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

using model chemistry: CCSD(T)=FULL/6-31G*

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)=FULL/6-31G*
 hartrees
Energy at 0K-95.996080
Energy at 298.15K 
HF Energy-95.629160
Nuclear repulsion energy46.800611
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)=FULL/6-31G*
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 3095 3004        
2 A1 2459 2386        
3 A1 1364 1324        
4 A1 1136 1102        
5 A1 849 824        
6 A2 293 284        
7 E 3194 3100        
7 E 3194 3100        
8 E 1534 1489        
8 E 1534 1489        
9 E 1483 1440        
9 E 1483 1440        
10 E 1236 1200        
10 E 1236 1200        
11 E 868 842        
11 E 867 841        
12 E 553i 537i        
12 E 555i 539i        

Unscaled Zero Point Vibrational Energy (zpe) 12357.5 cm-1
Scaled (by 0.9707) Zero Point Vibrational Energy (zpe) 11995.4 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)=FULL/6-31G*
ABC
2.58097 0.66295 0.66295

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)=FULL/6-31G*

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 0.713
H3 0.000 -1.040 -1.135
H4 -0.901 0.520 -1.135
H5 0.901 0.520 -1.135
H6 0.000 1.039 1.073
H7 -0.900 -0.519 1.073
H8 0.900 -0.519 1.073

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.51261.09251.09251.09252.14142.14142.1414
N21.51262.12012.12012.12011.09931.09931.0993
H31.09252.12011.80111.80113.03222.44002.4400
H41.09252.12011.80111.80112.44002.44003.0322
H51.09252.12011.80111.80112.44003.03222.4400
H62.14141.09933.03222.44002.44001.79911.7991
H72.14141.09932.44002.44003.03221.79911.7991
H82.14141.09932.44003.03222.44001.79911.7991

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