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

using model chemistry: MP4/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP4/6-311G**
 hartrees
Energy at 0K-96.107952
Energy at 298.15K-96.115098
HF Energy-95.698091
Nuclear repulsion energy47.236877
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 MP4/6-311G**
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 3075 2982        
2 A1 2790 2705        
3 A1 1376 1335        
4 A1 1266 1228        
5 A1 927 899        
6 A2 308 298        
7 E 3180 3084        
7 E 3180 3084        
8 E 2507 2431        
8 E 2506 2430        
9 E 1495 1450        
9 E 1495 1450        
10 E 1368 1327        
10 E 1367 1325        
11 E 1218 1181        
11 E 1218 1181        
12 E 871 845        
12 E 871 845        

Unscaled Zero Point Vibrational Energy (zpe) 15507.8 cm-1
Scaled (by 0.9697) Zero Point Vibrational Energy (zpe) 15037.9 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 MP4/6-311G**
ABC
2.67849 0.66744 0.66744

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP4/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.800
N2 0.000 0.000 0.708
H3 0.000 -1.041 -1.132
H4 -0.901 0.520 -1.132
H5 0.901 0.520 -1.132
H6 0.000 0.999 1.079
H7 -0.865 -0.500 1.079
H8 0.865 -0.500 1.079

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50861.09231.09231.09232.12882.12882.1288
N21.50862.11452.11452.11451.06601.06601.0660
H31.09232.11451.80241.80243.00882.43582.4358
H41.09232.11451.80241.80242.43582.43583.0088
H51.09232.11451.80241.80242.43583.00882.4358
H62.12881.06603.00882.43582.43581.73101.7310
H72.12881.06602.43582.43583.00881.73101.7310
H82.12881.06602.43583.00882.43581.73101.7310

picture of methyl ammonium radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability