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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD(T)/aug-cc-pVDZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/aug-cc-pVDZ
 hartrees
Energy at 0K-94.397419
Energy at 298.15K 
HF Energy-94.044853
Nuclear repulsion energy32.454631
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 CCSD(T)/aug-cc-pVDZ
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' 3406 3278        
2 A' 3158 3040        
3 A' 3048 2934        
4 A' 1651 1590        
5 A' 1464 1409        
6 A' 1370 1319        
7 A' 1062 1022        
8 A" 1137 1094        
9 A" 1056 1017        

Unscaled Zero Point Vibrational Energy (zpe) 8676.1 cm-1
Scaled (by 0.9625) Zero Point Vibrational Energy (zpe) 8350.7 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 CCSD(T)/aug-cc-pVDZ
ABC
6.41106 1.12895 0.95991

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.596 0.000
N2 0.057 -0.697 0.000
H3 -0.854 1.222 0.000
H4 1.025 1.121 0.000
H5 -0.915 -1.041 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.29231.10551.10071.9039
N21.29232.12392.05871.0316
H31.10552.12391.88112.2641
H41.10072.05871.88112.9046
H51.90391.03162.26412.9046

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.511 N2 C1 H3 124.514
N2 C1 H4 118.484 H3 C1 H4 117.002
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability