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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: CCD/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCD/6-31G**
 hartrees
Energy at 0K-132.270614
Energy at 298.15K-132.273147
HF Energy-131.821479
Nuclear repulsion energy60.927532
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 CCD/6-31G**
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' 3238 3036 0.72      
2 A' 3137 2942 26.31      
3 A' 2008 1883 215.22      
4 A' 1565 1467 0.15      
5 A' 1250 1172 17.55      
6 A' 925 867 403.54      
7 A' 774 726 69.10      
8 A' 484 454 33.00      
9 A" 3353 3144 5.46      
10 A" 1184 1110 9.13      
11 A" 998 935 7.26      
12 A" 342 321 3.88      

Unscaled Zero Point Vibrational Energy (zpe) 9628.8 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 9028.0 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 CCD/6-31G**
ABC
6.43254 0.35077 0.34408

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.158 -1.170 0.000
N2 0.000 0.100 0.000
C3 -0.319 1.287 0.000
H4 0.225 -1.697 0.939
H5 0.225 -1.697 -0.939
H6 0.521 1.988 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.27942.50291.07901.07903.1785
N21.27941.22962.03972.03971.9586
C32.50291.22963.17543.17541.0940
H41.07902.03973.17541.87813.8140
H51.07902.03973.17541.87813.8140
H63.17851.95861.09403.81403.8140

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 172.017 N2 C1 H4 119.504
N2 C1 H5 119.504 N2 C3 H6 114.770
H4 C1 H5 120.991
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability