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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD(T)/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 CCSD(T)/6-31G**
 hartrees
Energy at 0K-94.373402
Energy at 298.15K 
HF Energy-94.033556
Nuclear repulsion energy32.700567
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(T)/6-31G**
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' 3475 3296        
2 A' 3220 3054        
3 A' 3109 2949        
4 A' 1704 1616        
5 A' 1512 1434        
6 A' 1404 1332        
7 A' 1088 1032        
8 A" 1174 1113        
9 A" 1078 1022        

Unscaled Zero Point Vibrational Energy (zpe) 8881.5 cm-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 8424.1 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 CCSD(T)/6-31G**
ABC
6.57931 1.14238 0.97337

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.591 0.000
N2 0.057 -0.693 0.000
H3 -0.836 1.222 0.000
H4 1.011 1.112 0.000
H5 -0.911 -1.031 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28421.09261.08761.8887
N21.28422.11262.04211.0245
H31.09262.11261.84992.2544
H41.08762.04211.84992.8788
H51.88871.02452.25442.8788

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.272 N2 C1 H3 125.265
N2 C1 H4 118.627 H3 C1 H4 116.108
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability