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

using model chemistry: MP2/Def2TZVPP

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/Def2TZVPP
 hartrees
Energy at 0K-96.145483
Energy at 298.15K-96.152629
HF Energy-95.722048
Nuclear repulsion energy47.600026
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/Def2TZVPP
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 3111 2960 63.01      
2 A1 2876 2737 3.91      
3 A1 1384 1317 36.64      
4 A1 1260 1199 274.20      
5 A1 945 900 39.37      
6 A2 302 287 0.00      
7 E 3222 3065 3.54      
7 E 3222 3065 3.54      
8 E 2642 2514 1963.15      
8 E 2642 2514 1963.15      
9 E 1510 1437 1.61      
9 E 1510 1437 1.61      
10 E 1412 1343 0.90      
10 E 1412 1343 0.90      
11 E 1221 1162 14.36      
11 E 1221 1162 14.36      
12 E 874 831 71.51      
12 E 874 831 71.51      

Unscaled Zero Point Vibrational Energy (zpe) 15819.2 cm-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 15051.9 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/Def2TZVPP
ABC
2.73981 0.67518 0.67518

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP2/Def2TZVPP

Point Group is C3v

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.000 -0.796
N2 0.000 0.000 0.704
H3 0.000 -1.032 -1.127
H4 -0.894 0.516 -1.127
H5 0.894 0.516 -1.127
H6 0.000 0.987 1.077
H7 -0.855 -0.494 1.077
H8 0.855 -0.494 1.077

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7 H8
C11.50041.08421.08421.08422.11742.11742.1174
N21.50042.10222.10222.10221.05541.05541.0554
H31.08422.10221.78831.78832.98952.42462.4246
H41.08422.10221.78831.78832.42462.42462.9895
H51.08422.10221.78831.78832.42462.98952.4246
H62.11741.05542.98952.42462.42461.71021.7102
H72.11741.05542.42462.42462.98951.71021.7102
H82.11741.05542.42462.98952.42461.71021.7102

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 110.678 C1 N2 H7 110.678
C1 N2 H8 110.678 N2 C1 H3 107.764
N2 C1 H4 107.764 N2 C1 H5 107.764
H3 C1 H4 111.123 H3 C1 H5 111.123
H4 C1 H5 111.123 H6 N2 H7 108.238
H6 N2 H8 108.238 H7 N2 H8 108.238
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability