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

using model chemistry: MP2=FULL/3-21G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2=FULL/3-21G*
 hartrees
Energy at 0K-95.321598
Energy at 298.15K-95.328140
HF Energy-95.092996
Nuclear repulsion energy45.779557
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 MP2=FULL/3-21G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
(Å4/u)
Dep P Dep U
1 A1 3128 2966 16.18      
2 A1 2319 2198 161.31      
3 A1 1344 1274 156.94      
4 A1 1068 1013 1.81      
5 A1 614 582 20.21      
6 A2 259 245 0.00      
7 E 3231 3063 13.74      
7 E 3231 3063 13.74      
8 E 1731 1641 1716.71      
8 E 1731 1641 1716.71      
9 E 1576 1494 15.81      
9 E 1576 1494 15.81      
10 E 1171 1110 5.93      
10 E 1171 1110 5.93      
11 E 845 801 76.76      
11 E 845 801 76.76      
12 E 598 567 1374.62      
12 E 598 567 1374.62      

Unscaled Zero Point Vibrational Energy (zpe) 13516.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 12813.9 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 MP2=FULL/3-21G*
ABC
2.50483 0.62500 0.62500

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.834
N2 0.000 0.000 0.742
H3 0.000 -1.042 -1.150
H4 -0.902 0.521 -1.150
H5 0.902 0.521 -1.150
H6 0.000 1.068 1.087
H7 -0.925 -0.534 1.087
H8 0.925 -0.534 1.087

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.57531.08871.08871.08872.19742.19742.1974
N21.57532.15912.15912.15911.12231.12231.1223
H31.08872.15911.80461.80463.07442.47272.4727
H41.08872.15911.80461.80462.47272.47273.0744
H51.08872.15911.80461.80462.47273.07442.4727
H62.19741.12233.07442.47272.47271.84961.8496
H72.19741.12232.47272.47273.07441.84961.8496
H82.19741.12232.47273.07442.47271.84961.8496

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 107.913 C1 N2 H7 107.913
C1 N2 H8 107.913 N2 C1 H3 106.860
N2 C1 H4 106.860 N2 C1 H5 106.860
H3 C1 H4 111.951 H3 C1 H5 111.951
H4 C1 H5 111.951 H6 N2 H7 110.984
H6 N2 H8 110.984 H7 N2 H8 110.984
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability