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All results from a given calculation for N2H2 ((E)-diazene)

using model chemistry: MP3=FULL/TZVP

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2H 1Ag
Energy calculated at MP3=FULL/TZVP
 hartrees
Energy at 0K-110.430041
Energy at 298.15K-110.432755
HF Energy-110.035463
Nuclear repulsion energy32.436559
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 MP3=FULL/TZVP
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 3358 3136 0.00      
2 Ag 1686 1575 0.00      
3 Ag 1643 1534 0.00      
4 Au 1372 1281 88.11      
5 Bu 3391 3166 25.60      
6 Bu 1377 1285 76.18      

Unscaled Zero Point Vibrational Energy (zpe) 6413.1 cm-1
Scaled (by 0.9337) Zero Point Vibrational Energy (zpe) 5987.9 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 MP3=FULL/TZVP
ABC
10.19205 1.32823 1.17510

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/TZVP

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.619 0.000
N2 0.000 -0.619 0.000
H3 0.985 0.909 0.000
H4 -0.985 -0.909 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.23761.02731.8179
N21.23761.81791.0273
H31.02731.81792.6811
H41.81791.02732.6811

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 106.397 N2 N1 H3 106.397
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability