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: CCD/6-311G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at CCD/6-311G**
 hartrees
Energy at 0K-96.093559
Energy at 298.15K-96.100731
HF Energy-95.698693
Nuclear repulsion energy47.399903
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 CCD/6-311G**
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 3097 2958 46.83      
2 A1 2843 2715 28.15      
3 A1 1403 1340 74.19      
4 A1 1295 1237 196.80      
5 A1 960 917 49.67      
6 A2 310 296 0.00      
7 E 3199 3055 5.96      
7 E 3199 3055 5.96      
8 E 2511 2399 2600.50      
8 E 2511 2399 2600.51      
9 E 1510 1442 3.03      
9 E 1510 1442 3.03      
10 E 1394 1331 1.91      
10 E 1394 1331 1.91      
11 E 1237 1182 46.70      
11 E 1237 1182 46.70      
12 E 883 843 86.08      
12 E 883 843 86.08      

Unscaled Zero Point Vibrational Energy (zpe) 15688.0 cm-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 14983.6 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 CCD/6-311G**
ABC
2.69906 0.67230 0.67230

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCD/6-311G**

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.796
N2 0.000 0.000 0.705
H3 0.000 -1.038 -1.131
H4 -0.899 0.519 -1.131
H5 0.899 0.519 -1.131
H6 0.000 0.994 1.078
H7 -0.861 -0.497 1.078
H8 0.861 -0.497 1.078

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50131.09061.09061.09062.12142.12142.1214
N21.50132.10962.10962.10961.06191.06191.0619
H31.09062.10961.79751.79753.00182.43202.4320
H41.09062.10961.79751.79752.43202.43203.0018
H51.09062.10961.79751.79752.43203.00182.4320
H62.12141.06193.00182.43202.43201.72231.7223
H72.12141.06192.43202.43203.00181.72231.7223
H82.12141.06192.43203.00182.43201.72231.7223

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 110.543 C1 N2 H7 110.543
C1 N2 H8 110.543 N2 C1 H3 107.909
N2 C1 H4 107.909 N2 C1 H5 107.909
H3 C1 H4 110.987 H3 C1 H5 110.987
H4 C1 H5 110.987 H6 N2 H7 108.379
H6 N2 H8 108.379 H7 N2 H8 108.379
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability