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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=FULL/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-94.346018
Energy at 298.15K 
HF Energy-94.037437
Nuclear repulsion energy32.587849
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/cc-pVDZ
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' 3460 3288 1.24      
2 A' 3208 3049 35.21      
3 A' 3096 2942 37.90      
4 A' 1686 1603 11.79      
5 A' 1490 1416 1.93      
6 A' 1378 1310 37.45      
7 A' 1074 1021 33.81      
8 A" 1178 1120 45.75      
9 A" 1085 1031 11.31      

Unscaled Zero Point Vibrational Energy (zpe) 8827.6 cm-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 8389.7 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/cc-pVDZ
ABC
6.42979 1.14089 0.96896

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.590 0.000
N2 0.057 -0.695 0.000
H3 -0.842 1.231 0.000
H4 1.024 1.114 0.000
H5 -0.922 -1.020 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28481.10441.09991.8838
N21.28482.12542.05111.0312
H31.10442.12541.87012.2519
H41.09992.05111.87012.8876
H51.88381.03122.25192.8876

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 108.360 N2 C1 H3 125.472
N2 C1 H4 118.449 H3 C1 H4 116.079
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability