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

using model chemistry: CCSD(T)/aug-cc-pVTZ

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)/aug-cc-pVTZ
 hartrees
Energy at 0K-96.212303
Energy at 298.15K-96.219447
HF Energy-95.747624
Nuclear repulsion energy47.607538
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)/aug-cc-pVTZ
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 3068 2976        
2 A1 3041 2949        
3 A1 1415 1372        
4 A1 1380 1338        
5 A1 946 917        
6 A2 274 265        
7 E 3170 3075        
7 E 3170 3075        
8 E 2994 2904        
8 E 2994 2904        
9 E 1527 1481        
9 E 1526 1480        
10 E 1495 1450        
10 E 1495 1450        
11 E 1249 1211        
11 E 1249 1211        
12 E 882 855        
12 E 882 855        

Unscaled Zero Point Vibrational Energy (zpe) 16377.8 cm-1
Scaled (by 0.9699) Zero Point Vibrational Energy (zpe) 15884.9 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 CCSD(T)/aug-cc-pVTZ
ABC
2.77042 0.67057 0.67057

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.799
N2 0.000 0.000 0.706
H3 0.000 -1.035 -1.135
H4 -0.896 0.517 -1.135
H5 0.896 0.517 -1.135
H6 0.000 0.970 1.086
H7 -0.840 -0.485 1.086
H8 0.840 -0.485 1.086

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50491.08801.08801.08802.11982.11982.1198
N21.50492.11182.11182.11181.04211.04211.0421
H31.08802.11181.79241.79242.99202.43712.4371
H41.08802.11181.79241.79242.43712.43712.9920
H51.08802.11181.79241.79242.43712.99202.4371
H62.11981.04212.99202.43712.43711.68081.6808
H72.11981.04212.43712.43712.99201.68081.6808
H82.11981.04212.43712.99202.43711.68081.6808

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