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

using model chemistry: CCSD/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/6-31G*
 hartrees
Energy at 0K-95.979374
Energy at 298.15K 
HF Energy-95.629556
Nuclear repulsion energy46.888991
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/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 3113 2939 26.78      
2 A1 2497 2358 60.29      
3 A1 1380 1303 80.19      
4 A1 1153 1088 20.74      
5 A1 866 818 27.12      
6 A2 292 276 0.00      
7 E 3210 3031 10.56      
7 E 3210 3031 10.56      
8 E 1537 1452 113.17      
8 E 1537 1452 113.14      
9 E 1466 1385 1596.78      
9 E 1466 1385 1596.73      
10 E 1248 1179 1.11      
10 E 1248 1179 1.11      
11 E 876 827 0.20      
11 E 876 827 0.20      
12 E 761i 719i 5985.84      
12 E 761i 719i 5985.81      

Unscaled Zero Point Vibrational Energy (zpe) 12226.4 cm-1
Scaled (by 0.9443) Zero Point Vibrational Energy (zpe) 11545.4 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/6-31G*
ABC
2.59579 0.66502 0.66502

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.798
N2 0.000 0.000 0.711
H3 0.000 -1.038 -1.135
H4 -0.899 0.519 -1.135
H5 0.899 0.519 -1.135
H6 0.000 1.034 1.073
H7 -0.896 -0.517 1.073
H8 0.896 -0.517 1.073

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50931.09151.09151.09152.13822.13822.1382
N21.50932.11792.11792.11791.09591.09591.0959
H31.09152.11791.79831.79833.02842.43912.4391
H41.09152.11791.79831.79832.43912.43913.0284
H51.09152.11791.79831.79832.43913.02842.4391
H62.13821.09593.02842.43912.43911.79161.7916
H72.13821.09592.43912.43913.02841.79161.7916
H82.13821.09592.43913.02842.43911.79161.7916

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 109.289 C1 N2 H7 109.289
C1 N2 H8 109.289 N2 C1 H3 107.965
N2 C1 H4 107.965 N2 C1 H5 107.965
H3 C1 H4 110.935 H3 C1 H5 110.935
H4 C1 H5 110.935 H6 N2 H7 109.653
H6 N2 H8 109.653 H7 N2 H8 109.653
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability