CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G*

	hartrees
Energy at 0K	-292.073656
Energy at 298.15K	-292.090802
HF Energy	-292.073656
Nuclear repulsion energy	337.109621

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 HSEh1PBE/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3162	3007	51.91
2	A	3146	2992	0.15
3	A	3112	2959	0.23
4	A	3073	2922	8.15
5	A	2957	2813	195.61
6	A	1542	1467	10.59
7	A	1518	1444	2.08
8	A	1512	1438	0.65
9	A	1447	1377	15.61
10	A	1422	1352	0.14
11	A	1336	1271	3.27
12	A	1187	1129	11.35
13	A	1106	1051	2.57
14	A	1054	1003	7.99
15	A	821	781	0.00
16	A	768	731	11.01
17	A	439	418	3.28
18	A	309	293	1.14
19	A	191	182	0.69
20	A	91	87	0.01
21	E	3162	3007	16.54
21	E	3162	3007	16.55
22	E	3149	2995	65.56
22	E	3149	2995	65.55
23	E	3112	2959	23.35
23	E	3112	2959	23.35
24	E	3073	2922	26.28
24	E	3073	2922	26.28
25	E	2947	2802	17.72
25	E	2947	2802	17.72
26	E	1537	1462	4.93
26	E	1537	1462	4.93
27	E	1527	1452	1.97
27	E	1527	1452	1.97
28	E	1512	1438	1.61
28	E	1512	1438	1.61
29	E	1443	1373	25.58
29	E	1443	1373	25.58
30	E	1411	1342	4.12
30	E	1411	1342	4.12
31	E	1348	1282	26.31
31	E	1348	1282	26.31
32	E	1260	1198	22.86
32	E	1260	1198	22.86
33	E	1123	1068	19.04
33	E	1123	1068	19.03
34	E	1113	1059	10.32
34	E	1113	1059	10.33
35	E	948	902	0.99
35	E	948	902	0.99
36	E	808	768	3.42
36	E	808	768	3.42
37	E	480	456	2.61
37	E	480	456	2.61
38	E	315	299	0.34
38	E	315	299	0.34
39	E	220	209	0.03
39	E	220	209	0.03
40	E	87	83	0.22
40	E	87	83	0.22

Unscaled Zero Point Vibrational Energy (zpe) 45670.2 cm^-1
Scaled (by 0.951) Zero Point Vibrational Energy (zpe) 43432.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G*

A	B	C
0.07747	0.07747	0.04442

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

Geometric Data calculated at HSEh1PBE/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.007
C2	-0.334	1.352	0.438
C3	-1.004	-0.966	0.438
C4	1.338	-0.387	0.438
C5	0.305	2.427	-0.429
C6	-2.255	-0.950	-0.429
C7	1.950	-1.478	-0.429
H8	-1.422	1.467	0.379
H9	-0.069	1.511	1.503
H10	-0.559	-1.965	0.379
H11	-1.274	-0.815	1.503
H12	1.981	0.498	0.379
H13	1.343	-0.696	1.503
H14	1.399	2.392	-0.395
H15	-0.002	2.302	-1.471
H16	0.000	3.424	-0.090
H17	-2.771	0.016	-0.395
H18	-1.993	-1.153	-1.471
H19	-2.965	-1.712	-0.090
H20	1.372	-2.408	-0.395
H21	1.995	-1.149	-1.471
H22	2.965	-1.712	-0.090

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		1.4582	1.4582	1.4582	2.4850	2.4850	2.4850	2.0762	2.1272	2.0762	2.1272	2.0762	2.1272	2.7999	2.7360	3.4253	2.7999	2.7360	3.4253	2.7999	2.7360	3.4253
C2	1.4582		2.4127	2.4127	1.5218	3.1206	3.7386	1.0951	1.1086	3.3250	2.5912	2.4684	2.8530	2.1863	2.1587	2.1640	2.9014	3.5599	4.0733	4.2121	3.9153	4.5338
C3	1.4582	2.4127		2.4127	3.7386	1.5218	3.1206	2.4684	2.8530	1.0951	1.1086	3.3250	2.5912	4.2121	3.9153	4.5338	2.1863	2.1587	2.1640	2.9014	3.5599	4.0733
C4	1.4582	2.4127	2.4127		3.1206	3.7386	1.5218	3.3250	2.5912	2.4684	2.8530	1.0951	1.1086	2.9014	3.5599	4.0733	4.2121	3.9153	4.5338	2.1863	2.1587	2.1640
C5	2.4850	1.5218	3.7386	3.1206		4.2374	4.2374	2.1347	2.1705	4.5484	4.0911	2.6802	3.8159	1.0954	1.0943	1.0956	3.9086	4.3800	5.2861	4.9514	4.0910	4.9321
C6	2.4850	3.1206	1.5218	3.7386	4.2374		4.2374	2.6802	3.8159	2.1347	2.1705	4.5484	4.0911	4.9514	4.0910	4.9321	1.0954	1.0943	1.0956	3.9086	4.3800	5.2861
C7	2.4850	3.7386	3.1206	1.5218	4.2374	4.2374		4.5484	4.0911	2.6802	3.8159	2.1347	2.1705	3.9086	4.3800	5.2861	4.9514	4.0910	4.9321	1.0954	1.0943	1.0956
H8	2.0762	1.0951	2.4684	3.3250	2.1347	2.6802	4.5484		1.7593	3.5378	2.5478	3.5378	3.6852	3.0681	2.4776	2.4643	2.1269	3.2575	3.5645	4.8385	4.6839	5.4377
H9	2.1272	1.1086	2.8530	2.5912	2.1705	3.8159	4.0911	1.7593		3.6852	2.6194	2.5478	2.6194	2.5564	3.0787	2.4908	3.6246	4.4320	4.6166	4.5861	4.4925	4.7044
H10	2.0762	3.3250	1.0951	2.4684	4.5484	2.1347	2.6802	3.5378	3.6852		1.7593	3.5378	2.5478	4.8385	4.6839	5.4377	3.0681	2.4776	2.4643	2.1269	3.2575	3.5645
H11	2.1272	2.5912	1.1086	2.8530	4.0911	2.1705	3.8159	2.5478	2.6194	1.7593		3.6852	2.6194	4.5861	4.4925	4.7044	2.5564	3.0787	2.4908	3.6246	4.4320	4.6166
H12	2.0762	2.4684	3.3250	1.0951	2.6802	4.5484	2.1347	3.5378	2.5478	3.5378	3.6852		1.7593	2.1270	3.2575	3.5645	4.8385	4.6839	5.4377	3.0681	2.4776	2.4643
H13	2.1272	2.8530	2.5912	1.1086	3.8159	4.0911	2.1705	3.6852	2.6194	2.5478	2.6194	1.7593		3.6246	4.4320	4.6166	4.5861	4.4925	4.7044	2.5564	3.0787	2.4908
H14	2.7999	2.1863	4.2121	2.9014	1.0954	4.9514	3.9086	3.0681	2.5564	4.8385	4.5861	2.1270	3.6246		1.7691	1.7654	4.7994	5.0226	5.9984	4.7994	3.7486	4.4028
H15	2.7360	2.1587	3.9153	3.5599	1.0943	4.0910	4.3800	2.4776	3.0787	4.6839	4.4925	3.2575	4.4320	1.7691		1.7792	3.7486	3.9874	5.1770	5.0226	3.9874	5.1792
H16	3.4253	2.1640	4.5338	4.0733	1.0956	4.9321	5.2861	2.4643	2.4908	5.4377	4.7044	3.5645	4.6166	1.7654	1.7792		4.4028	5.1792	5.9304	5.9984	5.1770	5.9304
H17	2.7999	2.9014	2.1863	4.2121	3.9086	1.0954	4.9514	2.1269	3.6246	3.0681	2.5564	4.8385	4.5861	4.7994	3.7486	4.4028		1.7691	1.7654	4.7994	5.0226	5.9984
H18	2.7360	3.5599	2.1587	3.9153	4.3800	1.0943	4.0910	3.2575	4.4320	2.4776	3.0787	4.6839	4.4925	5.0226	3.9874	5.1792	1.7691		1.7792	3.7486	3.9874	5.1770
H19	3.4253	4.0733	2.1640	4.5338	5.2861	1.0956	4.9321	3.5645	4.6166	2.4643	2.4908	5.4377	4.7044	5.9984	5.1770	5.9304	1.7654	1.7792		4.4028	5.1792	5.9304
H20	2.7999	4.2121	2.9014	2.1863	4.9514	3.9086	1.0954	4.8385	4.5861	2.1269	3.6246	3.0681	2.5564	4.7994	5.0226	5.9984	4.7994	3.7486	4.4028		1.7691	1.7654
H21	2.7360	3.9153	3.5599	2.1587	4.0910	4.3800	1.0943	4.6839	4.4925	3.2575	4.4320	2.4776	3.0787	3.7486	3.9874	5.1770	5.0226	3.9874	5.1792	1.7691		1.7792
H22	3.4253	4.5338	4.0733	2.1640	4.9321	5.2861	1.0956	5.4377	4.7044	3.5645	4.6166	2.4643	2.4908	4.4028	5.1792	5.9304	5.9984	5.1770	5.9304	1.7654	1.7792

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.980	N1	C2	H8	107.960
N1	C2	H9	111.209	N1	C3	C6	112.980
N1	C3	H10	107.960	N1	C3	H11	111.209
N1	C4	C7	112.980	N1	C4	H12	107.960
N1	C4	H13	111.209	C2	N1	C3	111.639
C2	N1	C4	111.639	C2	C5	H14	112.285
C2	C5	H15	110.132	C2	C5	H16	110.479
C3	N1	C4	111.639	C3	C6	H17	112.285
C3	C6	H18	110.132	C3	C6	H19	110.479
C4	C7	H20	112.285	C4	C7	H21	110.132
C4	C7	H22	110.479	C5	C2	H8	108.214
C5	C2	H9	110.220	C6	C3	H10	108.214
C6	C3	H11	110.220	C7	C4	H12	108.214
C7	C4	H13	110.220	H8	C2	H9	105.940
H10	C3	H11	105.940	H12	C4	H13	105.940
H14	C5	H15	107.785	H14	C5	H16	107.364
H15	C5	H16	108.669	H17	C6	H18	107.785
H17	C6	H19	107.364	H18	C6	H19	108.669
H20	C7	H21	107.785	H20	C7	H22	107.364
H21	C7	H22	108.669

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.379
2	C	-0.179
3	C	-0.179
4	C	-0.179
5	C	-0.510
6	C	-0.510
7	C	-0.510
8	H	0.165
9	H	0.138
10	H	0.165
11	H	0.138
12	H	0.165
13	H	0.138
14	H	0.169
15	H	0.180
16	H	0.165
17	H	0.169
18	H	0.180
19	H	0.165
20	H	0.169
21	H	0.180
22	H	0.165

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.543	0.543
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.792	0.000	0.000
y	0.000	-45.792	0.000
z	0.000	0.000	-48.179

Traceless
	x	y	z
x	1.194	0.000	0.000
y	0.000	1.194	0.000
z	0.000	0.000	-2.387

Polar
3z²-r²	-4.774
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.392	0.000	0.000
y	0.000	11.392	0.000
z	0.000	0.000	9.565

<r²> (average value of r²) Å²

<r²>	286.202
(<r²>)^1/2	16.917

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HSEh1PBE/6-31G*

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: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)