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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-94.404803
Energy at 298.15K 
HF Energy-94.041099
Nuclear repulsion energy32.894357
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/6-31G(2df,p)
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' 3523 3311 0.06      
2 A' 3235 3041 25.17      
3 A' 3126 2938 29.84      
4 A' 1691 1589 11.41      
5 A' 1508 1418 3.23      
6 A' 1377 1294 40.38      
7 A' 1079 1014 40.16      
8 A" 1188 1117 45.80      
9 A" 1099 1033 10.01      

Unscaled Zero Point Vibrational Energy (zpe) 8912.3 cm-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 8376.7 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 MP2=FULL/6-31G(2df,p)
ABC
6.62036 1.15847 0.98595

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.587 0.000
N2 0.056 -0.687 0.000
H3 -0.835 1.215 0.000
H4 1.010 1.107 0.000
H5 -0.904 -1.031 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27391.09051.08631.8811
N21.27392.10052.03171.0198
H31.09052.10051.84852.2466
H41.08632.03171.84852.8692
H51.88111.01982.24662.8692

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.692 N2 C1 H3 125.159
N2 C1 H4 118.600 H3 C1 H4 116.241
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability