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All results from a given calculation for N(CH3)3 (Trimethylamine)

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 C3V 1A1
Energy calculated at CCSD/aug-cc-pVTZ
 hartrees
Energy at 0K-174.143603
Energy at 298.15K 
HF Energy-173.335108
Nuclear repulsion energy138.994173
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
0.29295 0.29295 0.16682

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 -0.000 0.391
C2 0.001 1.376 -0.064
C3 1.191 -0.689 -0.064
C4 -1.192 -0.687 -0.064
H5 0.001 1.458 -1.164
H6 1.262 -0.730 -1.164
H7 -1.263 -0.728 -1.164
H8 -0.883 1.890 0.316
H9 0.886 1.888 0.316
H10 2.078 -0.180 0.316
H11 1.192 -1.712 0.316
H12 -1.195 -1.710 0.316
H13 -2.078 -0.177 0.316

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44941.44941.44942.13142.13142.13142.08722.08722.08722.08722.08722.0872
C21.44942.38372.38371.10352.68992.68991.09071.09072.62303.33133.33132.6230
C31.44942.38372.38372.68991.10352.68993.33132.62301.09071.09072.62303.3313
C41.44942.38372.38372.68992.68991.10352.62303.33133.33132.62301.09071.0907
H52.13141.10352.68992.68992.52462.52461.77761.77763.03093.69503.69503.0309
H62.13142.68991.10352.68992.52462.52463.69503.03091.77751.77753.03093.6950
H72.13142.68992.68991.10352.52462.52463.03093.69503.69503.03091.77751.7775
H82.08721.09073.33132.62301.77763.69503.03091.76933.61284.15643.61282.3872
H92.08721.09072.62303.33131.77763.03093.69501.76932.38723.61284.15643.6128
H102.08722.62301.09073.33133.03091.77753.69503.61282.38721.76933.61284.1565
H112.08723.33131.09072.62303.69501.77753.03094.15643.61281.76932.38713.6128
H122.08723.33132.62301.09073.69503.03091.77753.61284.15643.61282.38711.7693
H132.08722.62303.33131.09073.03093.69501.77752.38723.61284.15653.61281.7693

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.508 N1 C2 H8 109.702
N1 C2 H9 109.702 N1 C3 H6 112.509
N1 C3 H10 109.705 N1 C3 H11 109.702
N1 C4 H7 112.509 N1 C4 H12 109.702
N1 C4 H13 109.705 C2 N1 C3 110.634
C2 N1 C4 110.634 C3 N1 C4 110.634
H5 C2 H8 108.214 H5 C2 H9 108.214
H6 C3 H10 108.213 H6 C3 H11 108.213
H7 C4 H12 108.213 H7 C4 H13 108.213
H8 C2 H9 108.401 H10 C3 H11 108.398
H12 C4 H13 108.398
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability