CCCBDB calculation results Page

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

Energy calculated at MP4/3-21G

	hartrees
Energy at 0K	-289.524303
Energy at 298.15K
HF Energy	-288.761838
Nuclear repulsion energy	331.638679

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 MP4/3-21G

Rotational Constants (cm^-1) from geometry optimized at MP4/3-21G

A	B	C
0.07511	0.07511	0.04292

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

Geometric Data calculated at MP4/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.026
C2	0.357	1.387	-0.447
C3	1.022	-1.003	-0.447
C4	-1.379	-0.384	-0.447
C5	-0.338	2.464	0.426
C6	2.303	-0.939	0.426
C7	-1.965	-1.524	0.426
H8	1.445	1.500	-0.342
H9	0.110	1.530	-1.520
H10	0.577	-2.001	-0.342
H11	1.270	-0.860	-1.520
H12	-2.021	0.501	-0.342
H13	-1.380	-0.670	-1.520
H14	-1.430	2.423	0.319
H15	-0.082	2.284	1.478
H16	0.000	3.469	0.133
H17	2.814	0.027	0.319
H18	2.019	-1.071	1.478
H19	3.004	-1.735	0.133
H20	-1.384	-2.450	0.319
H21	-1.937	-1.213	1.478
H22	-3.004	-1.735	0.133

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		1.5081	1.5081	1.5081	2.5188	2.5188	2.5188	2.1149	2.1777	2.1149	2.1777	2.1149	2.1777	2.8293	2.7071	3.4708	2.8292	2.7071	3.4708	2.8293	2.7071	3.4708
C2	1.5081		2.4802	2.4802	1.5506	3.1556	3.8246	1.0987	1.1101	3.3967	2.6519	2.5401	2.8978	2.2036	2.1682	2.1910	2.9108	3.5362	4.1337	4.2825	3.9652	4.6236
C3	1.5081	2.4802		2.4802	3.8246	1.5506	3.1556	2.5401	2.8978	1.0987	1.1101	3.3967	2.6519	4.2825	3.9652	4.6236	2.2036	2.1682	2.1910	2.9108	3.5362	4.1337
C4	1.5081	2.4802	2.4802		3.1556	3.8246	1.5506	3.3967	2.6519	2.5401	2.8978	1.0987	1.1101	2.9108	3.5362	4.1337	4.2825	3.9652	4.6236	2.2036	2.1682	2.1910
C5	2.5188	1.5506	3.8246	3.1556		4.3074	4.3074	2.1668	2.2038	4.6219	4.1735	2.6973	3.8328	1.0984	1.0975	1.1001	3.9854	4.3764	5.3742	5.0254	4.1450	4.9822
C6	2.5188	3.1556	1.5506	3.8246	4.3074		4.3074	2.6973	3.8328	2.1668	2.2038	4.6219	4.1735	5.0254	4.1450	4.9822	1.0984	1.0975	1.1001	3.9854	4.3764	5.3742
C7	2.5188	3.8246	3.1556	1.5506	4.3074	4.3074		4.6219	4.1735	2.6973	3.8328	2.1668	2.2038	3.9854	4.3764	5.3742	5.0254	4.1450	4.9822	1.0984	1.0975	1.1001
H8	2.1149	1.0987	2.5401	3.3967	2.1668	2.6973	4.6219		1.7807	3.6073	2.6436	3.6073	3.7517	3.0911	2.5008	2.4879	2.1169	3.2013	3.6222	4.9033	4.7014	5.5211
H9	2.1777	1.1101	2.8978	2.6519	2.2038	3.8328	4.1735	1.7807		3.7517	2.6568	2.6436	2.6568	2.5596	3.0966	2.5504	3.5990	4.4036	4.6656	4.6319	4.5491	4.8049
H10	2.1149	3.3967	1.0987	2.5401	4.6219	2.1668	2.6973	3.6073	3.7517		1.7807	3.6073	2.6436	4.9033	4.7014	5.5211	3.0911	2.5008	2.4879	2.1169	3.2013	3.6222
H11	2.1777	2.6519	1.1101	2.8978	4.1735	2.2038	3.8328	2.6436	2.6568	1.7807		3.7517	2.6568	4.6319	4.5491	4.8049	2.5596	3.0966	2.5504	3.5990	4.4036	4.6656
H12	2.1149	2.5401	3.3967	1.0987	2.6973	4.6219	2.1668	3.6073	2.6436	3.6073	3.7517		1.7807	2.1169	3.2013	3.6222	4.9033	4.7014	5.5211	3.0911	2.5008	2.4879
H13	2.1777	2.8978	2.6519	1.1101	3.8328	4.1735	2.2038	3.7517	2.6568	2.6436	2.6568	1.7807		3.5990	4.4036	4.6656	4.6319	4.5491	4.8049	2.5596	3.0966	2.5504
H14	2.8293	2.2036	4.2825	2.9108	1.0984	5.0254	3.9854	3.0911	2.5596	4.9033	4.6319	2.1169	3.5990		1.7831	1.7815	4.8741	5.0445	6.0819	4.8741	3.8498	4.4499
H15	2.7071	2.1682	3.9652	3.5362	1.0975	4.1450	4.3764	2.5008	3.0966	4.7014	4.5491	3.2013	4.4036	1.7831		1.7943	3.8498	3.9579	5.2420	5.0445	3.9579	5.1471
H16	3.4708	2.1910	4.6236	4.1337	1.1001	4.9822	5.3742	2.4879	2.5504	5.5211	4.8049	3.6222	4.6656	1.7815	1.7943		4.4499	5.1472	6.0087	6.0819	5.2420	6.0087
H17	2.8292	2.9108	2.2036	4.2825	3.9854	1.0984	5.0254	2.1169	3.5990	3.0911	2.5596	4.9033	4.6319	4.8741	3.8498	4.4499		1.7831	1.7815	4.8741	5.0445	6.0819
H18	2.7071	3.5362	2.1682	3.9652	4.3764	1.0975	4.1450	3.2013	4.4036	2.5008	3.0966	4.7014	4.5491	5.0445	3.9579	5.1472	1.7831		1.7943	3.8498	3.9579	5.2420
H19	3.4708	4.1337	2.1910	4.6236	5.3742	1.1001	4.9822	3.6222	4.6656	2.4879	2.5504	5.5211	4.8049	6.0819	5.2420	6.0087	1.7815	1.7943		4.4499	5.1472	6.0087
H20	2.8293	4.2825	2.9108	2.2036	5.0254	3.9854	1.0984	4.9033	4.6319	2.1169	3.5990	3.0911	2.5596	4.8741	5.0445	6.0819	4.8741	3.8498	4.4499		1.7831	1.7815
H21	2.7071	3.9652	3.5362	2.1682	4.1450	4.3764	1.0975	4.7014	4.5491	3.2013	4.4036	2.5008	3.0966	3.8498	3.9579	5.2420	5.0445	3.9579	5.1472	1.7831		1.7943
H22	3.4708	4.6236	4.1337	2.1910	4.9822	5.3742	1.1001	5.5211	4.8049	3.6222	4.6656	2.4879	2.5504	4.4499	5.1471	6.0087	6.0819	5.2420	6.0087	1.7815	1.7943

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	110.863	N1	C2	H8	107.403
N1	C2	H9	111.659	N1	C3	C6	110.863
N1	C3	H10	107.403	N1	C3	H11	111.659
N1	C4	C7	110.863	N1	C4	H12	107.403
N1	C4	H13	111.659	C2	N1	C3	110.632
C2	N1	C4	110.632	C2	C5	H14	111.440
C2	C5	H15	108.719	C2	C5	H16	110.340
C3	N1	C4	110.632	C3	C6	H17	111.440
C3	C6	H18	108.719	C3	C6	H19	110.340
C4	C7	H20	111.441	C4	C7	H21	108.719
C4	C7	H22	110.340	C5	C2	H8	108.537
C5	C2	H9	110.760	C6	C3	H10	108.537
C6	C3	H11	110.760	C7	C4	H12	108.537
C7	C4	H13	110.760	H8	C2	H9	107.449
H10	C3	H11	107.449	H12	C4	H13	107.449
H14	C5	H15	108.587	H14	C5	H16	108.254
H15	C5	H16	109.466	H17	C6	H18	108.587
H17	C6	H19	108.254	H18	C6	H19	109.466
H20	C7	H21	108.587	H20	C7	H22	108.254
H21	C7	H22	109.466

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)