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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-95.976904
Energy at 298.15K-95.983927
HF Energy-95.629763
Nuclear repulsion energy46.953078
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 3119 2952 25.38      
2 A1 2537 2401 56.58      
3 A1 1385 1310 84.02      
4 A1 1167 1105 23.61      
5 A1 887 840 30.13      
6 A2 292 277 0.00      
7 E 3219 3046 11.64      
7 E 3219 3046 11.64      
8 E 1991 1885 1846.58      
8 E 1991 1885 1846.59      
9 E 1534 1452 10.76      
9 E 1534 1452 10.76      
10 E 1260 1192 2.13      
10 E 1260 1192 2.13      
11 E 1005 951 421.04      
11 E 1005 951 421.04      
12 E 875 828 40.17      
12 E 875 828 40.17      

Unscaled Zero Point Vibrational Energy (zpe) 14577.2 cm-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 13797.3 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
2.60264 0.66702 0.66702

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 -0.797
N2 0.000 0.000 0.710
H3 0.000 -1.038 -1.134
H4 -0.899 0.519 -1.134
H5 0.899 0.519 -1.134
H6 0.000 1.032 1.072
H7 -0.894 -0.516 1.072
H8 0.894 -0.516 1.072

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50641.09131.09131.09132.13482.13482.1348
N21.50642.11612.11612.11611.09391.09391.0939
H31.09132.11611.79731.79733.02532.43702.4370
H41.09132.11611.79731.79732.43702.43703.0253
H51.09132.11611.79731.79732.43703.02532.4370
H62.13481.09393.02532.43702.43701.78791.7879
H72.13481.09392.43702.43703.02531.78791.7879
H82.13481.09392.43703.02532.43701.78791.7879

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 109.336 C1 N2 H7 109.336
C1 N2 H8 109.336 N2 C1 H3 108.027
N2 C1 H4 108.027 N2 C1 H5 108.027
H3 C1 H4 110.876 H3 C1 H5 110.876
H4 C1 H5 110.876 H6 N2 H7 109.606
H6 N2 H8 109.606 H7 N2 H8 109.606
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability