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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP3=FULL/6-31G*

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/6-31G*
 hartrees
Energy at 0K-94.337545
Energy at 298.15K-94.340531
HF Energy-94.027182
Nuclear repulsion energy32.846303
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/6-31G*
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' 3476 3261 3.83      
2 A' 3230 3031 33.76      
3 A' 3125 2932 33.10      
4 A' 1761 1652 15.82      
5 A' 1540 1445 4.24      
6 A' 1425 1337 41.02      
7 A' 1105 1037 37.78      
8 A" 1196 1122 53.91      
9 A" 1105 1037 14.51      

Unscaled Zero Point Vibrational Energy (zpe) 8980.8 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 8426.7 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/6-31G*
ABC
6.59139 1.15636 0.98377

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.587 0.000
N2 0.056 -0.686 0.000
H3 -0.838 1.221 0.000
H4 1.011 1.114 0.000
H5 -0.900 -1.053 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27281.09651.09091.8974
N21.27282.10642.03791.0234
H31.09652.10641.85242.2743
H41.09092.03791.85242.8887
H51.89741.02342.27432.8887

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.983 N2 C1 H3 125.340
N2 C1 H4 118.917 H3 C1 H4 115.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability