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

using model chemistry: QCISD(T)/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)/cc-pVTZ
 hartrees
Energy at 0K-96.182882
Energy at 298.15K-96.189998
HF Energy-95.714798
Nuclear repulsion energy47.440082
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)/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 3069 2911        
2 A1 2845 2699        
3 A1 1368 1298        
4 A1 1257 1192        
5 A1 920 873        
6 A2 287 272        
7 E 3167 3004        
7 E 3166 3004        
8 E 2519 2390        
8 E 2519 2389        
9 E 1489 1413        
9 E 1489 1412        
10 E 1402 1330        
10 E 1401 1329        
11 E 1218 1155        
11 E 1218 1155        
12 E 859 814        
12 E 858 814        

Unscaled Zero Point Vibrational Energy (zpe) 15524.6 cm-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 14726.7 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)/cc-pVTZ
ABC
2.72040 0.67053 0.67053

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(T)/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 -1.036 -1.131
H4 -0.897 0.518 -1.131
H5 0.897 0.518 -1.131
H6 0.000 0.988 1.080
H7 -0.856 -0.494 1.080
H8 0.856 -0.494 1.080

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50551.08761.08761.08762.12352.12352.1235
N21.50552.10882.10882.10881.05661.05661.0566
H31.08762.10881.79421.79422.99752.43192.4319
H41.08762.10881.79421.79422.43192.43192.9975
H51.08762.10881.79421.79422.43192.99752.4319
H62.12351.05662.99752.43192.43191.71161.7116
H72.12351.05662.43192.43192.99751.71161.7116
H82.12351.05662.43192.99752.43191.71161.7116

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