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: MP2=FULL/cc-pCVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP2=FULL/cc-pCVTZ
 hartrees
Energy at 0K-110.551204
Energy at 298.15K-110.553912
HF Energy-110.038364
Nuclear repulsion energy32.180330
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=FULL/cc-pCVTZ
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 3319 3157 0.00      
2 Ag 1623 1544 0.00      
3 Ag 1521 1446 0.00      
4 Au 1350 1284 93.50      
5 Bu 3354 3190 12.60      
6 Bu 1349 1283 92.39      

Unscaled Zero Point Vibrational Energy (zpe) 6257.6 cm-1
Scaled (by 0.9511) Zero Point Vibrational Energy (zpe) 5951.6 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=FULL/cc-pCVTZ
ABC
10.04142 1.30492 1.15485

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pCVTZ

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.626 0.000
N2 0.000 -0.626 0.000
H3 0.990 0.902 0.000
H4 -0.990 -0.902 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.25251.02741.8206
N21.25251.82061.0274
H31.02741.82062.6780
H41.82061.02742.6780

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 105.558 N2 N1 H3 105.558
Electronic energy levels An error occurred on the server when processing the URL. Please contact the system administrator.

If you are the system administrator please click here to find out more about this error.