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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3/6-31+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 MP3/6-31+G**
 hartrees
Energy at 0K-94.356972
Energy at 298.15K 
HF Energy-94.034626
Nuclear repulsion energy32.905580
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 MP3/6-31+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' 3551 3304 3.92      
2 A' 3266 3039 36.88      
3 A' 3159 2940 33.37      
4 A' 1765 1643 16.28      
5 A' 1547 1439 3.48      
6 A' 1423 1324 38.86      
7 A' 1104 1027 37.50      
8 A" 1202 1119 50.08      
9 A" 1112 1035 11.34      

Unscaled Zero Point Vibrational Energy (zpe) 9064.5 cm-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 8434.5 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 MP3/6-31+G**
ABC
6.63992 1.15847 0.98637

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.586 0.000
N2 0.056 -0.686 0.000
H3 -0.834 1.217 0.000
H4 1.006 1.112 0.000
H5 -0.898 -1.043 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27251.09101.08581.8878
N21.27252.10102.03401.0186
H31.09102.10101.84322.2604
H41.08582.03401.84322.8756
H51.88781.01862.26042.8756

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.482 N2 C1 H3 125.306
N2 C1 H4 118.976 H3 C1 H4 115.718
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability