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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=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 MP2=FULL/3-21G*
 hartrees
Energy at 0K-93.699699
Energy at 298.15K 
HF Energy-93.491977
Nuclear repulsion energy32.423510
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/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' 3291 3120 17.25      
2 A' 3194 3028 34.12      
3 A' 3076 2916 40.04      
4 A' 1681 1593 3.00      
5 A' 1508 1429 0.53      
6 A' 1379 1307 53.50      
7 A' 1115 1057 53.65      
8 A" 1199 1136 53.85      
9 A" 1120 1062 15.71      

Unscaled Zero Point Vibrational Energy (zpe) 8780.6 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 8324.0 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 MP2=FULL/3-21G*
ABC
6.66920 1.11359 0.95425

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.599 0.000
N2 0.055 -0.696 0.000
H3 -0.825 1.249 0.000
H4 1.012 1.116 0.000
H5 -0.905 -1.088 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.29541.09401.08701.9418
N21.29542.13512.04911.0376
H31.09402.13511.84112.3389
H41.08702.04911.84112.9213
H51.94181.03762.33892.9213

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 112.211 N2 C1 H3 126.445
N2 C1 H4 118.394 H3 C1 H4 115.161
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability