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

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

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-pVDZ
 hartrees
Energy at 0K-96.080383
Energy at 298.15K-96.087556
HF Energy-95.721084
Nuclear repulsion energy47.473646
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-pVDZ
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 3113 3017 66.23      
2 A1 3022 2929 118.05      
3 A1 1402 1359 7.31      
4 A1 1360 1318 702.52      
5 A1 972 942 54.45      
6 A2 295 286 0.00      
7 E 3231 3132 0.41      
7 E 3231 3132 0.41      
8 E 3001 2909 2623.63      
8 E 3001 2909 2623.64      
9 E 1510 1464 100.83      
9 E 1510 1464 100.83      
10 E 1487 1441 0.04      
10 E 1487 1441 0.04      
11 E 1242 1204 0.14      
11 E 1242 1204 0.14      
12 E 886 858 91.52      
12 E 886 858 91.52      

Unscaled Zero Point Vibrational Energy (zpe) 16438.2 cm-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 15931.9 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 MP2=FULL/aug-cc-pVDZ
ABC
2.74345 0.66902 0.66902

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

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.799
N2 0.000 0.000 0.705
H3 0.000 -1.042 -1.138
H4 -0.902 0.521 -1.138
H5 0.902 0.521 -1.138
H6 0.000 0.973 1.090
H7 -0.843 -0.487 1.090
H8 0.843 -0.487 1.090

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50421.09521.09521.09522.12452.12452.1245
N21.50422.11692.11692.11691.04651.04651.0465
H31.09522.11691.80401.80403.00332.44512.4451
H41.09522.11691.80401.80402.44512.44513.0033
H51.09522.11691.80401.80402.44513.00332.4451
H62.12451.04653.00332.44512.44511.68601.6860
H72.12451.04652.44512.44513.00331.68601.6860
H82.12451.04652.44513.00332.44511.68601.6860

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 111.539 C1 N2 H7 111.539
C1 N2 H8 111.539 N2 C1 H3 108.017
N2 C1 H4 108.017 N2 C1 H5 108.017
H3 C1 H4 110.886 H3 C1 H5 110.886
H4 C1 H5 110.886 H6 N2 H7 107.327
H6 N2 H8 107.327 H7 N2 H8 107.327
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability