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

using model chemistry: MP3=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 MP3=FULL/6-311G*
 hartrees
Energy at 0K-96.080860
Energy at 298.15K-96.088040
HF Energy-95.686725
Nuclear repulsion energy47.544817
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=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 3113 3113 48.71      
2 A1 2904 2904 36.19      
3 A1 1415 1415 62.28      
4 A1 1348 1348 223.79      
5 A1 977 977 42.79      
6 A2 304 304 0.00      
7 E 3214 3214 5.31      
7 E 3214 3214 5.31      
8 E 2635 2635 2180.57      
8 E 2635 2635 2180.58      
9 E 1519 1519 1.83      
9 E 1519 1519 1.83      
10 E 1467 1467 0.76      
10 E 1467 1467 0.76      
11 E 1263 1263 21.48      
11 E 1263 1263 21.48      
12 E 892 892 91.70      
12 E 892 892 91.70      

Unscaled Zero Point Vibrational Energy (zpe) 16019.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16019.7 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=FULL/6-311G*
ABC
2.72306 0.67526 0.67526

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-311G*

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 0.704
H3 0.000 -1.035 -1.131
H4 -0.896 0.517 -1.131
H5 0.896 0.517 -1.131
H6 0.000 0.988 1.075
H7 -0.856 -0.494 1.075
H8 0.856 -0.494 1.075

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.49791.08841.08841.08842.11432.11432.1143
N21.49792.10712.10712.10711.05581.05581.0558
H31.08842.10711.79221.79222.99372.42782.4278
H41.08842.10711.79221.79222.42782.42782.9937
H51.08842.10711.79221.79222.42782.99372.4278
H62.11431.05582.99372.42782.42781.71191.7119
H72.11431.05582.42782.42782.99371.71191.7119
H82.11431.05582.42782.99372.42781.71191.7119

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 110.584 C1 N2 H7 110.584
C1 N2 H8 110.584 N2 C1 H3 108.069
N2 C1 H4 108.069 N2 C1 H5 108.069
H3 C1 H4 110.836 H3 C1 H5 110.836
H4 C1 H5 110.836 H6 N2 H7 108.335
H6 N2 H8 108.335 H7 N2 H8 108.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability