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

using model chemistry: MP3=FULL/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP3=FULL/6-31G**
 hartrees
Energy at 0K-96.032993
Energy at 298.15K-96.040046
HF Energy-95.645277
Nuclear repulsion energy47.295364
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 MP3=FULL/6-31G**
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 3176 3176 31.67      
2 A1 2651 2651 66.57      
3 A1 1390 1390 85.49      
4 A1 1177 1177 27.05      
5 A1 892 892 34.68      
6 A2 301 301 0.00      
7 E 3282 3282 12.94      
7 E 3282 3282 12.94      
8 E 2115 2115 1820.40      
8 E 2115 2115 1820.40      
9 E 1552 1552 10.27      
9 E 1552 1552 10.27      
10 E 1267 1267 2.28      
10 E 1267 1267 2.28      
11 E 1014 1014 382.53      
11 E 1014 1014 382.53      
12 E 881 881 27.75      
12 E 881 881 27.75      

Unscaled Zero Point Vibrational Energy (zpe) 14904.3 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 14904.3 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 MP3=FULL/6-31G**
ABC
2.64788 0.67458 0.67458

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.793
N2 0.000 0.000 0.708
H3 0.000 -1.031 -1.126
H4 -0.893 0.515 -1.126
H5 0.893 0.515 -1.126
H6 0.000 1.022 1.060
H7 -0.885 -0.511 1.060
H8 0.885 -0.511 1.060

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50151.08311.08311.08312.11632.11632.1163
N21.50152.10412.10412.10411.08041.08041.0804
H31.08312.10411.78511.78512.99862.41522.4152
H41.08312.10411.78511.78512.41522.41522.9986
H51.08312.10411.78511.78512.41522.99862.4152
H62.11631.08042.99862.41522.41521.76931.7693
H72.11631.08042.41522.41522.99861.76931.7693
H82.11631.08042.41522.99862.41521.76931.7693

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 109.008 C1 N2 H7 109.008
C1 N2 H8 109.008 N2 C1 H3 107.904
N2 C1 H4 107.904 N2 C1 H5 107.904
H3 C1 H4 110.992 H3 C1 H5 110.992
H4 C1 H5 110.992 H6 N2 H7 109.931
H6 N2 H8 109.931 H7 N2 H8 109.931
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability