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

using model chemistry: CCD/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 CCD/6-31G(2df,p)
 hartrees
Energy at 0K-96.075150
Energy at 298.15K-96.082140
HF Energy-95.648772
Nuclear repulsion energy47.207901
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 CCD/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 3127 2962 28.15      
2 A1 2590 2453 62.46      
3 A1 1362 1290 89.15      
4 A1 1149 1089 19.44      
5 A1 884 837 37.70      
6 A2 291 276 0.00      
7 E 3230 3060 8.73      
7 E 3230 3060 8.71      
8 E 2035 1927 1663.16      
8 E 2035 1927 1663.20      
9 E 1513 1433 12.73      
9 E 1513 1433 12.72      
10 E 1244 1179 3.75      
10 E 1244 1179 3.77      
11 E 917 869 451.88      
11 E 917 869 451.93      
12 E 871 825 25.62      
12 E 871 825 25.64      

Unscaled Zero Point Vibrational Energy (zpe) 14511.5 cm-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 13745.3 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 CCD/6-31G(2df,p)
ABC
2.62191 0.67444 0.67444

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.792
N2 0.000 0.000 0.709
H3 0.000 -1.035 -1.127
H4 -0.896 0.518 -1.127
H5 0.896 0.518 -1.127
H6 0.000 1.027 1.057
H7 -0.890 -0.514 1.057
H8 0.890 -0.514 1.057

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50101.08781.08781.08782.11492.11492.1149
N21.50102.10762.10762.10761.08451.08451.0845
H31.08782.10761.79271.79273.00342.41472.4147
H41.08782.10761.79271.79272.41472.41473.0034
H51.08782.10761.79271.79272.41473.00342.4147
H62.11491.08453.00342.41472.41471.77931.7793
H72.11491.08452.41472.41473.00341.77931.7793
H82.11491.08452.41473.00342.41471.77931.7793

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 108.694 C1 N2 H7 108.694
C1 N2 H8 108.694 N2 C1 H3 107.929
N2 C1 H4 107.929 N2 C1 H5 107.929
H3 C1 H4 110.968 H3 C1 H5 110.968
H4 C1 H5 110.968 H6 N2 H7 110.237
H6 N2 H8 110.237 H7 N2 H8 110.237
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability