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

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 C3V 1A1
Energy calculated at QCISD/aug-cc-pVTZ
 hartrees
Energy at 0K-174.144784
Energy at 298.15K 
HF Energy-173.335068
Nuclear repulsion energy138.971978
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
0.29286 0.29286 0.16679

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
N1 0.000 0.000 0.391
C2 1.376 0.000 -0.063
C3 -0.688 -1.192 -0.064
C4 -0.688 1.192 -0.064
H5 1.457 0.000 -1.164
H6 -0.729 -1.262 -1.164
H7 -0.729 1.262 -1.164
H8 1.889 0.885 0.316
H9 1.890 -0.885 0.316
H10 -0.178 -2.079 0.316
H11 -1.711 -1.194 0.316
H12 -1.711 1.193 0.316
H13 -0.179 2.079 0.316

Atom - Atom Distances (Å)
  N1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11 H12 H13
N11.44961.44971.44972.13152.13182.13182.08772.08772.08772.08772.08772.0877
C21.44962.38412.38411.10372.69012.69011.09091.09092.62353.33193.33192.6235
C31.44972.38412.38402.68991.10382.69003.33202.62361.09091.09092.62333.3318
C41.44972.38412.38402.68992.69001.10382.62363.33203.33182.62331.09091.0909
H52.13151.10372.68992.68992.52412.52411.77791.77793.03123.69513.69513.0312
H62.13182.69011.10382.69002.52412.52423.69533.03131.77801.77793.03103.6953
H72.13182.69012.69001.10382.52412.52423.03133.69533.69533.03101.77791.7780
H82.08771.09093.33202.62361.77793.69533.03131.76953.61374.15743.61382.3879
H92.08771.09092.62363.33201.77793.03133.69531.76952.38793.61384.15743.6137
H102.08772.62351.09093.33183.03121.77803.69533.61372.38791.76973.61344.1573
H112.08773.33191.09092.62333.69511.77793.03104.15743.61381.76972.38733.6134
H122.08773.33192.62331.09093.69513.03101.77793.61384.15743.61342.38731.7697
H132.08772.62353.33181.09093.03123.69531.77802.38793.61374.15733.61341.7697

picture of Trimethylamine state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
N1 C2 H5 112.487 N1 C2 H8 109.717
N1 C2 H9 109.717 N1 C3 H6 112.495
N1 C3 H10 109.703 N1 C3 H11 109.706
N1 C4 H7 112.495 N1 C4 H12 109.706
N1 C4 H13 109.703 C2 N1 C3 110.629
C2 N1 C4 110.629 C3 N1 C4 110.616
H5 C2 H8 108.211 H5 C2 H9 108.211
H6 C3 H10 108.216 H6 C3 H11 108.212
H7 C4 H12 108.212 H7 C4 H13 108.216
H8 C2 H9 108.396 H10 C3 H11 108.408
H12 C4 H13 108.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability