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

using model chemistry: CID/daug-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 CID/daug-cc-pVTZ
 hartrees
Energy at 0K-95.651489
Energy at 298.15K 
HF Energy-95.256064
Nuclear repulsion energy42.255337
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 CID/daug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CID/daug-cc-pVTZ
ABC
3.51110 0.76827 0.73792

See section I.F.4 to change rotational constant units
Geometric Data calculated at CID/daug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.049 0.703 0.000
N2 0.049 -0.754 0.000
H3 -0.942 1.158 0.000
H4 0.584 1.060 0.874
H5 0.584 1.060 -0.874
H6 -0.433 -1.108 -0.807
H7 -0.433 -1.108 0.807

Atom - Atom Distances (Å)
  C1 N2 H3 H4 H5 H6 H7
C11.45641.09031.08471.08472.04052.0405
N21.45642.15302.08262.08261.00491.0049
H31.09032.15301.76051.76052.45832.4583
H41.08472.08261.76051.74802.92552.3954
H51.08472.08261.76051.74802.39542.9255
H62.04051.00492.45832.92552.39541.6137
H72.04051.00492.45832.39542.92551.6137

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 110.658 C1 N2 H7 110.658
N2 C1 H3 114.664 N2 C1 H4 109.206
N2 C1 H5 109.206 H3 C1 H4 108.076
H3 C1 H5 108.076 H4 C1 H5 107.366
H6 N2 H7 106.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability