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All results from a given calculation for CH3NHCH3 (Dimethylamine)

using model chemistry: CCSD/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 CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-134.914868
Energy at 298.15K 
HF Energy-134.294503
Nuclear repulsion energy84.282646
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD/aug-cc-pVTZ
ABC
1.14592 0.31399 0.27638

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.027 0.586 0.000
H2 -0.777 1.197 0.000
C3 0.027 -0.223 1.207
C4 0.027 -0.223 -1.207
H5 -0.802 -0.945 1.256
H6 -0.802 -0.945 -1.256
H7 0.961 -0.786 1.263
H8 0.961 -0.786 -1.263
H9 -0.026 0.422 2.084
H10 -0.026 0.422 -2.084

Atom - Atom Distances (Å)
  N1 H2 C3 C4 H5 H6 H7 H8 H9 H10
N11.01011.45341.45342.14672.14672.08562.08562.09132.0913
H21.01012.03012.03012.48322.48322.92392.92392.34712.3471
C31.45342.03012.41501.10032.69771.09182.70041.09013.3548
C41.45342.03012.41502.69771.10032.70041.09183.35481.0901
H52.14672.48321.10032.69772.51211.76973.07861.77733.6920
H62.14672.48322.69771.10032.51213.07861.76973.69201.7773
H72.08562.92391.09182.70041.76973.07862.52611.76303.6929
H82.08562.92392.70041.09183.07861.76972.52613.69291.7630
H92.09132.34711.09013.35481.77733.69201.76303.69294.1685
H102.09132.34713.35481.09013.69201.77733.69291.76304.1685

picture of Dimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C3 H5 113.697 N1 C3 H7 109.231
N1 C3 H9 109.790 N1 C4 H6 113.697
N1 C4 H8 109.231 N1 C4 H10 109.790
H2 N1 C3 109.674 H2 N1 C4 109.674
C3 N1 C4 112.359 H5 C3 H7 107.668
H5 C3 H9 108.473 H6 C4 H8 107.668
H6 C4 H10 108.473 H7 C3 H9 107.803
H8 C4 H10 107.803
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability