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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCSD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD/6-311G**
 hartrees
Energy at 0K-132.324673
Energy at 298.15K-132.327170
HF Energy-131.849801
Nuclear repulsion energy60.806988
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3174 3174 1.60      
2 A' 3091 3091 20.20      
3 A' 1974 1974 219.56      
4 A' 1524 1524 0.86      
5 A' 1222 1222 14.80      
6 A' 922 922 404.97      
7 A' 742 742 74.98      
8 A' 472 472 29.09      
9 A" 3287 3287 3.11      
10 A" 1160 1160 8.76      
11 A" 972 972 9.22      
12 A" 331 331 3.84      

Unscaled Zero Point Vibrational Energy (zpe) 9434.5 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 9434.5 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/6-311G**
ABC
6.38890 0.34967 0.34283

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.164 -1.171 0.000
N2 0.000 0.099 0.000
C3 -0.326 1.287 0.000
H4 0.233 -1.697 0.945
H5 0.233 -1.697 -0.945
H6 0.505 2.003 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.28082.50621.08391.08393.1926
N21.28081.23142.04332.04331.9699
C32.50621.23143.17973.17971.0977
H41.08392.04333.17971.89013.8290
H51.08392.04333.17971.89013.8290
H63.19261.96991.09773.82903.8290

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.003 N2 C1 H4 119.321
N2 C1 H5 119.321 N2 C3 H6 115.393
H4 C1 H5 121.357
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability