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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: B2PLYP=FULL/6-31G*

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=FULL/6-31G*
 hartrees
Energy at 0K-94.520447
Energy at 298.15K 
HF Energy-94.421939
Nuclear repulsion energy32.826329
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=FULL/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' 3442 3264 5.18      
2 A' 3195 3030 38.62      
3 A' 3087 2928 45.72      
4 A' 1725 1636 19.64      
5 A' 1524 1446 4.65      
6 A' 1402 1330 43.68      
7 A' 1092 1035 37.81      
8 A" 1185 1124 51.80      
9 A" 1100 1043 10.98      

Unscaled Zero Point Vibrational Energy (zpe) 8875.7 cm-1
Scaled (by 0.9484) Zero Point Vibrational Energy (zpe) 8417.7 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 B2PLYP=FULL/6-31G*
ABC
6.59670 1.15425 0.98236

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.587 0.000
N2 0.056 -0.688 0.000
H3 -0.835 1.224 0.000
H4 1.013 1.109 0.000
H5 -0.907 -1.040 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27421.09551.09011.8901
N21.27422.10882.03541.0250
H31.09552.10881.85182.2646
H41.09012.03541.85182.8812
H51.89011.02502.26462.8812

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.105 N2 C1 H3 125.551
N2 C1 H4 118.620 H3 C1 H4 115.829
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability