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

using model chemistry: MP2=FULL/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C3V 2A1
Energy calculated at MP2=FULL/aug-cc-pVQZ
 hartrees
Energy at 0K-96.257438
Energy at 298.15K-96.264615
HF Energy-95.754613
Nuclear repulsion energy47.966161
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 MP2=FULL/aug-cc-pVQZ
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 3122 2986 67.20      
2 A1 3067 2933 157.42      
3 A1 1432 1369 2.48      
4 A1 1379 1319 748.25      
5 A1 987 944 58.80      
6 A2 289 277 0.00      
7 E 3236 3095 0.45      
7 E 3236 3095 0.45      
8 E 3023 2892 3049.75      
8 E 3023 2892 3049.75      
9 E 1534 1467 137.53      
9 E 1534 1467 137.53      
10 E 1514 1448 0.22      
10 E 1514 1448 0.22      
11 E 1260 1205 0.01      
11 E 1260 1205 0.01      
12 E 892 853 115.49      
12 E 892 853 115.49      

Unscaled Zero Point Vibrational Energy (zpe) 16598.4 cm-1
Scaled (by 0.9564) Zero Point Vibrational Energy (zpe) 15874.7 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 MP2=FULL/aug-cc-pVQZ
ABC
2.80855 0.68226 0.68226

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2=FULL/aug-cc-pVQZ

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.791
N2 0.000 0.000 0.699
H3 0.000 -1.027 -1.128
H4 -0.889 0.513 -1.128
H5 0.889 0.513 -1.128
H6 0.000 0.965 1.079
H7 -0.835 -0.482 1.079
H8 0.835 -0.482 1.079

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.48921.08111.08111.08112.10412.10412.1041
N21.48922.09602.09602.09601.03701.03701.0370
H31.08112.09601.77881.77882.97342.42262.4226
H41.08112.09601.77881.77882.42262.42262.9734
H51.08112.09601.77881.77882.42262.97342.4226
H62.10411.03702.97342.42262.42261.67081.6708
H72.10411.03702.42262.42262.97341.67081.6708
H82.10411.03702.42262.97342.42261.67081.6708

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 111.536 C1 N2 H7 111.536
C1 N2 H8 111.536 N2 C1 H3 108.212
N2 C1 H4 108.212 N2 C1 H5 108.212
H3 C1 H4 110.700 H3 C1 H5 110.700
H4 C1 H5 110.700 H6 N2 H7 107.329
H6 N2 H8 107.329 H7 N2 H8 107.329
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability