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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP4/aug-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 MP4/aug-cc-pVTZ
 hartrees
Energy at 0K-94.481491
Energy at 298.15K 
HF Energy-94.068484
Nuclear repulsion energy32.756201
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 MP4/aug-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' 3432 3340        
2 A' 3152 3067        
3 A' 3048 2966        
4 A' 1649 1605        
5 A' 1469 1429        
6 A' 1367 1330        
7 A' 1062 1033        
8 A" 1150 1119        
9 A" 1070 1041        

Unscaled Zero Point Vibrational Energy (zpe) 8698.4 cm-1
Scaled (by 0.9732) Zero Point Vibrational Energy (zpe) 8465.3 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 MP4/aug-cc-pVTZ
ABC
6.55593 1.14880 0.97751

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.591 0.000
N2 0.057 -0.690 0.000
H3 -0.845 1.210 0.000
H4 1.013 1.111 0.000
H5 -0.905 -1.038 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28081.09311.08861.8917
N21.28082.10242.03871.0229
H31.09312.10241.86052.2484
H41.08862.03871.86052.8803
H51.89171.02292.24842.8803

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.901 N2 C1 H3 124.465
N2 C1 H4 118.506 H3 C1 H4 117.030
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability