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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD(T)=FULL/daug-cc-pVTZ

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)=FULL/daug-cc-pVTZ
 hartrees
Energy at 0K-94.517415
Energy at 298.15K 
HF Energy-94.069488
Nuclear repulsion energy32.920572
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)=FULL/daug-cc-pVTZ
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' 3457 3457        
2 A' 3145 3145        
3 A' 3063 3063        
4 A' 1683 1683        
5 A' 1484 1484        
6 A' 1379 1379        
7 A' 1068 1068        
8 A" 1154 1154        
9 A" 1085 1085        

Unscaled Zero Point Vibrational Energy (zpe) 8759.2 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8759.2 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 CCSD(T)=FULL/daug-cc-pVTZ
ABC
6.62427 1.16064 0.98760

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.056 0.587 0.000
N2 0.056 -0.685 0.000
H3 -0.842 1.204 0.000
H4 1.008 1.108 0.000
H5 -0.899 -1.039 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27291.08931.08481.8863
N21.27292.09202.03031.0189
H31.08932.09201.85242.2435
H41.08482.03031.85242.8717
H51.88631.01892.24352.8717

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 110.286 N2 C1 H3 124.470
N2 C1 H4 118.665 H3 C1 H4 116.865
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability