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

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*
 hartrees
Energy at 0K-96.058325
Energy at 298.15K-96.065498
HF Energy-95.686446
Nuclear repulsion energy47.490526
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=FULL/6-311G*
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 3118 2953 53.27      
2 A1 2860 2708 32.93      
3 A1 1405 1330 71.29      
4 A1 1317 1247 217.35      
5 A1 960 910 37.58      
6 A2 308 292 0.00      
7 E 3231 3060 7.18      
7 E 3231 3060 7.18      
8 E 2605 2468 1901.35      
8 E 2605 2468 1901.35      
9 E 1520 1440 3.45      
9 E 1520 1440 3.45      
10 E 1446 1369 0.00      
10 E 1446 1369 0.00      
11 E 1248 1182 25.89      
11 E 1248 1182 25.89      
12 E 886 840 82.75      
12 E 886 840 82.75      

Unscaled Zero Point Vibrational Energy (zpe) 15920.2 cm-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 15078.1 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=FULL/6-311G*
ABC
2.71333 0.67425 0.67425

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.795
N2 0.000 0.000 0.705
H3 0.000 -1.035 -1.130
H4 -0.896 0.517 -1.130
H5 0.896 0.517 -1.130
H6 0.000 0.992 1.076
H7 -0.859 -0.496 1.076
H8 0.859 -0.496 1.076

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.49951.08751.08751.08752.11792.11792.1179
N21.49952.10612.10612.10611.05951.05951.0595
H31.08752.10611.79201.79202.99572.42792.4279
H41.08752.10611.79201.79202.42792.42792.9957
H51.08752.10611.79201.79202.42792.99572.4279
H62.11791.05952.99572.42792.42791.71861.7186
H72.11791.05952.42792.42792.99571.71861.7186
H82.11791.05952.42792.99572.42791.71861.7186

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 110.530 C1 N2 H7 110.530
C1 N2 H8 110.530 N2 C1 H3 107.937
N2 C1 H4 107.937 N2 C1 H5 107.937
H3 C1 H4 110.961 H3 C1 H5 110.961
H4 C1 H5 110.961 H6 N2 H7 108.392
H6 N2 H8 108.392 H7 N2 H8 108.392
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability