return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD(T)/6-311+G(3df,2p)

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)/6-311+G(3df,2p)
 hartrees
Energy at 0K-94.470364
Energy at 298.15K 
HF Energy-94.066564
Nuclear repulsion energy32.817392
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)/6-311+G(3df,2p)
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' 3457 3412        
2 A' 3156 3115        
3 A' 3055 3015        
4 A' 1673 1651        
5 A' 1482 1462        
6 A' 1377 1359        
7 A' 1070 1056        
8 A" 1154 1138        
9 A" 1074 1059        

Unscaled Zero Point Vibrational Energy (zpe) 8747.7 cm-1
Scaled (by 0.9869) Zero Point Vibrational Energy (zpe) 8633.1 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)/6-311+G(3df,2p)
ABC
6.57334 1.15386 0.98156

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.589 0.000
N2 0.057 -0.688 0.000
H3 -0.845 1.207 0.000
H4 1.012 1.111 0.000
H5 -0.903 -1.040 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27701.09291.08861.8906
N21.27702.09842.03681.0221
H31.09292.09841.85932.2477
H41.08862.03681.85932.8798
H51.89061.02212.24772.8798

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.143 N2 C1 H3 124.432
N2 C1 H4 118.649 H3 C1 H4 116.920
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability