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

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-96.015093
Energy at 298.15K-96.022193
HF Energy-95.663452
Nuclear repulsion energy47.086763
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/cc-pVDZ
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 3112 2964 51.17      
2 A1 2705 2577 60.82      
3 A1 1338 1274 100.09      
4 A1 1175 1120 114.93      
5 A1 920 877 52.45      
6 A2 312 297 0.00      
7 E 3235 3081 11.17      
7 E 3235 3081 11.17      
8 E 2393 2279 1543.08      
8 E 2393 2279 1543.08      
9 E 1480 1410 8.02      
9 E 1480 1410 8.02      
10 E 1283 1222 1.39      
10 E 1283 1222 1.39      
11 E 1136 1082 117.44      
11 E 1136 1082 117.44      
12 E 852 812 45.49      
12 E 852 812 45.49      

Unscaled Zero Point Vibrational Energy (zpe) 15160.7 cm-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 14440.6 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/cc-pVDZ
ABC
2.62705 0.66926 0.66926

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.797
N2 0.000 0.000 0.706
H3 0.000 -1.046 -1.132
H4 -0.906 0.523 -1.132
H5 0.906 0.523 -1.132
H6 0.000 1.014 1.077
H7 -0.878 -0.507 1.077
H8 0.878 -0.507 1.077

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50291.09841.09841.09842.13042.13042.1304
N21.50292.11492.11492.11491.07971.07971.0797
H31.09842.11491.81161.81163.02042.43742.4374
H41.09842.11491.81161.81162.43742.43743.0204
H51.09842.11491.81161.81162.43743.02042.4374
H62.13041.07973.02042.43742.43741.75641.7564
H72.13041.07972.43742.43743.02041.75641.7564
H82.13041.07972.43743.02042.43741.75641.7564

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 110.079 C1 N2 H7 110.079
C1 N2 H8 110.079 N2 C1 H3 107.774
N2 C1 H4 107.774 N2 C1 H5 107.774
H3 C1 H4 111.114 H3 C1 H5 111.114
H4 C1 H5 111.114 H6 N2 H7 108.857
H6 N2 H8 108.857 H7 N2 H8 108.857
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability