return to home page 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

All results from a given calculation for N2H2 ((Z)-Diazene)

using model chemistry: MP2/CEP-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2V 1A1
Energy calculated at MP2/CEP-31G*
 hartrees
Energy at 0K-20.757754
Energy at 298.15K-20.760451
HF Energy-20.442670
Nuclear repulsion energy18.341263
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP2/CEP-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3287 3121 40.17      
2 A1 1527 1450 2.76      
3 A1 1372 1302 0.54      
4 A2 1253 1190 0.00      
5 B2 3217 3054 57.71      
6 B2 1552 1474 24.21      

Unscaled Zero Point Vibrational Energy (zpe) 6103.8 cm-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 5795.0 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP2/CEP-31G*
ABC
9.43183 1.23156 1.08932

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-31G*

Point Group is C2v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.643 -0.122
N2 0.000 -0.643 -0.122
H3 0.000 1.025 0.853
H4 0.000 -1.025 0.853

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.28541.04741.9321
N21.28541.93211.0474
H31.04741.93212.0507
H41.93211.04742.0507

picture of (Z)-Diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 111.429 N2 N1 H3 111.429
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability