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

using model chemistry: MP2=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 MP2=FULL/6-31G**
 hartrees
Energy at 0K-96.009540
Energy at 298.15K-96.016586
HF Energy-95.645084
Nuclear repulsion energy47.224080
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/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 3166 2959 34.46      
2 A1 2628 2456 69.52      
3 A1 1368 1279 98.81      
4 A1 1153 1078 29.67      
5 A1 868 811 28.54      
6 A2 304 284 0.00      
7 E 3285 3070 13.19      
7 E 3285 3070 13.19      
8 E 2238 2091 1297.74      
8 E 2238 2091 1297.74      
9 E 1545 1444 7.94      
9 E 1545 1444 7.94      
10 E 1251 1169 4.43      
10 E 1251 1169 4.43      
11 E 1031 963 226.46      
11 E 1031 963 226.46      
12 E 871 813 12.88      
12 E 871 813 12.88      

Unscaled Zero Point Vibrational Energy (zpe) 14964.2 cm-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 13982.5 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/6-31G**
ABC
2.63608 0.67295 0.67295

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.795
N2 0.000 0.000 0.709
H3 0.000 -1.032 -1.125
H4 -0.894 0.516 -1.125
H5 0.894 0.516 -1.125
H6 0.000 1.025 1.061
H7 -0.887 -0.512 1.061
H8 0.887 -0.512 1.061

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50401.08361.08361.08362.12022.12022.1202
N21.50402.10432.10432.10431.08341.08341.0834
H31.08362.10431.78781.78783.00152.41592.4159
H41.08362.10431.78781.78782.41592.41593.0015
H51.08362.10431.78781.78782.41593.00152.4159
H62.12021.08343.00152.41592.41591.77461.7746
H72.12021.08342.41592.41593.00151.77461.7746
H82.12021.08342.41593.00152.41591.77461.7746

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 108.974 C1 N2 H7 108.974
C1 N2 H8 108.974 N2 C1 H3 107.720
N2 C1 H4 107.720 N2 C1 H5 107.720
H3 C1 H4 111.165 H3 C1 H5 111.165
H4 C1 H5 111.165 H6 N2 H7 109.964
H6 N2 H8 109.964 H7 N2 H8 109.964
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability