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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: G3

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at G3
 hartrees
Energy at 0K-94.554862
Energy at 298.15K-94.550988
HF Energy-94.028462
Nuclear repulsion energy33.366164
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 HF/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' 3714 3500 0.38      
2 A' 3349 3155 46.15      
3 A' 3251 3063 42.49      
4 A' 1900 1790 39.64      
5 A' 1628 1534 10.99      
6 A' 1498 1411 50.50      
7 A' 1162 1095 40.81      
8 A" 1273 1200 62.17      
9 A" 1223 1152 10.74      

Unscaled Zero Point Vibrational Energy (zpe) 9498.7 cm-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 8949.7 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*
ABC
6.57491 1.14573 0.97570

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.589 0.000
N2 0.056 -0.689 0.000
H3 -0.835 1.229 0.000
H4 1.012 1.113 0.000
H5 -0.901 -1.055 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27811.09681.09051.9024
N21.27812.11452.04021.0242
H31.09682.11451.85082.2850
H41.09052.04021.85082.8917
H51.90241.02422.28502.8917

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 111.494 N2 C1 H3 124.686
N2 C1 H4 119.255 H3 C1 H4 116.059
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability