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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD(T)/6-31+G**

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)/6-31+G**
 hartrees
Energy at 0K-94.381104
Energy at 298.15K 
HF Energy-94.038061
Nuclear repulsion energy32.669837
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)/6-31+G**
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' 3482 3341        
2 A' 3227 3097        
3 A' 3110 2985        
4 A' 1691 1622        
5 A' 1504 1443        
6 A' 1396 1340        
7 A' 1080 1036        
8 A" 1161 1114        
9 A" 1075 1032        

Unscaled Zero Point Vibrational Energy (zpe) 8862.7 cm-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 8504.6 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)/6-31+G**
ABC
6.56932 1.13962 0.97115

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.593 0.000
N2 0.057 -0.693 0.000
H3 -0.841 1.215 0.000
H4 1.011 1.114 0.000
H5 -0.908 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28651.09231.08671.8948
N21.28652.10912.04331.0241
H31.09232.10911.85482.2538
H41.08672.04331.85482.8825
H51.89481.02412.25382.8825

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.652 N2 C1 H3 124.701
N2 C1 H4 118.612 H3 C1 H4 116.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability