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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: QCISD(T)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(T)/cc-pVTZ
 hartrees
Energy at 0K-94.473132
Energy at 298.15K 
HF Energy-94.066743
Nuclear repulsion energy32.814802
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 QCISD(T)/cc-pVTZ
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' 3440 3263        
2 A' 3150 2988        
3 A' 3049 2892        
4 A' 1673 1587        
5 A' 1482 1406        
6 A' 1386 1314        
7 A' 1072 1017        
8 A" 1161 1102        
9 A" 1081 1025        

Unscaled Zero Point Vibrational Energy (zpe) 8747.0 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 8297.4 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 QCISD(T)/cc-pVTZ
ABC
6.56526 1.15387 0.98139

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.589 0.000
N2 0.057 -0.689 0.000
H3 -0.842 1.210 0.000
H4 1.012 1.110 0.000
H5 -0.906 -1.030 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27781.09261.08831.8838
N21.27782.10092.03691.0217
H31.09262.10091.85712.2411
H41.08832.03691.85712.8742
H51.88381.02172.24112.8742

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.517 N2 C1 H3 124.644
N2 C1 H4 118.609 H3 C1 H4 116.747
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability