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

using model chemistry: MP2/CEP-121G

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/CEP-121G
 hartrees
Energy at 0K-18.714288
Energy at 298.15K-18.721432
HF Energy-18.491577
Nuclear repulsion energy30.236997
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/CEP-121G
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 3012 2940 59.89      
2 A1 2735 2670 31.88      
3 A1 1409 1375 21.94      
4 A1 1335 1303 248.51      
5 A1 880 859 19.61      
6 A2 295 288 0.00      
7 E 3148 3072 7.01      
7 E 3148 3072 7.01      
8 E 2579 2517 1948.17      
8 E 2579 2517 1948.17      
9 E 1507 1471 0.03      
9 E 1507 1471 0.03      
10 E 1423 1389 4.40      
10 E 1423 1389 4.40      
11 E 1241 1211 18.32      
11 E 1241 1211 18.32      
12 E 874 853 63.84      
12 E 874 853 63.84      

Unscaled Zero Point Vibrational Energy (zpe) 15604.9 cm-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 15230.3 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/CEP-121G
ABC
2.65491 0.63866 0.63866

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/CEP-121G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.823
N2 0.000 0.000 0.727
H3 0.000 -1.046 -1.153
H4 -0.906 0.523 -1.153
H5 0.906 0.523 -1.153
H6 0.000 1.003 1.103
H7 -0.869 -0.501 1.103
H8 0.869 -0.501 1.103

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.55001.09671.09671.09672.17132.17132.1713
N21.55002.15092.15092.15091.07111.07111.0711
H31.09672.15091.81171.81173.04712.47742.4774
H41.09672.15091.81171.81172.47742.47743.0471
H51.09672.15091.81171.81172.47743.04712.4774
H62.17131.07113.04712.47742.47741.73721.7372
H72.17131.07112.47742.47743.04711.73721.7372
H82.17131.07112.47743.04712.47741.73721.7372

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 110.542 C1 N2 H7 110.542
C1 N2 H8 110.542 N2 C1 H3 107.484
N2 C1 H4 107.484 N2 C1 H5 107.484
H3 C1 H4 111.383 H3 C1 H5 111.383
H4 C1 H5 111.383 H6 N2 H7 108.379
H6 N2 H8 108.379 H7 N2 H8 108.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability