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All results from a given calculation for CH3NH2 (methyl amine)

using model chemistry: QCISD(TQ)/cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at QCISD(TQ)/cc-pVTZ
 hartrees
Energy at 0K-95.696763
Energy at 298.15K 
HF Energy-95.252954
Nuclear repulsion energy41.968611
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(TQ)/cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD(TQ)/cc-pVTZ
ABC
3.44895 0.75743 0.72981

See section I.F.4 to change rotational constant units
Geometric Data calculated at QCISD(TQ)/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.052 0.706 0.000
N2 0.052 -0.763 0.000
H3 -0.941 1.171 0.000
H4 0.592 1.063 0.878
H5 0.592 1.063 -0.878
H6 -0.463 -1.097 -0.806
H7 -0.463 -1.097 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46861.09701.09081.09082.04072.0407
N21.46862.17392.09642.09641.01351.0135
H31.09702.17391.77031.77032.45362.4536
H41.09082.09641.77031.75632.93492.4044
H51.09082.09641.77031.75632.40442.9349
H62.04071.01352.45362.93492.40441.6127
H72.04071.01352.45362.40442.93491.6127

picture of methyl amine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N2 H6 109.234 C1 N2 H7 109.234
N2 C1 H3 115.078 N2 C1 H4 109.097
N2 C1 H5 109.097 H3 C1 H4 108.029
H3 C1 H5 108.029 H4 C1 H5 107.231
H6 N2 H7 105.422
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability