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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP4=FULL/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=FULL/cc-pVTZ
 hartrees
Energy at 0K-94.503721
Energy at 298.15K 
HF Energy-94.067109
Nuclear repulsion energy32.894801
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=FULL/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' 3458 3330        
2 A' 3160 3043        
3 A' 3075 2961        
4 A' 1675 1613        
5 A' 1491 1436        
6 A' 1385 1333        
7 A' 1078 1038        
8 A" 1174 1130        
9 A" 1102 1061        

Unscaled Zero Point Vibrational Energy (zpe) 8799.0 cm-1
Scaled (by 0.9629) Zero Point Vibrational Energy (zpe) 8472.6 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 MP4=FULL/cc-pVTZ
ABC
6.61721 1.15837 0.98580

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.588 0.000
N2 0.056 -0.687 0.000
H3 -0.838 1.207 0.000
H4 1.008 1.106 0.000
H5 -0.904 -1.030 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27531.08791.08401.8812
N21.27532.09532.03081.0194
H31.08792.09531.84902.2382
H41.08402.03081.84902.8670
H51.88121.01942.23822.8670

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.622 N2 C1 H3 124.714
N2 C1 H4 118.577 H3 C1 H4 116.709
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability