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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=FULL/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2=FULL/6-31+G**
 hartrees
Energy at 0K-94.357514
Energy at 298.15K 
HF Energy-94.038551
Nuclear repulsion energy32.764687
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 MP2=FULL/6-31+G**
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' 3527 3313 1.14      
2 A' 3270 3071 25.29      
3 A' 3147 2955 38.82      
4 A' 1701 1598 14.84      
5 A' 1520 1427 3.84      
6 A' 1390 1306 27.21      
7 A' 1084 1018 38.86      
8 A" 1181 1109 58.43      
9 A" 1106 1039 10.69      

Unscaled Zero Point Vibrational Energy (zpe) 8962.5 cm-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 8417.6 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 MP2=FULL/6-31+G**
ABC
6.60636 1.14643 0.97690

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.592 0.000
N2 0.057 -0.691 0.000
H3 -0.838 1.213 0.000
H4 1.009 1.109 0.000
H5 -0.905 -1.036 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28251.08951.08381.8900
N21.28252.10392.03651.0214
H31.08952.10391.84992.2497
H41.08382.03651.84992.8744
H51.89001.02142.24972.8744

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.715 N2 C1 H3 124.790
N2 C1 H4 118.526 H3 C1 H4 116.684
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability