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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: MP2/6-31G(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 MP2/6-31G(2df,p)
 hartrees
Energy at 0K-94.389780
Energy at 298.15K-94.392759
HF Energy-94.040771
Nuclear repulsion energy32.828807
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 MP2/6-31G(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' 3509 3314 0.03      
2 A' 3224 3045 25.49      
3 A' 3116 2943 29.57      
4 A' 1686 1592 11.19      
5 A' 1503 1420 3.15      
6 A' 1377 1300 40.20      
7 A' 1076 1017 38.95      
8 A" 1185 1119 46.02      
9 A" 1099 1038 9.69      

Unscaled Zero Point Vibrational Energy (zpe) 8887.5 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 8394.2 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 MP2/6-31G(2df,p)
ABC
6.59091 1.15392 0.98199

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(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 -0.837 1.220 0.000
H4 1.010 1.112 0.000
H5 -0.899 -1.044 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27331.09411.08921.8900
N21.27332.10492.03621.0197
H31.09412.10491.84962.2649
H41.08922.03621.84962.8801
H51.89001.01972.26492.8801

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.540 N2 C1 H3 125.351
N2 C1 H4 118.847 H3 C1 H4 115.802
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability