CCCBDB calculation results Page

Energy calculated at PM3

	hartrees
Energy at 0K
Energy at 298.15K	-0.042443
HF Energy	-0.042443
Nuclear repulsion energy	209.389843

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 PM3

Rotational Constants (cm^-1) from geometry optimized at PM3

A	B	C
0.07770	0.07770	0.04338

See section I.F.4 to change rotational constant units

Geometric Data calculated at PM3

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	-0.049
C2	-0.472	1.351	0.376
C3	-0.934	-1.084	0.376
C4	1.406	-0.267	0.376
C5	0.277	2.449	-0.355
C6	-2.259	-0.985	-0.355
C7	1.982	-1.464	-0.355
H8	-1.561	1.397	0.147
H9	-0.376	1.483	1.475
H10	-0.430	-2.050	0.147
H11	-1.097	-1.067	1.475
H12	1.990	0.653	0.147
H13	1.473	-0.416	1.475
H14	1.368	2.332	-0.236
H15	0.065	2.446	-1.432
H16	0.000	3.436	0.035
H17	-2.703	0.019	-0.236
H18	-2.151	-1.167	-1.432
H19	-2.975	-1.718	0.035
H20	1.335	-2.350	-0.236
H21	2.086	-1.279	-1.432
H22	2.975	-1.718	0.035

Atom - Atom Distances (Å)

	N1	C2	C3	C4	C5	C6	C7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20	H21	H22
N1		1.4928	1.4928	1.4928	2.4831	2.4831	2.4831	2.1039	2.1598	2.1039	2.1598	2.1039	2.1598	2.7095	2.8109	3.4368	2.7095	2.8109	3.4368	2.7095	2.8109	3.4368
C2	1.4928		2.4789	2.4789	1.5159	3.0305	3.8053	1.1136	1.1117	3.4094	2.7293	2.5695	2.8484	2.1722	2.1804	2.1642	2.6701	3.5252	3.9756	4.1641	4.0901	4.6280
C3	1.4928	2.4789		2.4789	3.8053	1.5159	3.0305	2.5695	2.8484	1.1136	1.1117	3.4094	2.7293	4.1641	4.0901	4.6280	2.1722	2.1804	2.1642	2.6701	3.5252	3.9756
C4	1.4928	2.4789	2.4789		3.0305	3.8053	1.5159	3.4094	2.7293	2.5695	2.8484	1.1136	1.1117	2.6701	3.5252	3.9756	4.1641	4.0901	4.6280	2.1722	2.1804	2.1642
C5	2.4831	1.5159	3.8053	3.0305		4.2680	4.2680	2.1754	2.1695	4.5814	4.1949	2.5325	3.6037	1.1034	1.0976	1.0969	3.8467	4.4859	5.2998	4.9155	4.2814	4.9794
C6	2.4831	3.0305	1.5159	3.8053	4.2680		4.2680	2.5325	3.6037	2.1754	2.1695	4.5814	4.1949	4.9155	4.2814	4.9794	1.1034	1.0976	1.0969	3.8467	4.4859	5.2998
C7	2.4831	3.8053	3.0305	1.5159	4.2680	4.2680		4.5814	4.1949	2.5325	3.6037	2.1754	2.1695	3.8467	4.4859	5.2998	4.9155	4.2814	4.9794	1.1034	1.0976	1.0969
H8	2.1039	1.1136	2.5695	3.4094	2.1754	2.5325	4.5814		1.7820	3.6282	2.8380	3.6282	3.7755	3.0973	2.4970	2.5695	1.8312	3.0685	3.4235	4.7516	4.7911	5.5039
H9	2.1598	1.1117	2.8484	2.7293	2.1695	3.6037	4.1949	1.7820		3.7755	2.6507	2.8380	2.6507	2.5862	3.0940	2.4551	3.2390	4.3158	4.3683	4.5337	4.7059	4.8533
H10	2.1039	3.4094	1.1136	2.5695	4.5814	2.1754	2.5325	3.6282	3.7755		1.7820	3.6282	2.8380	4.7516	4.7911	5.5039	3.0973	2.4970	2.5695	1.8312	3.0685	3.4235
H11	2.1598	2.7293	1.1117	2.8484	4.1949	2.1695	3.6037	2.8380	2.6507	1.7820		3.7755	2.6507	4.5337	4.7059	4.8533	2.5862	3.0940	2.4551	3.2390	4.3158	4.3683
H12	2.1039	2.5695	3.4094	1.1136	2.5325	4.5814	2.1754	3.6282	2.8380	3.6282	3.7755		1.7820	1.8312	3.0685	3.4235	4.7516	4.7911	5.5039	3.0973	2.4970	2.5695
H13	2.1598	2.8484	2.7293	1.1117	3.6037	4.1949	2.1695	3.7755	2.6507	2.8380	2.6507	1.7820		3.2390	4.3158	4.3683	4.5337	4.7059	4.8533	2.5862	3.0940	2.4551
H14	2.7095	2.1722	4.1641	2.6701	1.1034	4.9155	3.8467	3.0973	2.5862	4.7516	4.5337	1.8312	3.2390		1.7717	1.7786	4.6818	5.1036	5.9442	4.6818	3.8710	4.3654
H15	2.8109	2.1804	4.0901	3.5252	1.0976	4.2814	4.4859	2.4970	3.0940	4.7911	4.7059	3.0685	4.3158	1.7717		1.7707	3.8710	4.2384	5.3606	5.1036	4.2384	5.2878
H16	3.4368	2.1642	4.6280	3.9756	1.0969	4.9794	5.2998	2.5695	2.4551	5.5039	4.8533	3.4235	4.3683	1.7786	1.7707		4.3654	5.2878	5.9510	5.9442	5.3606	5.9510
H17	2.7095	2.6701	2.1722	4.1641	3.8467	1.1034	4.9155	1.8312	3.2390	3.0973	2.5862	4.7516	4.5337	4.6818	3.8710	4.3654		1.7717	1.7786	4.6818	5.1036	5.9442
H18	2.8109	3.5252	2.1804	4.0901	4.4859	1.0976	4.2814	3.0685	4.3158	2.4970	3.0940	4.7911	4.7059	5.1036	4.2384	5.2878	1.7717		1.7707	3.8710	4.2384	5.3606
H19	3.4368	3.9756	2.1642	4.6280	5.2998	1.0969	4.9794	3.4235	4.3683	2.5695	2.4551	5.5039	4.8533	5.9442	5.3606	5.9510	1.7786	1.7707		4.3654	5.2878	5.9510
H20	2.7095	4.1641	2.6701	2.1722	4.9155	3.8467	1.1034	4.7516	4.5337	1.8312	3.2390	3.0973	2.5862	4.6818	5.1036	5.9442	4.6818	3.8710	4.3654		1.7717	1.7786
H21	2.8109	4.0901	3.5252	2.1804	4.2814	4.4859	1.0976	4.7911	4.7059	3.0685	4.3158	2.4970	3.0940	3.8710	4.2384	5.3606	5.1036	4.2384	5.2878	1.7717		1.7707
H22	3.4368	4.6280	3.9756	2.1642	4.9794	5.2998	1.0969	5.5039	4.8533	3.4235	4.3683	2.5695	2.4551	4.3654	5.2878	5.9510	5.9442	5.3606	5.9510	1.7786	1.7707

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.237	N1	C2	H8	106.743
N1	C2	H9	111.202	N1	C3	C6	111.237
N1	C3	H10	106.743	N1	C3	H11	111.202
N1	C4	C7	111.237	N1	C4	H12	106.743
N1	C4	H13	111.202	C2	N1	C3	112.257
C2	N1	C4	112.257	C2	C5	H14	111.072
C2	C5	H15	112.093	C2	C5	H16	110.833
C3	N1	C4	112.257	C3	C6	H17	111.072
C3	C6	H18	112.093	C3	C6	H19	110.833
C4	C7	H20	111.072	C4	C7	H21	112.093
C4	C7	H22	110.833	C5	C2	H8	110.714
C5	C2	H9	110.369	C6	C3	H10	110.714
C6	C3	H11	110.369	C7	C4	H12	110.714
C7	C4	H13	110.369	H8	C2	H9	106.411
H10	C3	H11	106.411	H12	C4	H13	106.411
H14	C5	H15	107.204	H14	C5	H16	107.861
H15	C5	H16	107.579	H17	C6	H18	107.204
H17	C6	H19	107.861	H18	C6	H19	107.579
H20	C7	H21	107.204	H20	C7	H22	107.861
H21	C7	H22	107.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PM3

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: PM3

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)