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

using model chemistry: MP2/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/6-31G*
 hartrees
Energy at 0K-95.950949
Energy at 298.15K-95.957992
HF Energy-95.629949
Nuclear repulsion energy46.981560
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 MP2/6-31G*
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 3146 2966 29.16      
2 A1 2580 2433 59.52      
3 A1 1374 1296 100.76      
4 A1 1161 1095 29.91      
5 A1 868 819 23.57      
6 A2 297 280 0.00      
7 E 3257 3071 12.00      
7 E 3257 3071 12.00      
8 E 2211 2085 1248.05      
8 E 2211 2085 1248.05      
9 E 1544 1456 6.78      
9 E 1544 1456 6.78      
10 E 1257 1186 3.69      
10 E 1257 1186 3.69      
11 E 1070 1009 181.17      
11 E 1070 1009 181.17      
12 E 871 822 18.60      
12 E 871 822 18.60      

Unscaled Zero Point Vibrational Energy (zpe) 14922.8 cm-1
Scaled (by 0.943) Zero Point Vibrational Energy (zpe) 14072.2 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 MP2/6-31G*
ABC
2.61017 0.66666 0.66666

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/6-31G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.801
N2 0.000 0.000 0.708
H3 0.000 -1.038 -1.130
H4 -0.899 0.519 -1.130
H5 0.899 0.519 -1.130
H6 0.000 1.016 1.081
H7 -0.880 -0.508 1.081
H8 0.880 -0.508 1.081

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50961.08871.08871.08872.13872.13872.1387
N21.50962.11092.11092.11091.08211.08211.0821
H31.08872.11091.79781.79783.01752.43752.4375
H41.08872.11091.79781.79782.43752.43753.0175
H51.08872.11091.79781.79782.43753.01752.4375
H62.13871.08213.01752.43752.43751.75981.7598
H72.13871.08212.43752.43753.01751.75981.7598
H82.13871.08212.43753.01752.43751.75981.7598

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 110.130 C1 N2 H7 110.130
C1 N2 H8 110.130 N2 C1 H3 107.563
N2 C1 H4 107.563 N2 C1 H5 107.563
H3 C1 H4 111.311 H3 C1 H5 111.311
H4 C1 H5 111.311 H6 N2 H7 108.804
H6 N2 H8 108.804 H7 N2 H8 108.804
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability