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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: B2PLYP=FULLultrafine/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at B2PLYP=FULLultrafine/6-311G**
 hartrees
Energy at 0K-94.568603
Energy at 298.15K 
HF Energy-94.451242
Nuclear repulsion energy32.900779
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 B2PLYP=FULLultrafine/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A' 3460 3460 1.48      
2 A' 3150 3150 38.43      
3 A' 3046 3046 48.92      
4 A' 1700 1700 16.62      
5 A' 1505 1505 5.34      
6 A' 1391 1391 42.48      
7 A' 1086 1086 35.02      
8 A" 1182 1182 49.33      
9 A" 1101 1101 13.27      

Unscaled Zero Point Vibrational Energy (zpe) 8810.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8810.2 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 B2PLYP=FULLultrafine/6-311G**
ABC
6.58890 1.16139 0.98736

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.585 0.000
N2 0.056 -0.686 0.000
H3 -0.838 1.217 0.000
H4 1.013 1.107 0.000
H5 -0.905 -1.033 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27101.09481.08981.8825
N21.27102.10222.03191.0219
H31.09482.10221.85462.2510
H41.08982.03191.85462.8738
H51.88251.02192.25102.8738

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.889 N2 C1 H3 125.219
N2 C1 H4 118.587 H3 C1 H4 116.194
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability