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

using model chemistry: QCISD(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 QCISD(T)/aug-cc-pVTZ
 hartrees
Energy at 0K-96.212559
Energy at 298.15K-96.219701
HF Energy-95.747606
Nuclear repulsion energy47.601147
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 QCISD(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 3067 2965        
2 A1 3040 2939        
3 A1 1414 1367        
4 A1 1379 1333        
5 A1 945 914        
6 A2 273 264        
7 E 3169 3064        
7 E 3169 3064        
8 E 2994 2895        
8 E 2994 2894        
9 E 1527 1476        
9 E 1526 1476        
10 E 1495 1445        
10 E 1494 1445        
11 E 1249 1207        
11 E 1248 1207        
12 E 881 852        
12 E 881 852        

Unscaled Zero Point Vibrational Energy (zpe) 16373.0 cm-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 15829.4 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 QCISD(T)/aug-cc-pVTZ
ABC
2.76978 0.67034 0.67034

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(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 0.971 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
C11.50531.08811.08811.08812.12012.12012.1201
N21.50532.11212.11212.11211.04211.04211.0421
H31.08812.11211.79261.79262.99232.43732.4373
H41.08812.11211.79261.79262.43732.43732.9923
H51.08812.11211.79261.79262.43732.99232.4373
H62.12011.04212.99232.43732.43731.68101.6810
H72.12011.04212.43732.43732.99231.68101.6810
H82.12011.04212.43732.99232.43731.68101.6810

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