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

using model chemistry: MP2/6-31G(2df,p)

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/6-31G(2df,p)
 hartrees
Energy at 0K-96.049130
Energy at 298.15K-96.056141
HF Energy-95.648693
Nuclear repulsion energy47.188002
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 MP2/6-31G(2df,p)
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 3133 2959 33.49      
2 A1 2605 2461 69.29      
3 A1 1331 1257 112.25      
4 A1 1130 1067 24.19      
5 A1 863 815 30.73      
6 A2 294 278 0.00      
7 E 3249 3069 11.08      
7 E 3249 3069 11.08      
8 E 2330 2201 673.10      
8 E 2330 2201 673.10      
9 E 1506 1422 6.58      
9 E 1506 1422 6.58      
10 E 1226 1158 6.50      
10 E 1226 1158 6.50      
11 E 1006 950 112.80      
11 E 1006 950 112.80      
12 E 858 810 5.81      
12 E 858 810 5.81      

Unscaled Zero Point Vibrational Energy (zpe) 14852.4 cm-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 14028.1 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 MP2/6-31G(2df,p)
ABC
2.61678 0.67378 0.67378

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.794
N2 0.000 0.000 0.710
H3 0.000 -1.036 -1.123
H4 -0.897 0.518 -1.123
H5 0.897 0.518 -1.123
H6 0.000 1.028 1.055
H7 -0.891 -0.514 1.055
H8 0.891 -0.514 1.055

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50361.08711.08711.08712.11602.11602.1160
N21.50362.10562.10562.10561.08481.08481.0848
H31.08712.10561.79441.79443.00142.41092.4109
H41.08712.10561.79441.79452.41092.41093.0014
H51.08712.10561.79441.79452.41093.00142.4109
H62.11601.08483.00142.41092.41091.78101.7810
H72.11601.08482.41092.41093.00141.78101.7810
H82.11601.08482.41093.00142.41091.78101.7810

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 108.583 C1 N2 H7 108.583
C1 N2 H8 108.583 N2 C1 H3 107.640
N2 C1 H4 107.640 N2 C1 H5 107.640
H3 C1 H4 111.239 H3 C1 H5 111.239
H4 C1 H5 111.239 H6 N2 H7 110.344
H6 N2 H8 110.344 H7 N2 H8 110.344
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability