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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3=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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-94.402528
Energy at 298.15K 
HF Energy-94.048540
Nuclear repulsion energy32.929731
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=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' 3517 3517 3.10      
2 A' 3201 3201 33.61      
3 A' 3094 3094 35.89      
4 A' 1745 1745 13.64      
5 A' 1527 1527 6.07      
6 A' 1436 1436 40.32      
7 A' 1112 1112 34.37      
8 A" 1202 1202 54.16      
9 A" 1100 1100 18.22      

Unscaled Zero Point Vibrational Energy (zpe) 8967.0 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8967.0 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=FULL/6-311G*
ABC
6.59006 1.16362 0.98899

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.585 0.000
N2 0.056 -0.685 0.000
H3 -0.842 1.211 0.000
H4 1.013 1.106 0.000
H5 -0.901 -1.033 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27041.09441.08951.8806
N21.27042.09802.03081.0186
H31.09442.09801.85782.2453
H41.08952.03081.85782.8708
H51.88061.01862.24532.8708

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.996 N2 C1 H3 124.876
N2 C1 H4 118.554 H3 C1 H4 116.570
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability