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 ((E)-diazene)

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at B2PLYP=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-110.615588
Energy at 298.15K-110.618297
HF Energy-110.469253
Nuclear repulsion energy32.338089
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 B2PLYP=FULL/aug-cc-pVTZ
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 Ag 3283 3150 0.00      
2 Ag 1629 1563 0.00      
3 Ag 1573 1509 0.00      
4 Au 1346 1292 86.73      
5 Bu 3316 3182 17.98      
6 Bu 1357 1302 91.50      

Unscaled Zero Point Vibrational Energy (zpe) 6252.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 5998.4 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 B2PLYP=FULL/aug-cc-pVTZ
ABC
10.21615 1.31747 1.16698

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/aug-cc-pVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.621 0.000
N2 0.000 -0.621 0.000
H3 0.985 0.917 0.000
H4 -0.985 -0.917 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24161.02871.8264
N21.24161.82641.0287
H31.02871.82642.6919
H41.82641.02872.6919

picture of (E)-diazene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 N2 H4 106.740 N2 N1 H3 106.740
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability