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

using model chemistry: MP3/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP3/6-31G*
 hartrees
Energy at 0K-95.972326
Energy at 298.15K-95.979376
HF Energy-95.630101
Nuclear repulsion energy47.031654
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 MP3/6-31G*
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 3142 2950 26.37      
2 A1 2588 2429 56.92      
3 A1 1387 1302 90.19      
4 A1 1180 1108 26.32      
5 A1 892 837 30.10      
6 A2 293 275 0.00      
7 E 3242 3042 11.83      
7 E 3242 3042 11.83      
8 E 2117 1987 1557.90      
8 E 2117 1987 1557.90      
9 E 1542 1447 7.54      
9 E 1542 1447 7.54      
10 E 1268 1190 2.24      
10 E 1268 1190 2.24      
11 E 1065 1000 246.97      
11 E 1065 1000 246.97      
12 E 878 824 26.17      
12 E 878 824 26.17      

Unscaled Zero Point Vibrational Energy (zpe) 14852.1 cm-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 13940.2 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 MP3/6-31G*
ABC
2.61604 0.66831 0.66831

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/6-31G*

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 0.709
H3 0.000 -1.036 -1.133
H4 -0.897 0.518 -1.133
H5 0.897 0.518 -1.133
H6 0.000 1.028 1.071
H7 -0.891 -0.514 1.071
H8 0.891 -0.514 1.071

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50581.08941.08941.08942.13162.13162.1316
N21.50582.11352.11352.11351.08991.08991.0899
H31.08942.11351.79491.79493.01942.43312.4331
H41.08942.11351.79491.79492.43312.43313.0194
H51.08942.11351.79491.79492.43313.01942.4331
H62.13161.08993.01942.43312.43311.78111.7811
H72.13161.08992.43312.43313.01941.78111.7811
H82.13161.08992.43313.01942.43311.78111.7811

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 109.359 C1 N2 H7 109.359
C1 N2 H8 109.359 N2 C1 H3 107.971
N2 C1 H4 107.971 N2 C1 H5 107.971
H3 C1 H4 110.929 H3 C1 H5 110.929
H4 C1 H5 110.929 H6 N2 H7 109.584
H6 N2 H8 109.584 H7 N2 H8 109.584
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability