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

using model chemistry: QCISD/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 QCISD/6-311G**
 hartrees
Energy at 0K-96.096730
Energy at 298.15K-96.103888
HF Energy-95.698564
Nuclear repulsion energy47.341672
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/6-311G**
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 3087 2946 51.12      
2 A1 2829 2699 26.04      
3 A1 1395 1331 72.54      
4 A1 1289 1229 185.33      
5 A1 937 894 46.30      
6 A2 308 294 0.00      
7 E 3187 3040 3.59      
7 E 3187 3040 3.59      
8 E 2355 2247 5429.46      
8 E 2355 2247 5429.48      
9 E 1505 1436 2.40      
9 E 1505 1436 2.40      
10 E 1392 1328 0.04      
10 E 1392 1328 0.04      
11 E 1229 1172 94.06      
11 E 1229 1172 94.06      
12 E 876 835 138.94      
12 E 876 835 138.94      

Unscaled Zero Point Vibrational Energy (zpe) 15464.7 cm-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 14754.9 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/6-311G**
ABC
2.69533 0.67009 0.67009

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

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 0.706
H3 0.000 -1.039 -1.132
H4 -0.900 0.519 -1.132
H5 0.900 0.519 -1.132
H6 0.000 0.995 1.080
H7 -0.861 -0.497 1.080
H8 0.861 -0.497 1.080

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50441.09121.09121.09122.12532.12532.1253
N21.50442.11152.11152.11151.06261.06261.0626
H31.09122.11151.79931.79933.00472.43482.4348
H41.09122.11151.79931.79932.43482.43483.0047
H51.09122.11151.79931.79932.43483.00472.4348
H62.12531.06263.00472.43482.43481.72291.7229
H72.12531.06262.43482.43483.00471.72291.7229
H82.12531.06262.43483.00472.43481.72291.7229

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 110.590 C1 N2 H7 110.590
C1 N2 H8 110.590 N2 C1 H3 107.819
N2 C1 H4 107.819 N2 C1 H5 107.819
H3 C1 H4 111.072 H3 C1 H5 111.072
H4 C1 H5 111.072 H6 N2 H7 108.329
H6 N2 H8 108.329 H7 N2 H8 108.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability