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

using model chemistry: CCSD=FULL/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=FULL/cc-pVQZ
 hartrees
Energy at 0K-95.771731
Energy at 298.15K 
HF Energy-95.261107
Nuclear repulsion energy42.243182
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=FULL/cc-pVQZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/cc-pVQZ
ABC
3.50060 0.76850 0.73884

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.050 0.701 0.000
N2 0.050 -0.754 0.000
H3 -0.940 1.162 0.000
H4 0.586 1.059 0.874
H5 0.586 1.059 -0.874
H6 -0.442 -1.103 -0.806
H7 -0.442 -1.103 0.806

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45571.09161.08571.08572.03682.0368
N21.45572.15652.08292.08291.00671.0067
H31.09162.15651.76161.76162.45502.4550
H41.08572.08291.76161.74732.92472.3952
H51.08572.08291.76161.74732.39522.9247
H62.03681.00672.45502.92472.39521.6121
H72.03681.00672.45502.39522.92471.6121

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 110.281 C1 N2 H7 110.281
N2 C1 H3 114.935 N2 C1 H4 109.222
N2 C1 H5 109.222 H3 C1 H4 108.011
H3 C1 H5 108.011 H4 C1 H5 107.159
H6 N2 H7 106.384
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability