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

using model chemistry: CCD/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 CCD/6-31G**
 hartrees
Energy at 0K-96.027130
Energy at 298.15K-96.034146
HF Energy-95.645030
Nuclear repulsion energy47.188758
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 CCD/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 3155 2958 30.60      
2 A1 2607 2444 65.08      
3 A1 1388 1302 78.36      
4 A1 1165 1092 24.28      
5 A1 885 830 34.56      
6 A2 300 281 0.00      
7 E 3262 3058 12.81      
7 E 3262 3058 12.81      
8 E 1995 1870 2122.06      
8 E 1995 1870 2122.05      
9 E 1546 1449 14.47      
9 E 1546 1449 14.47      
10 E 1261 1182 2.31      
10 E 1261 1182 2.31      
11 E 939 881 614.44      
11 E 939 881 614.44      
12 E 877 823 61.57      
12 E 877 823 61.57      

Unscaled Zero Point Vibrational Energy (zpe) 14628.9 cm-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 13716.0 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 CCD/6-31G**
ABC
2.63244 0.67223 0.67223

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.794
N2 0.000 0.000 0.709
H3 0.000 -1.033 -1.129
H4 -0.894 0.516 -1.129
H5 0.894 0.516 -1.129
H6 0.000 1.026 1.062
H7 -0.888 -0.513 1.062
H8 0.888 -0.513 1.062

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50361.08531.08531.08532.12082.12082.1208
N21.50362.10802.10802.10801.08461.08461.0846
H31.08532.10801.78851.78853.00582.42032.4203
H41.08532.10801.78851.78852.42032.42033.0058
H51.08532.10801.78851.78852.42033.00582.4203
H62.12081.08463.00582.42032.42031.77641.7764
H72.12081.08462.42032.42033.00581.77641.7764
H82.12081.08462.42033.00582.42031.77641.7764

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 108.982 C1 N2 H7 108.982
C1 N2 H8 108.982 N2 C1 H3 107.936
N2 C1 H4 107.936 N2 C1 H5 107.936
H3 C1 H4 110.962 H3 C1 H5 110.962
H4 C1 H5 110.962 H6 N2 H7 109.956
H6 N2 H8 109.956 H7 N2 H8 109.956
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability