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

using model chemistry: MP3/TZVP

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/TZVP
 hartrees
Energy at 0K-96.105130
Energy at 298.15K-96.112330
HF Energy-95.715406
Nuclear repulsion energy47.591152
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/TZVP
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 3128 2925 53.55      
2 A1 2938 2748 3.61      
3 A1 1425 1333 41.17      
4 A1 1342 1255 274.60      
5 A1 961 899 45.09      
6 A2 317 297 0.00      
7 E 3230 3021 3.06      
7 E 3230 3021 3.06      
8 E 2706 2531 2091.16      
8 E 2706 2531 2091.16      
9 E 1523 1424 0.13      
9 E 1523 1424 0.13      
10 E 1431 1338 5.35      
10 E 1431 1338 5.35      
11 E 1262 1180 15.40      
11 E 1262 1180 15.40      
12 E 897 839 74.40      
12 E 897 839 74.40      

Unscaled Zero Point Vibrational Energy (zpe) 16103.6 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 15060.1 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/TZVP
ABC
2.74426 0.67415 0.67415

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.796
N2 0.000 0.000 0.704
H3 0.000 -1.032 -1.131
H4 -0.894 0.516 -1.131
H5 0.894 0.516 -1.131
H6 0.000 0.983 1.079
H7 -0.851 -0.491 1.079
H8 0.851 -0.491 1.079

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50021.08551.08551.08552.11662.11662.1166
N21.50022.10612.10612.10611.05181.05181.0518
H31.08552.10611.78811.78812.99092.42932.4293
H41.08552.10611.78811.78812.42932.42932.9909
H51.08552.10611.78811.78812.42932.99092.4293
H62.11661.05182.99092.42932.42931.70231.7023
H72.11661.05182.42932.42932.99091.70231.7023
H82.11661.05182.42932.99092.42931.70231.7023

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 110.855 C1 N2 H7 110.855
C1 N2 H8 110.855 N2 C1 H3 108.005
N2 C1 H4 108.005 N2 C1 H5 108.005
H3 C1 H4 110.896 H3 C1 H5 110.896
H4 C1 H5 110.896 H6 N2 H7 108.053
H6 N2 H8 108.053 H7 N2 H8 108.053
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability