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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD(T)/6-311G*

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)/6-311G*
 hartrees
Energy at 0K-94.383134
Energy at 298.15K 
HF Energy-94.047209
Nuclear repulsion energy32.683833
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)/6-311G*
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' 3421 3293        
2 A' 3143 3025        
3 A' 3032 2919        
4 A' 1677 1614        
5 A' 1490 1435        
6 A' 1415 1362        
7 A' 1093 1052        
8 A" 1170 1127        
9 A" 1066 1026        

Unscaled Zero Point Vibrational Energy (zpe) 8753.3 cm-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 8425.9 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)/6-311G*
ABC
6.51383 1.14468 0.97359

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.590 0.000
N2 0.057 -0.692 0.000
H3 -0.843 1.222 0.000
H4 1.018 1.111 0.000
H5 -0.910 -1.033 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28231.09931.09371.8896
N21.28232.11512.04341.0250
H31.09932.11511.86462.2568
H41.09372.04341.86462.8839
H51.88961.02502.25682.8839

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.463 N2 C1 H3 125.096
N2 C1 H4 118.426 H3 C1 H4 116.478
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability