return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCD/aug-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 CCD/aug-cc-pVDZ
 hartrees
Energy at 0K-94.381812
Energy at 298.15K 
HF Energy-94.045937
Nuclear repulsion energy32.627951
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/aug-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' 3456 3334 1.64      
2 A' 3184 3071 25.21      
3 A' 3078 2969 35.66      
4 A' 1706 1646 13.12      
5 A' 1491 1438 4.86      
6 A' 1386 1336 34.71      
7 A' 1077 1039 31.92      
8 A" 1161 1119 45.23      
9 A" 1087 1048 14.29      

Unscaled Zero Point Vibrational Energy (zpe) 8812.6 cm-1
Scaled (by 0.9645) Zero Point Vibrational Energy (zpe) 8499.8 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/aug-cc-pVDZ
ABC
6.45687 1.14296 0.97106

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.591 0.000
N2 0.057 -0.691 0.000
H3 -0.853 1.215 0.000
H4 1.021 1.118 0.000
H5 -0.910 -1.041 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28281.10331.09901.8974
N21.28282.11242.05081.0282
H31.10332.11241.87702.2568
H41.09902.05081.87702.8972
H51.89741.02822.25682.8972

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.891 N2 C1 H3 124.409
N2 C1 H4 118.663 H3 C1 H4 116.928
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability