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/3-21G

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/3-21G
 hartrees
Energy at 0K-95.348069
Energy at 298.15K 
HF Energy-95.092084
Nuclear repulsion energy45.563637
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/3-21G
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 3070 2976 14.67      
2 A1 2172 2105 126.69      
3 A1 1345 1303 109.67      
4 A1 1033 1001 0.10      
5 A1 631 612 9.93      
6 A2 257 249 0.00      
7 E 3163 3065 13.78      
7 E 3163 3065 13.78      
8 E 1554 1506 0.63      
8 E 1554 1506 0.63      
9 E 1259 1220 378.60      
9 E 1259 1220 378.60      
10 E 1156 1120 12.65      
10 E 1156 1120 12.65      
11 E 828 803 7.88      
11 E 828 803 7.88      
12 E 1994i 1933i 9713.36      
12 E 1994i 1933i 9713.36      

Unscaled Zero Point Vibrational Energy (zpe) 10219.0 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 9904.3 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/3-21G
ABC
2.46254 0.62227 0.62227

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD/3-21G

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.833
N2 0.000 0.000 0.744
H3 0.000 -1.045 -1.154
H4 -0.905 0.522 -1.154
H5 0.905 0.522 -1.154
H6 0.000 1.083 1.086
H7 -0.938 -0.541 1.086
H8 0.938 -0.541 1.086

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.57681.09311.09311.09312.20372.20372.2037
N21.57682.16652.16652.16651.13571.13571.1357
H31.09312.16651.80981.80983.08972.48042.4804
H41.09312.16651.80981.80982.48042.48043.0897
H51.09312.16651.80981.80982.48043.08972.4804
H62.20371.13573.08972.48042.48041.87541.8754
H72.20371.13572.48042.48043.08971.87541.8754
H82.20371.13572.48043.08972.48041.87541.8754

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 107.555 C1 N2 H7 107.555
C1 N2 H8 107.555 N2 C1 H3 107.083
N2 C1 H4 107.083 N2 C1 H5 107.083
H3 C1 H4 111.750 H3 C1 H5 111.750
H4 C1 H5 111.750 H6 N2 H7 111.317
H6 N2 H8 111.317 H7 N2 H8 111.317
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability