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

using model chemistry: CCSD(T)/aug-cc-pVQZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
Energy calculated at CCSD(T)/aug-cc-pVQZ
 hartrees
Energy at 0K-95.731218
Energy at 298.15K 
HF Energy-95.261415
Nuclear repulsion energy42.009067
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 CCSD(T)/aug-cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD(T)/aug-cc-pVQZ
ABC
3.45961 0.75956 0.73049

See section I.F.4 to change rotational constant units
Geometric Data calculated at CCSD(T)/aug-cc-pVQZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.051 0.706 0.000
N2 0.051 -0.760 0.000
H3 -0.944 1.167 0.000
H4 0.590 1.062 0.879
H5 0.590 1.062 -0.879
H6 -0.448 -1.106 -0.810
H7 -0.448 -1.106 0.810

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.46601.09601.09011.09012.04652.0465
N21.46602.16782.09262.09261.01241.0124
H31.09602.16781.77041.77042.46242.4624
H41.09012.09261.77041.75712.93692.4040
H51.09012.09261.77041.75712.40402.9369
H62.04651.01242.46242.93692.40401.6198
H72.04651.01242.46242.40402.93691.6198

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 109.982 C1 N2 H7 109.982
N2 C1 H3 114.825 N2 C1 H4 109.022
N2 C1 H5 109.022 H3 C1 H4 108.160
H3 C1 H5 108.160 H4 C1 H5 107.403
H6 N2 H7 106.254
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability