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

using model chemistry: CISD/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 CISD/3-21G
 hartrees
Energy at 0K-95.326809
Energy at 298.15K 
HF Energy-95.093237
Nuclear repulsion energy45.908485
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 CISD/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 3129 2945 14.25      
2 A1 2284 2150 117.91      
3 A1 1384 1303 106.32      
4 A1 1074 1011 0.08      
5 A1 705 663 3.96      
6 A2 266 250 0.00      
7 E 3219 3030 13.53      
7 E 3219 3030 13.53      
8 E 1581 1489 0.07      
8 E 1581 1489 0.07      
9 E 1367 1286 740.70      
9 E 1367 1286 740.71      
10 E 1192 1122 14.12      
10 E 1192 1122 14.12      
11 E 855 805 8.64      
11 E 855 805 8.64      
12 E 1371i 1291i 6302.18      
12 E 1371i 1291i 6302.18      

Unscaled Zero Point Vibrational Energy (zpe) 11262.5 cm-1
Scaled (by 0.9413) Zero Point Vibrational Energy (zpe) 10601.4 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 CISD/3-21G
ABC
2.50050 0.63218 0.63218

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.825
N2 0.000 0.000 0.737
H3 0.000 -1.039 -1.149
H4 -0.900 0.520 -1.149
H5 0.900 0.520 -1.149
H6 0.000 1.072 1.079
H7 -0.928 -0.536 1.079
H8 0.928 -0.536 1.079

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.56251.08871.08871.08872.18552.18552.1855
N21.56252.15372.15372.15371.12531.12531.1253
H31.08872.15371.80041.80043.06982.46592.4659
H41.08872.15371.80041.80042.46592.46593.0698
H51.08872.15371.80041.80042.46593.06982.4659
H62.18551.12533.06982.46592.46591.85691.8569
H72.18551.12532.46592.46593.06981.85691.8569
H82.18551.12532.46593.06982.46591.85691.8569

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 107.698 C1 N2 H7 107.698
C1 N2 H8 107.698 N2 C1 H3 107.300
N2 C1 H4 107.300 N2 C1 H5 107.300
H3 C1 H4 111.552 H3 C1 H5 111.552
H4 C1 H5 111.552 H6 N2 H7 111.185
H6 N2 H8 111.185 H7 N2 H8 111.185
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability