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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: CCSD/6-311G**

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/6-311G**
 hartrees
Energy at 0K-94.396370
Energy at 298.15K 
HF Energy-94.055097
Nuclear repulsion energy32.812405
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/6-311G**
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' 3474 3474 2.54      
2 A' 3170 3170 34.85      
3 A' 3070 3070 38.64      
4 A' 1712 1712 13.87      
5 A' 1511 1511 4.27      
6 A' 1411 1411 37.46      
7 A' 1091 1091 32.66      
8 A" 1181 1181 45.82      
9 A" 1093 1093 12.22      

Unscaled Zero Point Vibrational Energy (zpe) 8855.8 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 8855.8 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/6-311G**
ABC
6.53422 1.15572 0.98203

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.057 0.587 0.000
N2 0.057 -0.689 0.000
H3 -0.842 1.215 0.000
H4 1.015 1.111 0.000
H5 -0.910 -1.024 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.27611.09651.09181.8787
N21.27612.10572.03881.0231
H31.09652.10571.85962.2401
H41.09182.03881.85962.8742
H51.87871.02312.24012.8742

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 109.096 N2 C1 H3 124.960
N2 C1 H4 118.660 H3 C1 H4 116.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability