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All results from a given calculation for CH2NH (Methanimine)

using model chemistry: HF/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at HF/6-31+G**
 hartrees
Energy at 0K-94.040198
Energy at 298.15K-94.043215
HF Energy-94.040198
Nuclear repulsion energy33.336416
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 HF/6-31+G**
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' 3734 3377 1.34      
2 A' 3327 3009 35.06      
3 A' 3224 2915 41.73      
4 A' 1880 1700 40.68      
5 A' 1614 1459 12.56      
6 A' 1478 1337 39.63      
7 A' 1149 1039 40.70      
8 A" 1256 1135 66.85      
9 A" 1224 1107 13.26      

Unscaled Zero Point Vibrational Energy (zpe) 9443.0 cm-1
Scaled (by 0.9042) Zero Point Vibrational Energy (zpe) 8538.3 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 HF/6-31+G**
ABC
6.79581 1.19078 1.01324

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31+G**

Point Group is Cs

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.073      
2 N -0.432      
3 H 0.112      
4 H 0.132      
5 H 0.260      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.646 1.756 0.000 2.407
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.758 2.296 -0.001
y 2.296 -12.771 -0.011
z -0.001 -0.011 -13.896
Traceless
 xyz
x 1.576 2.296 -0.001
y 2.296 0.056 -0.011
z -0.001 -0.011 -1.632
Polar
3z2-r2-3.263
x2-y21.013
xy2.296
xz-0.001
yz-0.011


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.548 0.146 0.001
y 0.146 4.079 0.001
z 0.001 0.001 1.840


<r2> (average value of r2) Å2
<r2> 19.432
(<r2>)1/2 4.408