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

using model chemistry: MP3/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP3/cc-pVTZ
 hartrees
Energy at 0K-96.163489
Energy at 298.15K-96.170644
HF Energy-95.715494
Nuclear repulsion energy47.662275
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 MP3/cc-pVTZ
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 3111 2939 56.60      
2 A1 2926 2764 30.59      
3 A1 1396 1319 46.22      
4 A1 1289 1218 263.90      
5 A1 965 912 48.28      
6 A2 293 277 0.00      
7 E 3209 3032 3.62      
7 E 3209 3032 3.62      
8 E 2648 2501 2266.62      
8 E 2648 2501 2266.62      
9 E 1509 1425 0.51      
9 E 1509 1425 0.50      
10 E 1430 1351 0.38      
10 E 1430 1351 0.38      
11 E 1243 1175 18.98      
11 E 1243 1175 18.99      
12 E 876 827 84.16      
12 E 876 827 84.16      

Unscaled Zero Point Vibrational Energy (zpe) 15904.7 cm-1
Scaled (by 0.9447) Zero Point Vibrational Energy (zpe) 15025.2 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 MP3/cc-pVTZ
ABC
2.74605 0.67698 0.67698

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3/cc-pVTZ

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 0.703
H3 0.000 -1.032 -1.128
H4 -0.894 0.516 -1.128
H5 0.894 0.516 -1.128
H6 0.000 0.983 1.075
H7 -0.851 -0.491 1.075
H8 0.851 -0.491 1.075

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.49711.08451.08451.08452.11212.11212.1121
N21.49712.10192.10192.10191.05101.05101.0510
H31.08452.10191.78711.78712.98562.42322.4232
H41.08452.10191.78711.78712.42322.42322.9856
H51.08452.10191.78711.78712.42322.98562.4232
H62.11211.05102.98562.42322.42321.70221.7022
H72.11211.05102.42322.42322.98561.70221.7022
H82.11211.05102.42322.98562.42321.70221.7022

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 110.751 C1 N2 H7 110.751
C1 N2 H8 110.751 N2 C1 H3 107.941
N2 C1 H4 107.941 N2 C1 H5 107.941
H3 C1 H4 110.957 H3 C1 H5 110.957
H4 C1 H5 110.957 H6 N2 H7 108.162
H6 N2 H8 108.162 H7 N2 H8 108.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability