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

using model chemistry: CCSD=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 CCSD=FULL/TZVP
 hartrees
Energy at 0K-110.436816
Energy at 298.15K-110.439527
HF Energy-110.034652
Nuclear repulsion energy32.292121
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 CCSD=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 3308 3135 0.00      
2 Ag 1638 1552 0.00      
3 Ag 1620 1535 0.00      
4 Au 1355 1284 87.92      
5 Bu 3337 3162 31.67      
6 Bu 1365 1293 72.38      

Unscaled Zero Point Vibrational Energy (zpe) 6311.3 cm-1
Scaled (by 0.9475) Zero Point Vibrational Energy (zpe) 5979.9 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 CCSD=FULL/TZVP
ABC
10.09860 1.31613 1.16438

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

Point Group is C2h

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.622 0.000
N2 0.000 -0.622 0.000
H3 0.989 0.910 0.000
H4 -0.989 -0.910 0.000

Atom - Atom Distances (Å)
  N1 N2 H3 H4
N11.24411.03041.8236
N21.24411.82361.0304
H31.03041.82362.6883
H41.82361.03042.6883

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 106.219 N2 N1 H3 106.219
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability