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

using model chemistry: CCSD=FULL/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=FULL/aug-cc-pVTZ
 hartrees
Energy at 0K-174.219889
Energy at 298.15K 
HF Energy-173.335502
Nuclear repulsion energy139.480209
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/aug-cc-pVTZ
Rotational Constants (cm-1) from geometry optimized at CCSD=FULL/aug-cc-pVTZ
ABC
0.29507 0.29506 0.16786

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.389
C2 -1.371 0.000 -0.064
C3 0.685 1.187 -0.064
C4 0.685 -1.187 -0.064
H5 -1.453 0.000 -1.161
H6 0.727 1.258 -1.161
H7 0.726 -1.258 -1.161
H8 -1.880 -0.882 0.318
H9 -1.880 0.883 0.318
H10 0.176 2.070 0.318
H11 1.705 1.187 0.318
H12 1.704 -1.187 0.318
H13 0.175 -2.070 0.318

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44321.44311.44312.12412.12402.12402.07822.07822.07822.07822.07822.0782
C21.44322.37382.37381.10062.68032.68031.08811.08812.61153.31803.31802.6115
C31.44312.37382.37372.68031.10062.68033.31802.61141.08811.08812.61143.3180
C41.44312.37382.37372.68032.68031.10062.61143.31803.31802.61141.08811.0881
H52.12411.10062.68032.68032.51612.51611.77451.77453.02043.68293.68293.0204
H62.12402.68031.10062.68032.51612.51613.68283.02031.77441.77443.02023.6828
H72.12402.68032.68031.10062.51612.51613.02033.68283.68283.02021.77441.7744
H82.07821.08813.31802.61141.77453.68283.02031.76513.59754.13913.59752.3741
H92.07821.08812.61143.31801.77453.02033.68281.76512.37413.59754.13913.5975
H102.07822.61151.08813.31803.02041.77443.68283.59752.37411.76503.59754.1391
H112.07823.31801.08812.61143.68291.77443.02024.13913.59751.76502.37403.5975
H122.07823.31802.61141.08813.68293.02021.77443.59754.13913.59752.37401.7650
H132.07822.61153.31801.08813.02043.68281.77442.37413.59754.13913.59751.7650

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.539 N1 C2 H8 109.574
N1 C2 H9 109.574 N1 C3 H6 112.537
N1 C3 H10 109.579 N1 C3 H11 109.576
N1 C4 H7 112.537 N1 C4 H12 109.576
N1 C4 H13 109.579 C2 N1 C3 110.659
C2 N1 C4 110.659 C3 N1 C4 110.659
H5 C2 H8 108.332 H5 C2 H9 108.332
H6 C3 H10 108.329 H6 C3 H11 108.330
H7 C4 H12 108.330 H7 C4 H13 108.329
H8 C2 H9 108.394 H10 C3 H11 108.391
H12 C4 H13 108.391
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability