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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: QCISD/aug-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/aug-cc-pVTZ
 hartrees
Energy at 0K-134.915725
Energy at 298.15K 
HF Energy-134.294473
Nuclear repulsion energy84.265265
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at QCISD/aug-cc-pVTZ
ABC
1.14526 0.31389 0.27628

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.586 0.000
H2 -0.778 1.197 0.000
C3 0.027 -0.223 1.208
C4 0.027 -0.223 -1.208
H5 -0.802 -0.945 1.256
H6 -0.802 -0.945 -1.256
H7 0.961 -0.787 1.263
H8 0.961 -0.787 -1.263
H9 -0.026 0.422 2.085
H10 -0.026 0.422 -2.085

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01031.45371.45372.14722.14722.08602.08602.09172.0917
H21.01032.03052.03052.48382.48382.92442.92442.34762.3476
C31.45372.03052.41551.10052.69821.09202.70101.09033.3555
C41.45372.03052.41552.69821.10052.70101.09203.35551.0903
H52.14722.48381.10052.69822.51261.77013.07921.77773.6927
H62.14722.48382.69821.10052.51263.07921.77013.69271.7777
H72.08602.92441.09202.70101.77013.07922.52661.76333.6937
H82.08602.92442.70101.09203.07921.77012.52663.69371.7633
H92.09172.34761.09033.35551.77773.69271.76333.69374.1693
H102.09172.34763.35551.09033.69271.77773.69371.76334.1693

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.696 N1 C3 H7 109.228
N1 C3 H9 109.789 N1 C4 H6 113.696
N1 C4 H8 109.228 N1 C4 H10 109.789
H2 N1 C3 109.676 H2 N1 C4 109.676
C3 N1 C4 112.361 H5 C3 H7 107.667
H5 C3 H9 108.474 H6 C4 H8 107.667
H6 C4 H10 108.474 H7 C3 H9 107.807
H8 C4 H10 107.807
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability