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

using model chemistry: CID/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 CID/6-31G
 hartrees
Energy at 0K-95.827832
Energy at 298.15K-95.834859
HF Energy-95.595136
Nuclear repulsion energy46.645356
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 CID/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 3124 2921 23.60      
2 A1 2566 2400 68.30      
3 A1 1423 1331 76.38      
4 A1 1214 1135 48.88      
5 A1 848 793 7.98      
6 A2 277 259 0.00      
7 E 3221 3012 12.56      
7 E 3221 3012 12.56      
8 E 1778 1663 3357.40      
8 E 1778 1663 3357.40      
9 E 1563 1462 14.91      
9 E 1563 1462 14.91      
10 E 1280 1197 11.01      
10 E 1280 1197 11.01      
11 E 1086 1016 864.82      
11 E 1086 1016 864.82      
12 E 862 806 359.89      
12 E 862 806 359.90      

Unscaled Zero Point Vibrational Energy (zpe) 14514.3 cm-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 13573.8 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 CID/6-31G
ABC
2.62296 0.64944 0.64944

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.811
N2 0.000 0.000 0.720
H3 0.000 -1.038 -1.148
H4 -0.899 0.519 -1.148
H5 0.899 0.519 -1.148
H6 0.000 1.024 1.090
H7 -0.887 -0.512 1.090
H8 0.887 -0.512 1.090

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.53171.09141.09141.09142.15972.15972.1597
N21.53172.13742.13742.13741.08851.08851.0885
H31.09142.13741.79811.79813.04322.46432.4643
H41.09142.13741.79811.79812.46432.46433.0432
H51.09142.13741.79811.79812.46433.04322.4643
H62.15971.08853.04322.46432.46431.77311.7731
H72.15971.08852.46432.46433.04321.77311.7731
H82.15971.08852.46433.04322.46431.77311.7731

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 109.870 C1 N2 H7 109.870
C1 N2 H8 109.870 N2 C1 H3 107.967
N2 C1 H4 107.967 N2 C1 H5 107.967
H3 C1 H4 110.932 H3 C1 H5 110.932
H4 C1 H5 110.932 H6 N2 H7 109.070
H6 N2 H8 109.070 H7 N2 H8 109.070
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability