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All results from a given calculation for CH3NH3 (methyl ammonium radical)

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

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at HF/6-311G**
 hartrees
Energy at 0K-95.699959
Energy at 298.15K-95.707209
HF Energy-95.699959
Nuclear repulsion energy47.975668
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/6-311G**
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A1 3212 2918 40.44      
2 A1 3078 2796 3.31      
3 A1 1523 1384 31.40      
4 A1 1422 1292 244.07      
5 A1 1024 930 55.60      
6 A2 311 283 0.00      
7 E 3304 3002 0.71      
7 E 3304 3002 0.71      
8 E 2487 2259 11662.15      
8 E 2487 2259 11662.15      
9 E 1610 1463 0.29      
9 E 1610 1463 0.29      
10 E 1553 1411 123.41      
10 E 1553 1411 123.41      
11 E 1333 1211 97.93      
11 E 1333 1211 97.93      
12 E 934 848 349.86      
12 E 934 848 349.86      

Unscaled Zero Point Vibrational Energy (zpe) 16504.9 cm-1
Scaled (by 0.9085) Zero Point Vibrational Energy (zpe) 14994.7 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/6-311G**
ABC
2.80537 0.68377 0.68377

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.788
N2 0.000 0.000 0.698
H3 0.000 -1.025 -1.130
H4 -0.887 0.512 -1.130
H5 0.887 0.512 -1.130
H6 0.000 0.968 1.078
H7 -0.839 -0.484 1.078
H8 0.839 -0.484 1.078

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.48621.07991.07991.07992.10272.10272.1027
N21.48622.09512.09512.09511.04041.04041.0404
H31.07992.09511.77451.77452.97422.42272.4227
H41.07992.09511.77451.77452.42272.42272.9742
H51.07992.09511.77451.77452.42272.97422.4227
H62.10271.04042.97422.42272.42271.67731.6773
H72.10271.04042.42272.42272.97421.67731.6773
H82.10271.04042.42272.97422.42271.67731.6773

picture of methyl ammonium radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 111.438 C1 N2 H7 111.438
C1 N2 H8 111.438 N2 C1 H3 108.426
N2 C1 H4 108.426 N2 C1 H5 108.426
H3 C1 H4 110.496 H3 C1 H5 110.496
H4 C1 H5 110.496 H6 N2 H7 107.435
H6 N2 H8 107.435 H7 N2 H8 107.435
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.047      
2 N -0.069      
3 H 0.099      
4 H 0.099      
5 H 0.099      
6 H -0.061      
7 H -0.061      
8 H -0.061      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.000 0.000 -2.073 2.073
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -18.431 0.000 0.000
y 0.000 -18.431 0.000
z 0.000 0.000 -18.836
Traceless
 xyz
x 0.202 0.000 0.000
y 0.000 0.202 0.000
z 0.000 0.000 -0.405
Polar
3z2-r2-0.810
x2-y20.000
xy0.000
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 20.435 0.000 0.000
y 0.000 20.435 0.000
z 0.000 0.000 7.546


<r2> (average value of r2) Å2
<r2> 32.012
(<r2>)1/2 5.658