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All results from a given calculation for CH2NH (Methanimine)

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

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/6-31G**
 hartrees
Energy at 0K-94.035706
Energy at 298.15K 
HF Energy-94.035706
Nuclear repulsion energy33.364836
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/6-31G**
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' 3722 3360 0.07      
2 A' 3316 2993 46.24      
3 A' 3219 2905 40.53      
4 A' 1898 1713 38.59      
5 A' 1620 1462 11.38      
6 A' 1487 1342 51.15      
7 A' 1158 1045 41.66      
8 A" 1266 1143 62.29      
9 A" 1224 1105 10.69      

Unscaled Zero Point Vibrational Energy (zpe) 9454.6 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 8533.8 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 HF/6-31G**
ABC
6.79285 1.19395 1.01546

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.055 0.576 0.000
N2 0.055 -0.674 0.000
H3 -0.838 1.193 0.000
H4 0.998 1.105 0.000
H5 -0.881 -1.042 0.000

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5
C11.25001.08501.08101.8696
N21.25002.06902.01311.0060
H31.08502.06901.83792.2353
H41.08102.01311.83792.8531
H51.86961.00602.23532.8531

picture of Methanimine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H5 111.484 N2 C1 H3 124.621
N2 C1 H4 119.280 H3 C1 H4 116.099
Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.010      
2 N -0.508      
3 H 0.106      
4 H 0.128      
5 H 0.264      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.538 1.598 0.000 2.217
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -11.556 2.104 0.000
y 2.104 -12.478 0.000
z 0.000 0.000 -13.441
Traceless
 xyz
x 1.404 2.104 0.000
y 2.104 0.020 0.000
z 0.000 0.000 -1.424
Polar
3z2-r2-2.849
x2-y20.923
xy2.104
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 2.424 0.279 0.000
y 0.279 3.691 0.000
z 0.000 0.000 1.165


<r2> (average value of r2) Å2
<r2> 19.215
(<r2>)1/2 4.384