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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-95.947163
Energy at 298.15K-95.954135
HF Energy-95.630520
Nuclear repulsion energy47.191213
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 3174 2932 26.59      
2 A1 2618 2418 53.71      
3 A1 1417 1309 77.68      
4 A1 1196 1105 26.48      
5 A1 917 847 37.15      
6 A2 297 274 0.00      
7 E 3272 3023 10.36      
7 E 3272 3023 10.36      
8 E 1763 1628 2885.29      
8 E 1763 1628 2885.28      
9 E 1560 1441 42.15      
9 E 1560 1441 42.15      
10 E 1288 1189 0.07      
10 E 1288 1189 0.07      
11 E 923 853 311.47      
11 E 923 853 311.46      
12 E 815 753 1563.11      
12 E 815 753 1563.11      

Unscaled Zero Point Vibrational Energy (zpe) 14430.2 cm-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 13329.2 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 CID/6-31G*
ABC
2.63759 0.67261 0.67261

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 -0.793
N2 0.000 0.000 0.707
H3 0.000 -1.033 -1.131
H4 -0.895 0.516 -1.131
H5 0.895 0.516 -1.131
H6 0.000 1.023 1.069
H7 -0.886 -0.512 1.069
H8 0.886 -0.512 1.069

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50001.08671.08671.08672.12492.12492.1249
N21.50002.10812.10812.10811.08551.08551.0855
H31.08672.10811.78901.78903.01132.42852.4285
H41.08672.10811.78901.78902.42852.42853.0113
H51.08672.10811.78901.78902.42853.01132.4285
H62.12491.08553.01132.42852.42851.77231.7723
H72.12491.08552.42852.42853.01131.77231.7723
H82.12491.08552.42853.01132.42851.77231.7723

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 109.501 C1 N2 H7 109.501
C1 N2 H8 109.501 N2 C1 H3 108.108
N2 C1 H4 108.108 N2 C1 H5 108.108
H3 C1 H4 110.799 H3 C1 H5 110.799
H4 C1 H5 110.799 H6 N2 H7 109.441
H6 N2 H8 109.441 H7 N2 H8 109.441
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability