return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: QCISD/6-31+G**

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/6-31+G**
 hartrees
Energy at 0K-96.085357
Energy at 298.15K-96.092558
HF Energy-95.707681
Nuclear repulsion energy47.739426
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/6-31+G**
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 3141 2970 32.93      
2 A1 3105 2935 26.05      
3 A1 1452 1373 46.49      
4 A1 1403 1326 475.65      
5 A1 973 919 49.78      
6 A2 308 291 0.00      
7 E 3248 3071 8.69      
7 E 3248 3071 8.69      
8 E 3089 2920 843.82      
8 E 3089 2920 843.82      
9 E 1565 1479 104.47      
9 E 1565 1479 104.47      
10 E 1532 1449 7.39      
10 E 1532 1449 7.39      
11 E 1275 1206 3.02      
11 E 1275 1206 3.02      
12 E 899 850 45.62      
12 E 899 850 45.62      

Unscaled Zero Point Vibrational Energy (zpe) 16798.6 cm-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 15881.4 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/6-31+G**
ABC
2.78596 0.67522 0.67522

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.795
N2 0.000 0.000 0.702
H3 0.000 -1.032 -1.134
H4 -0.894 0.516 -1.134
H5 0.894 0.516 -1.134
H6 0.000 0.968 1.086
H7 -0.838 -0.484 1.086
H8 0.838 -0.484 1.086

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.49711.08631.08631.08632.11502.11502.1150
N21.49712.10652.10652.10651.04091.04091.0409
H31.08632.10651.78741.78742.98782.43542.4354
H41.08632.10651.78741.78742.43542.43542.9878
H51.08632.10651.78741.78742.43542.98782.4354
H62.11501.04092.98782.43542.43541.67601.6760
H72.11501.04092.43542.43542.98781.67601.6760
H82.11501.04092.43542.98782.43541.67601.6760

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 111.621 C1 N2 H7 111.621
C1 N2 H8 111.621 N2 C1 H3 108.201
N2 C1 H4 108.201 N2 C1 H5 108.201
H3 C1 H4 110.711 H3 C1 H5 110.711
H4 C1 H5 110.711 H6 N2 H7 107.238
H6 N2 H8 107.238 H7 N2 H8 107.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability