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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=FULL/6-311G*

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/6-311G*
 hartrees
Energy at 0K-94.387829
Energy at 298.15K 
HF Energy-94.047903
Nuclear repulsion energy32.805454
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/6-311G*
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' 3495 3311 1.84      
2 A' 3208 3038 33.77      
3 A' 3091 2928 41.72      
4 A' 1693 1603 10.11      
5 A' 1513 1433 4.12      
6 A' 1412 1338 41.03      
7 A' 1103 1045 37.50      
8 A" 1195 1132 57.06      
9 A" 1098 1040 14.51      

Unscaled Zero Point Vibrational Energy (zpe) 8904.1 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 8433.1 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/6-311G*
ABC
6.57289 1.15254 0.98060

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.589 0.000
N2 0.056 -0.689 0.000
H3 -0.839 1.219 0.000
H4 1.015 1.105 0.000
H5 -0.905 -1.032 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27771.09471.08921.8847
N21.27772.10782.03451.0208
H31.09472.10781.85712.2527
H41.08922.03451.85712.8734
H51.88471.02082.25272.8734

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.651 N2 C1 H3 125.181
N2 C1 H4 118.312 H3 C1 H4 116.507
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability