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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3=FULL/3-21G*

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/3-21G*
 hartrees
Energy at 0K-93.708320
Energy at 298.15K 
HF Energy-93.492920
Nuclear repulsion energy32.569127
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/3-21G*
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' 3305 3305 17.91      
2 A' 3179 3179 34.67      
3 A' 3071 3071 33.92      
4 A' 1702 1702 4.14      
5 A' 1536 1536 0.94      
6 A' 1414 1414 60.37      
7 A' 1119 1119 49.34      
8 A" 1200 1200 51.00      
9 A" 1108 1108 20.48      

Unscaled Zero Point Vibrational Energy (zpe) 8817.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8817.3 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/3-21G*
ABC
6.69088 1.12644 0.96412

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.595 0.000
N2 0.055 -0.691 0.000
H3 -0.829 1.240 0.000
H4 1.010 1.118 0.000
H5 -0.899 -1.092 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.28591.09451.08801.9386
N21.28592.12352.04491.0355
H31.09452.12351.84292.3328
H41.08802.04491.84292.9202
H51.93861.03552.33282.9202

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 112.804 N2 C1 H3 126.075
N2 C1 H4 118.714 H3 C1 H4 115.211
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability