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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CID/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 CID/cc-pVDZ
 hartrees
Energy at 0K-94.336315
Energy at 298.15K 
HF Energy-94.038663
Nuclear repulsion energy32.814456
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 CID/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' 3527 3259 1.20      
2 A' 3233 2988 36.18      
3 A' 3131 2893 33.18      
4 A' 1773 1638 18.94      
5 A' 1524 1408 4.31      
6 A' 1418 1310 40.09      
7 A' 1099 1016 32.24      
8 A" 1200 1109 45.60      
9 A" 1116 1032 13.23      

Unscaled Zero Point Vibrational Energy (zpe) 9010.8 cm-1
Scaled (by 0.924) Zero Point Vibrational Energy (zpe) 8326.0 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 CID/cc-pVDZ
ABC
6.48986 1.15917 0.98350

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.585 0.000
N2 0.057 -0.688 0.000
H3 -0.846 1.217 0.000
H4 1.019 1.113 0.000
H5 -0.912 -1.025 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27251.10181.09791.8791
N21.27252.10762.04201.0261
H31.10182.10761.86742.2433
H41.09792.04201.86742.8816
H51.87911.02612.24332.8816

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.210 N2 C1 H3 125.016
N2 C1 H4 118.787 H3 C1 H4 116.197
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability