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

using model chemistry: QCISD/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 QCISD/6-31G**
 hartrees
Energy at 0K-96.029838
Energy at 298.15K 
HF Energy-95.644840
Nuclear repulsion energy47.099047
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 QCISD/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 3144 2959 32.81      
2 A1 2568 2418 70.12      
3 A1 1377 1297 77.54      
4 A1 1148 1081 22.17      
5 A1 851 801 28.47      
6 A2 298 280 0.00      
7 E 3248 3058 11.64      
7 E 3248 3058 11.64      
8 E 1551 1461 386.28      
8 E 1551 1461 386.27      
9 E 1497 1409 1728.96      
9 E 1497 1409 1728.97      
10 E 1248 1175 0.25      
10 E 1248 1175 0.25      
11 E 874 822 0.21      
11 E 874 822 0.21      
12 E 763i 718i 6416.58      
12 E 763i 718i 6416.59      

Unscaled Zero Point Vibrational Energy (zpe) 12348.3 cm-1
Scaled (by 0.9414) Zero Point Vibrational Energy (zpe) 11624.7 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 QCISD/6-31G**
ABC
2.62527 0.66905 0.66905

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.797
N2 0.000 0.000 0.711
H3 0.000 -1.034 -1.130
H4 -0.895 0.517 -1.130
H5 0.895 0.517 -1.130
H6 0.000 1.027 1.065
H7 -0.890 -0.514 1.065
H8 0.890 -0.514 1.065

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50811.08591.08591.08592.12622.12622.1262
N21.50812.11102.11102.11101.08631.08631.0863
H31.08592.11101.79061.79063.01022.42402.4240
H41.08592.11101.79061.79062.42402.42403.0102
H51.08592.11101.79061.79062.42403.01022.4240
H62.12621.08633.01022.42402.42401.77911.7791
H72.12621.08632.42402.42403.01021.77911.7791
H82.12621.08632.42403.01022.42401.77911.7791

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 108.989 C1 N2 H7 108.989
C1 N2 H8 108.989 N2 C1 H3 107.828
N2 C1 H4 107.828 N2 C1 H5 107.828
H3 C1 H4 111.063 H3 C1 H5 111.063
H4 C1 H5 111.063 H6 N2 H7 109.949
H6 N2 H8 109.949 H7 N2 H8 109.949
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability