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

using model chemistry: CID/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 CID/3-21G
 hartrees
Energy at 0K-95.324944
Energy at 298.15K 
HF Energy-95.093403
Nuclear repulsion energy45.974296
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 CID/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 3135 2921 13.58      
2 A1 2319 2160 116.37      
3 A1 1388 1293 109.80      
4 A1 1088 1014 0.31      
5 A1 714 665 3.88      
6 A2 266 248 0.00      
7 E 3226 3005 13.38      
7 E 3226 3005 13.38      
8 E 1584 1476 0.65      
8 E 1584 1476 0.65      
9 E 1441 1343 1065.92      
9 E 1441 1343 1065.91      
10 E 1198 1116 11.64      
10 E 1198 1116 11.64      
11 E 859 800 10.60      
11 E 859 800 10.60      
12 E 954i 889i 4454.50      
12 E 954i 889i 4454.50      

Unscaled Zero Point Vibrational Energy (zpe) 11808.2 cm-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 11000.6 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 CID/3-21G
ABC
2.50930 0.63396 0.63396

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.824
N2 0.000 0.000 0.736
H3 0.000 -1.039 -1.148
H4 -0.900 0.519 -1.148
H5 0.900 0.519 -1.148
H6 0.000 1.069 1.079
H7 -0.926 -0.534 1.079
H8 0.926 -0.534 1.079

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.55961.08851.08851.08852.18262.18262.1826
N21.55962.15172.15172.15171.12281.12281.1228
H31.08852.15171.79941.79943.06682.46452.4645
H41.08852.15171.79941.79942.46452.46453.0668
H51.08852.15171.79941.79942.46453.06682.4645
H62.18261.12283.06682.46452.46451.85151.8515
H72.18261.12282.46452.46453.06681.85151.8515
H82.18261.12282.46453.06682.46451.85151.8515

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 107.807 C1 N2 H7 107.807
C1 N2 H8 107.807 N2 C1 H3 107.358
N2 C1 H4 107.358 N2 C1 H5 107.358
H3 C1 H4 111.499 H3 C1 H5 111.499
H4 C1 H5 111.499 H6 N2 H7 111.083
H6 N2 H8 111.083 H7 N2 H8 111.083
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability