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

using model chemistry: MP2/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2/3-21G
 hartrees
Energy at 0K-95.318225
Energy at 298.15K-95.324769
HF Energy-95.092975
Nuclear repulsion energy45.772347
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 MP2/3-21G
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 3128 2985 16.23      
2 A1 2319 2213 161.86      
3 A1 1343 1282 156.90      
4 A1 1068 1019 1.79      
5 A1 613 585 20.46      
6 A2 259 247 0.00      
7 E 3230 3083 13.79      
7 E 3230 3083 13.79      
8 E 1729 1650 1717.70      
8 E 1729 1650 1717.70      
9 E 1576 1504 16.10      
9 E 1576 1504 16.10      
10 E 1171 1118 5.84      
10 E 1171 1118 5.84      
11 E 844 806 75.96      
11 E 844 806 75.96      
12 E 594 567 1389.32      
12 E 594 567 1389.33      

Unscaled Zero Point Vibrational Energy (zpe) 13508.2 cm-1
Scaled (by 0.9545) Zero Point Vibrational Energy (zpe) 12893.6 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 MP2/3-21G
ABC
2.50426 0.62475 0.62475

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.834
N2 0.000 0.000 0.742
H3 0.000 -1.042 -1.150
H4 -0.902 0.521 -1.150
H5 0.902 0.521 -1.150
H6 0.000 1.068 1.087
H7 -0.925 -0.534 1.087
H8 0.925 -0.534 1.087

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.57571.08881.08881.08882.19782.19782.1978
N21.57572.15942.15942.15941.12241.12241.1224
H31.08882.15941.80491.80493.07482.47302.4730
H41.08882.15941.80491.80492.47302.47303.0748
H51.08882.15941.80491.80492.47303.07482.4730
H62.19781.12243.07482.47302.47301.84981.8498
H72.19781.12242.47302.47303.07481.84981.8498
H82.19781.12242.47303.07482.47301.84981.8498

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 107.913 C1 N2 H7 107.913
C1 N2 H8 107.913 N2 C1 H3 106.851
N2 C1 H4 106.851 N2 C1 H5 106.851
H3 C1 H4 111.959 H3 C1 H5 111.959
H4 C1 H5 111.959 H6 N2 H7 110.984
H6 N2 H8 110.984 H7 N2 H8 110.984
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability