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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2/6-31G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at MP2/6-31G
 hartrees
Energy at 0K-94.184871
Energy at 298.15K 
HF Energy-93.977986
Nuclear repulsion energy32.300698
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 MP2/6-31G
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' 3373 3227 15.85      
2 A' 3225 3086 35.15      
3 A' 3089 2956 42.42      
4 A' 1670 1598 4.93      
5 A' 1503 1438 1.09      
6 A' 1378 1319 45.80      
7 A' 1093 1046 53.27      
8 A" 1186 1134 65.79      
9 A" 1110 1062 13.36      

Unscaled Zero Point Vibrational Energy (zpe) 8813.3 cm-1
Scaled (by 0.9568) Zero Point Vibrational Energy (zpe) 8432.6 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 MP2/6-31G
ABC
6.64214 1.10276 0.94574

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.605 0.000
N2 0.055 -0.698 0.000
H3 -0.836 1.245 0.000
H4 1.015 1.118 0.000
H5 -0.896 -1.103 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.30301.09701.08901.9545
N21.30302.13782.05481.0338
H31.09702.13781.85542.3483
H41.08902.05481.85542.9303
H51.95451.03382.34832.9303

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 113.013 N2 C1 H3 125.714
N2 C1 H4 118.134 H3 C1 H4 116.152
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability