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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-94.408034
Energy at 298.15K 
HF Energy-94.041330
Nuclear repulsion energy32.933130
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 CCD/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' 3513 3327 0.17      
2 A' 3211 3042 26.66      
3 A' 3112 2948 27.20      
4 A' 1736 1644 13.62      
5 A' 1517 1437 3.95      
6 A' 1400 1326 41.24      
7 A' 1089 1032 36.42      
8 A" 1190 1128 44.73      
9 A" 1107 1048 12.08      

Unscaled Zero Point Vibrational Energy (zpe) 8937.8 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 8465.9 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 CCD/6-31G(2df,p)
ABC
6.60814 1.16322 0.98911

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.585 0.000
N2 0.056 -0.685 0.000
H3 -0.840 1.210 0.000
H4 1.010 1.110 0.000
H5 -0.903 -1.033 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27031.09231.08861.8813
N21.27032.09632.03261.0204
H31.09232.09631.85242.2443
H41.08862.03261.85242.8727
H51.88131.02042.24432.8727

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.953 N2 C1 H3 124.900
N2 C1 H4 118.817 H3 C1 H4 116.282
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability