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All results from a given calculation for HNCNH (diiminomethane)

using model chemistry: MP4=FULL/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at MP4=FULL/6-311G**
 hartrees
Energy at 0K-148.510293
Energy at 298.15K-148.512659
HF Energy-147.934822
Nuclear repulsion energy59.570977
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 MP4=FULL/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3603 3465        
2 A 1218 1171        
3 A 933 897        
4 A 750 721        
5 A 507 488        
6 B 3605 3466        
7 B 2179 2095        
8 B 922 887        
9 B 512 493        

Unscaled Zero Point Vibrational Energy (zpe) 7115.0 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 6841.1 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 MP4=FULL/6-311G**
ABC
11.63318 0.34069 0.34059

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4=FULL/6-311G**

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 0.026
N2 0.000 1.233 -0.085
N3 0.000 -1.233 -0.085
H4 0.639 1.739 0.519
H5 -0.639 -1.739 0.519

Atom - Atom Distances (Å)
  C1 N2 N3 H4 H5
C11.23781.23781.91721.9172
N21.23782.46561.01503.0994
N31.23782.46563.09941.0150
H41.91721.01503.09943.7054
H51.91723.09941.01503.7054

picture of diiminomethane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H4 116.297 C1 N3 H5 116.297
N2 C1 N3 169.640
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability