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

using model chemistry: QCISD/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 QCISD/6-31G*
 hartrees
Energy at 0K-95.979955
Energy at 298.15K 
HF Energy-95.629492
Nuclear repulsion energy46.861926
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/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 3108 2960 27.66      
2 A1 2492 2373 62.05      
3 A1 1376 1310 80.95      
4 A1 1150 1095 21.28      
5 A1 855 814 24.60      
6 A2 291 277 0.00      
7 E 3206 3053 10.90      
7 E 3206 3053 10.90      
8 E 1534 1461 53.95      
8 E 1534 1461 53.95      
9 E 1443 1374 1491.68      
9 E 1443 1374 1491.67      
10 E 1245 1185 2.21      
10 E 1245 1185 2.21      
11 E 874 832 0.03      
11 E 874 832 0.03      
12 E 922i 878i 6914.09      
12 E 922i 878i 6914.09      

Unscaled Zero Point Vibrational Energy (zpe) 12015.6 cm-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 11442.4 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/6-31G*
ABC
2.59437 0.66395 0.66395

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/6-31G*

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 0.712
H3 0.000 -1.039 -1.136
H4 -0.900 0.519 -1.136
H5 0.900 0.519 -1.136
H6 0.000 1.035 1.074
H7 -0.896 -0.517 1.074
H8 0.896 -0.517 1.074

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.51091.09181.09181.09182.13982.13982.1398
N21.51092.11912.11912.11911.09611.09611.0961
H31.09182.11911.79911.79913.02982.44052.4405
H41.09182.11911.79911.79912.44052.44053.0298
H51.09182.11911.79911.79912.44053.02982.4405
H62.13981.09613.02982.44052.44051.79181.7918
H72.13981.09612.44052.44053.02981.79181.7918
H82.13981.09612.44053.02982.44051.79181.7918

picture of methyl ammonium radical state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 109.300 C1 N2 H7 109.300
C1 N2 H8 109.300 N2 C1 H3 107.936
N2 C1 H4 107.936 N2 C1 H5 107.936
H3 C1 H4 110.962 H3 C1 H5 110.962
H4 C1 H5 110.962 H6 N2 H7 109.641
H6 N2 H8 109.641 H7 N2 H8 109.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability