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

using model chemistry: CCSD(T)/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 CCSD(T)/cc-pVDZ
 hartrees
Energy at 0K-96.057243
Energy at 298.15K-96.064299
HF Energy-95.662817
Nuclear repulsion energy46.905659
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 CCSD(T)/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 3074 3009        
2 A1 2644 2588        
3 A1 1330 1302        
4 A1 1169 1144        
5 A1 892 873        
6 A2 301 295        
7 E 3183 3116        
7 E 3183 3116        
8 E 1984 1942        
8 E 1984 1942        
9 E 1469 1438        
9 E 1469 1438        
10 E 1274 1247        
10 E 1272 1246        
11 E 1092 1069        
11 E 1092 1069        
12 E 839 822        
12 E 839 821        

Unscaled Zero Point Vibrational Energy (zpe) 14545.7 cm-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 14237.4 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 CCSD(T)/cc-pVDZ
ABC
2.60839 0.66369 0.66369

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/cc-pVDZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.800
N2 0.000 0.000 0.710
H3 0.000 -1.050 -1.136
H4 -0.909 0.525 -1.136
H5 0.909 0.525 -1.136
H6 0.000 1.018 1.080
H7 -0.881 -0.509 1.080
H8 0.881 -0.509 1.080

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.51011.10201.10201.10202.13822.13822.1382
N21.51012.12332.12332.12331.08301.08301.0830
H31.10202.12331.81801.81803.03072.44552.4455
H41.10202.12331.81801.81802.44552.44553.0307
H51.10202.12331.81801.81802.44553.03072.4455
H62.13821.08303.03072.44552.44551.76281.7628
H72.13821.08302.44552.44553.03071.76281.7628
H82.13821.08302.44553.03072.44551.76281.7628

picture of methyl ammonium radical state 1 conformation 1
More geometry information
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability