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

using model chemistry: CCD/TZVP

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/TZVP
 hartrees
Energy at 0K-96.107215
Energy at 298.15K-96.114411
HF Energy-95.715250
Nuclear repulsion energy47.545792
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/TZVP
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 3112 2951 49.88      
2 A1 2909 2758 2.90      
3 A1 1425 1351 38.20      
4 A1 1339 1269 276.66      
5 A1 958 908 45.14      
6 A2 316 299 0.00      
7 E 3214 3047 2.49      
7 E 3214 3047 2.49      
8 E 2668 2529 2389.18      
8 E 2668 2529 2389.18      
9 E 1522 1443 0.12      
9 E 1522 1443 0.12      
10 E 1430 1356 6.90      
10 E 1430 1356 6.90      
11 E 1258 1193 18.00      
11 E 1258 1193 18.00      
12 E 896 849 80.41      
12 E 896 849 80.42      

Unscaled Zero Point Vibrational Energy (zpe) 16016.7 cm-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 15183.8 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 CCD/TZVP
ABC
2.73866 0.67313 0.67313

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/TZVP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.796
N2 0.000 0.000 0.705
H3 0.000 -1.033 -1.132
H4 -0.895 0.517 -1.132
H5 0.895 0.517 -1.132
H6 0.000 0.984 1.081
H7 -0.852 -0.492 1.081
H8 0.852 -0.492 1.081

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50071.08661.08661.08662.11922.11922.1192
N21.50072.10762.10762.10761.05351.05351.0535
H31.08662.10761.78971.78972.99462.43262.4326
H41.08662.10761.78971.78972.43262.43262.9946
H51.08662.10761.78971.78972.43262.99462.4326
H62.11921.05352.99462.43262.43261.70431.7043
H72.11921.05352.43262.43262.99461.70431.7043
H82.11921.05352.43262.99462.43261.70431.7043

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 110.925 C1 N2 H7 110.925
C1 N2 H8 110.925 N2 C1 H3 108.026
N2 C1 H4 108.026 N2 C1 H5 108.026
H3 C1 H4 110.877 H3 C1 H5 110.877
H4 C1 H5 110.877 H6 N2 H7 107.979
H6 N2 H8 107.979 H7 N2 H8 107.979
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability