CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C3	¹A

Energy calculated at MP4=FULL/cc-pVDZ

	hartrees
Energy at 0K	-291.586248
Energy at 298.15K
HF Energy	-290.391571
Nuclear repulsion energy	335.069815

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 MP4=FULL/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP4=FULL/cc-pVDZ

A	B	C
0.07666	0.07666	0.04403

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

Geometric Data calculated at MP4=FULL/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.018
C2	0.333	1.357	-0.447
C3	1.009	-0.967	-0.447
C4	-1.342	-0.390	-0.447
C5	-0.300	2.440	0.431
C6	2.263	-0.960	0.431
C7	-1.963	-1.480	0.431
H8	1.431	1.472	-0.405
H9	0.042	1.500	-1.516
H10	0.559	-1.975	-0.405
H11	1.278	-0.786	-1.516
H12	-1.990	0.504	-0.405
H13	-1.320	-0.714	-1.516
H14	-1.404	2.395	0.412
H15	0.027	2.312	1.478
H16	0.000	3.446	0.084
H17	2.776	0.018	0.412
H18	1.988	-1.179	1.478
H19	2.984	-1.723	0.084
H20	-1.372	-2.413	0.412
H21	-2.016	-1.132	1.478
H22	-2.984	-1.723	0.084

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		1.4727	1.4727	1.4727	2.4931	2.4931	2.4931	2.0960	2.1460	2.0960	2.1460	2.0960	2.1460	2.8040	2.7343	3.4464	2.8040	2.7343	3.4464	2.8040	2.7343	3.4464
C2	1.4727		2.4207	2.4207	1.5313	3.1412	3.7543	1.1048	1.1178	3.3406	2.5752	2.4756	2.8578	2.1980	2.1699	2.1804	2.9153	3.5887	4.0984	4.2265	3.9266	4.5577
C3	1.4727	2.4207		2.4207	3.7543	1.5313	3.1412	2.4756	2.8578	1.1048	1.1178	3.3406	2.5752	4.2265	3.9266	4.5577	2.1980	2.1699	2.1804	2.9153	3.5887	4.0984
C4	1.4727	2.4207	2.4207		3.1412	3.7543	1.5313	3.3406	2.5752	2.4756	2.8578	1.1048	1.1178	2.9153	3.5887	4.0984	4.2265	3.9266	4.5577	2.1980	2.1699	2.1804
C5	2.4931	1.5313	3.7543	3.1412		4.2584	4.2584	2.1530	2.1895	4.5755	4.0859	2.7031	3.8448	1.1046	1.1041	1.1055	3.9154	4.4084	5.3140	4.9705	4.0987	4.9654
C6	2.4931	3.1412	1.5313	3.7543	4.2584		4.2584	2.7031	3.8448	2.1530	2.1895	4.5755	4.0859	4.9705	4.0987	4.9654	1.1046	1.1041	1.1055	3.9154	4.4084	5.3140
C7	2.4931	3.7543	3.1412	1.5313	4.2584	4.2584		4.5755	4.0859	2.7031	3.8448	2.1530	2.1895	3.9154	4.4084	5.3140	4.9705	4.0987	4.9654	1.1046	1.1041	1.1055
H8	2.0960	1.1048	2.4756	3.3406	2.1530	2.7031	4.5755		1.7794	3.5558	2.5211	3.5558	3.6853	3.0914	2.4944	2.4867	2.1424	3.2994	3.5857	4.8602	4.7124	5.4717
H9	2.1460	1.1178	2.8578	2.5752	2.1895	3.8448	4.0859	1.7794		3.6853	2.5993	2.5211	2.5993	2.5706	3.1023	2.5194	3.6595	4.4649	4.6483	4.5860	4.4862	4.7014
H10	2.0960	3.3406	1.1048	2.4756	4.5755	2.1530	2.7031	3.5558	3.6853		1.7794	3.5558	2.5211	4.8602	4.7124	5.4717	3.0914	2.4944	2.4867	2.1424	3.2994	3.5857
H11	2.1460	2.5752	1.1178	2.8578	4.0859	2.1895	3.8448	2.5211	2.5993	1.7794		3.6853	2.5993	4.5860	4.4862	4.7014	2.5706	3.1023	2.5194	3.6595	4.4649	4.6483
H12	2.0960	2.4756	3.3406	1.1048	2.7031	4.5755	2.1530	3.5558	2.5211	3.5558	3.6853		1.7794	2.1424	3.2994	3.5857	4.8602	4.7124	5.4717	3.0914	2.4944	2.4867
H13	2.1460	2.8578	2.5752	1.1178	3.8448	4.0859	2.1895	3.6853	2.5993	2.5211	2.5993	1.7794		3.6595	4.4649	4.6483	4.5860	4.4862	4.7014	2.5706	3.1023	2.5194
H14	2.8040	2.1980	4.2265	2.9153	1.1046	4.9705	3.9154	3.0914	2.5706	4.8602	4.5860	2.1424	3.6595		1.7864	1.7838	4.8085	5.0418	6.0265	4.8085	3.7353	4.4230
H15	2.7343	2.1699	3.9266	3.5887	1.1041	4.0987	4.4084	2.4944	3.1023	4.7124	4.4862	3.2994	4.4649	1.7864		1.7974	3.7353	4.0041	5.1926	5.0418	4.0041	5.2239
H16	3.4464	2.1804	4.5577	4.0984	1.1055	4.9654	5.3140	2.4867	2.5194	5.4717	4.7014	3.5857	4.6483	1.7838	1.7974		4.4230	5.2239	5.9682	6.0265	5.1926	5.9682
H17	2.8040	2.9153	2.1980	4.2265	3.9154	1.1046	4.9705	2.1424	3.6595	3.0914	2.5706	4.8602	4.5860	4.8085	3.7353	4.4230		1.7864	1.7838	4.8085	5.0418	6.0265
H18	2.7343	3.5887	2.1699	3.9266	4.4084	1.1041	4.0987	3.2994	4.4649	2.4944	3.1023	4.7124	4.4862	5.0418	4.0041	5.2239	1.7864		1.7974	3.7353	4.0041	5.1926
H19	3.4464	4.0984	2.1804	4.5577	5.3140	1.1055	4.9654	3.5857	4.6483	2.4867	2.5194	5.4717	4.7014	6.0265	5.1926	5.9682	1.7838	1.7974		4.4230	5.2239	5.9682
H20	2.8040	4.2265	2.9153	2.1980	4.9705	3.9154	1.1046	4.8602	4.5860	2.1424	3.6595	3.0914	2.5706	4.8085	5.0418	6.0265	4.8085	3.7353	4.4230		1.7864	1.7838
H21	2.7343	3.9266	3.5887	2.1699	4.0987	4.4084	1.1041	4.7124	4.4862	3.2994	4.4649	2.4944	3.1023	3.7353	4.0041	5.1926	5.0418	4.0041	5.2239	1.7864		1.7974
H22	3.4464	4.5577	4.0984	2.1804	4.9654	5.3140	1.1055	5.4717	4.7014	3.5857	4.6483	2.4867	2.5194	4.4230	5.2239	5.9682	6.0265	5.1926	5.9682	1.7838	1.7974

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.167	N1	C2	H8	107.968
N1	C2	H9	111.134	N1	C3	C6	112.167
N1	C3	H10	107.968	N1	C3	H11	111.134
N1	C4	C7	112.167	N1	C4	H12	107.968
N1	C4	H13	111.134	C2	N1	C3	110.537
C2	N1	C4	110.537	C2	C5	H14	111.977
C2	C5	H15	109.785	C2	C5	H16	110.523
C3	N1	C4	110.537	C3	C6	H17	111.977
C3	C6	H18	109.785	C3	C6	H19	110.523
C4	C7	H20	111.977	C4	C7	H21	109.785
C4	C7	H22	110.523	C5	C2	H8	108.433
C5	C2	H9	110.516	C6	C3	H10	108.433
C6	C3	H11	110.516	C7	C4	H12	108.433
C7	C4	H13	110.516	H8	C2	H9	106.381
H10	C3	H11	106.381	H12	C4	H13	106.381
H14	C5	H15	107.959	H14	C5	H16	107.631
H15	C5	H16	108.870	H17	C6	H18	107.959
H17	C6	H19	107.631	H18	C6	H19	108.870
H20	C7	H21	107.959	H20	C7	H22	107.631
H21	C7	H22	108.870

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP4=FULL/cc-pVDZ

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: MP4=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)