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

using model chemistry: MP2/6-31G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/6-31G**
 hartrees
Energy at 0K-96.000802
Energy at 298.15K-96.007843
HF Energy-95.644977
Nuclear repulsion energy47.172497
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**
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 3163 2963 34.48      
2 A1 2625 2459 69.69      
3 A1 1365 1278 98.36      
4 A1 1151 1078 28.97      
5 A1 863 809 27.89      
6 A2 303 284 0.00      
7 E 3281 3073 13.43      
7 E 3281 3073 13.43      
8 E 2244 2102 1258.53      
8 E 2244 2102 1258.53      
9 E 1542 1444 7.61      
9 E 1542 1444 7.61      
10 E 1248 1169 4.78      
10 E 1248 1169 4.78      
11 E 1028 963 219.56      
11 E 1028 963 219.56      
12 E 869 814 11.13      
12 E 869 814 11.13      

Unscaled Zero Point Vibrational Energy (zpe) 14948.6 cm-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 13999.4 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**
ABC
2.63000 0.67146 0.67146

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.796
N2 0.000 0.000 0.710
H3 0.000 -1.033 -1.126
H4 -0.895 0.517 -1.126
H5 0.895 0.517 -1.126
H6 0.000 1.026 1.062
H7 -0.888 -0.513 1.062
H8 0.888 -0.513 1.062

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50591.08471.08471.08472.12242.12242.1224
N21.50592.10652.10652.10651.08451.08451.0845
H31.08472.10651.78991.78993.00442.41792.4179
H41.08472.10651.78991.78992.41792.41793.0044
H51.08472.10651.78991.78992.41793.00442.4179
H62.12241.08453.00442.41792.41791.77661.7766
H72.12241.08452.41792.41793.00441.77661.7766
H82.12241.08452.41793.00442.41791.77661.7766

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 108.952 C1 N2 H7 108.952
C1 N2 H8 108.952 N2 C1 H3 107.693
N2 C1 H4 107.693 N2 C1 H5 107.693
H3 C1 H4 111.189 H3 C1 H5 111.189
H4 C1 H5 111.189 H6 N2 H7 109.986
H6 N2 H8 109.986 H7 N2 H8 109.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability