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All results from a given calculation for H2CNCH (methyleneaminomethylene)

using model chemistry: MP2=FULL/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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-132.267298
Energy at 298.15K-132.269768
HF Energy-131.818794
Nuclear repulsion energy60.930594
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 MP2=FULL/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' 3263 3049 5.59      
2 A' 3242 3029 1.68      
3 A' 2083 1946 327.56      
4 A' 1534 1434 1.67      
5 A' 1234 1153 11.46      
6 A' 805 752 537.17      
7 A' 600 560 115.85      
8 A' 502 469 43.04      
9 A" 3389 3167 1.70      
10 A" 1164 1088 5.99      
11 A" 983 919 8.26      
12 A" 386 360 3.55      

Unscaled Zero Point Vibrational Energy (zpe) 9591.3 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 8962.1 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 MP2=FULL/6-31G**
ABC
6.72956 0.34955 0.34193

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.213 -1.171 0.000
N2 0.000 0.106 0.000
C3 -0.366 1.262 0.000
H4 0.289 -1.686 0.942
H5 0.289 -1.686 -0.942
H6 0.344 2.083 0.000

Atom - Atom Distances (Å)
  C1 N2 C3 H4 H5 H6
C11.29502.50171.07621.07623.2566
N21.29501.21302.04492.04492.0063
C32.50171.21303.16363.16361.0853
H41.07622.04493.16361.88463.8846
H51.07622.04493.16361.88463.8846
H63.25662.00631.08533.88463.8846

picture of methyleneaminomethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 C3 171.866 N2 C1 H4 118.881
N2 C1 H5 118.881 N2 C3 H6 121.507
H4 C1 H5 122.228
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability