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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-18.852870
Energy at 298.15K-18.860024
HF Energy-18.529500
Nuclear repulsion energy30.598286
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 3103 2957 57.27      
2 A1 2834 2700 32.18      
3 A1 1395 1329 68.37      
4 A1 1313 1251 186.94      
5 A1 932 888 39.74      
6 A2 308 294 0.00      
7 E 3228 3076 6.83      
7 E 3228 3076 6.83      
8 E 2631 2507 1776.98      
8 E 2631 2507 1776.99      
9 E 1518 1447 0.70      
9 E 1518 1447 0.70      
10 E 1427 1360 0.08      
10 E 1427 1360 0.08      
11 E 1231 1173 33.25      
11 E 1231 1173 33.25      
12 E 876 835 55.41      
12 E 876 835 55.41      

Unscaled Zero Point Vibrational Energy (zpe) 15854.3 cm-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 15105.9 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
2.68686 0.66205 0.66205

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 -0.805
N2 0.000 0.000 0.711
H3 0.000 -1.039 -1.135
H4 -0.900 0.520 -1.135
H5 0.900 0.520 -1.135
H6 0.000 0.998 1.085
H7 -0.864 -0.499 1.085
H8 0.864 -0.499 1.085

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.51691.09011.09011.09012.13782.13782.1378
N21.51692.11842.11842.11841.06531.06531.0653
H31.09012.11841.80001.80003.01272.44262.4426
H41.09012.11841.80001.80002.44262.44263.0127
H51.09012.11841.80001.80002.44263.01272.4426
H62.13781.06533.01272.44262.44261.72791.7279
H72.13781.06532.44262.44263.01271.72791.7279
H82.13781.06532.44263.01272.44261.72791.7279

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 110.541 C1 N2 H7 110.541
C1 N2 H8 110.541 N2 C1 H3 107.572
N2 C1 H4 107.572 N2 C1 H5 107.572
H3 C1 H4 111.302 H3 C1 H5 111.302
H4 C1 H5 111.302 H6 N2 H7 108.380
H6 N2 H8 108.380 H7 N2 H8 108.380
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability