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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-95.824401
Energy at 298.15K-95.831419
HF Energy-95.594353
Nuclear repulsion energy46.399031
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 3109 2954 27.87      
2 A1 2541 2414 78.62      
3 A1 1392 1322 93.96      
4 A1 1178 1119 53.35      
5 A1 785 746 1.65      
6 A2 277 263 0.00      
7 E 3221 3060 13.30      
7 E 3221 3060 13.30      
8 E 2077 1974 2215.83      
8 E 2077 1974 2215.84      
9 E 1555 1477 5.15      
9 E 1555 1477 5.15      
10 E 1262 1199 2.70      
10 E 1262 1199 2.70      
11 E 1130 1074 273.43      
11 E 1130 1074 273.43      
12 E 867 824 49.38      
12 E 867 824 49.38      

Unscaled Zero Point Vibrational Energy (zpe) 14751.9 cm-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 14015.8 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
2.60088 0.64083 0.64083

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 -0.820
N2 0.000 0.000 0.726
H3 0.000 -1.041 -1.150
H4 -0.902 0.521 -1.150
H5 0.902 0.521 -1.150
H6 0.000 1.029 1.095
H7 -0.891 -0.515 1.095
H8 0.891 -0.515 1.095

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.54581.09231.09231.09232.17372.17372.1737
N21.54582.14532.14532.14531.09331.09331.0933
H31.09232.14531.80361.80363.05372.47182.4718
H41.09232.14531.80361.80362.47182.47183.0537
H51.09232.14531.80361.80362.47183.05372.4718
H62.17371.09333.05372.47182.47181.78271.7827
H72.17371.09332.47182.47183.05371.78271.7827
H82.17371.09332.47183.05372.47181.78271.7827

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 109.715 C1 N2 H7 109.715
C1 N2 H8 109.715 N2 C1 H3 107.576
N2 C1 H4 107.576 N2 C1 H5 107.576
H3 C1 H4 111.298 H3 C1 H5 111.298
H4 C1 H5 111.298 H6 N2 H7 109.227
H6 N2 H8 109.227 H7 N2 H8 109.227
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability