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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCD/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 CCD/6-311G*
 hartrees
Energy at 0K-94.367846
Energy at 298.15K 
HF Energy-94.048180
Nuclear repulsion energy32.853542
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 CCD/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' 3473 3317 4.40      
2 A' 3170 3027 34.78      
3 A' 3064 2927 37.19      
4 A' 1729 1651 11.94      
5 A' 1516 1448 5.20      
6 A' 1428 1364 39.74      
7 A' 1106 1056 33.68      
8 A" 1193 1140 52.82      
9 A" 1092 1043 17.37      

Unscaled Zero Point Vibrational Energy (zpe) 8885.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 8486.1 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 CCD/6-311G*
ABC
6.55681 1.15850 0.98454

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.586 0.000
N2 0.056 -0.687 0.000
H3 -0.843 1.215 0.000
H4 1.015 1.109 0.000
H5 -0.904 -1.034 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27321.09701.09211.8841
N21.27322.10342.03551.0217
H31.09702.10341.86142.2499
H41.09212.03551.86142.8772
H51.88411.02172.24992.8772

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.887 N2 C1 H3 124.946
N2 C1 H4 118.567 H3 C1 H4 116.487
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability