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

using model chemistry: MP2/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/6-311G**
 hartrees
Energy at 0K-96.067449
Energy at 298.15K-96.074608
HF Energy-95.698540
Nuclear repulsion energy47.380627
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 MP2/6-311G**
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 3108 2953 55.17      
2 A1 2824 2684 30.60      
3 A1 1385 1316 84.89      
4 A1 1264 1201 200.36      
5 A1 944 897 45.16      
6 A2 313 297 0.00      
7 E 3222 3061 9.49      
7 E 3222 3061 9.49      
8 E 2558 2430 1607.92      
8 E 2558 2430 1607.93      
9 E 1505 1430 4.05      
9 E 1505 1430 4.05      
10 E 1369 1301 3.46      
10 E 1369 1301 3.46      
11 E 1220 1159 40.46      
11 E 1220 1159 40.46      
12 E 876 832 62.76      
12 E 876 832 62.76      

Unscaled Zero Point Vibrational Energy (zpe) 15667.6 cm-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 14887.4 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 MP2/6-311G**
ABC
2.69393 0.67201 0.67201

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.797
N2 0.000 0.000 0.705
H3 0.000 -1.037 -1.129
H4 -0.898 0.519 -1.129
H5 0.898 0.519 -1.129
H6 0.000 0.997 1.077
H7 -0.863 -0.498 1.077
H8 0.863 -0.498 1.077

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50261.08911.08911.08912.12292.12292.1229
N21.50262.10752.10752.10751.06401.06401.0640
H31.08912.10751.79651.79653.00092.42972.4297
H41.08912.10751.79651.79652.42972.42973.0009
H51.08912.10751.79651.79652.42973.00092.4297
H62.12291.06403.00092.42972.42971.72671.7267
H72.12291.06402.42972.42973.00091.72671.7267
H82.12291.06402.42973.00092.42971.72671.7267

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 110.447 C1 N2 H7 110.447
C1 N2 H8 110.447 N2 C1 H3 107.752
N2 C1 H4 107.752 N2 C1 H5 107.752
H3 C1 H4 111.134 H3 C1 H5 111.134
H4 C1 H5 111.134 H6 N2 H7 108.478
H6 N2 H8 108.478 H7 N2 H8 108.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability