CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-292.329259
Energy at 298.15K	-292.346421
HF Energy	-292.329259
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3166	3003	53.21
2	A	3149	2987	0.79
3	A	3113	2953	0.28
4	A	3076	2917	9.02
5	A	2968	2815	197.55
6	A	1550	1470	10.43
7	A	1526	1447	0.20
8	A	1520	1442	0.99
9	A	1455	1380	17.78
10	A	1428	1355	0.01
11	A	1338	1269	3.35
12	A	1189	1128	10.76
13	A	1114	1056	3.90
14	A	1053	999	6.12
15	A	825	783	0.01
16	A	773	733	10.79
17	A	447	424	3.51
18	A	311	295	1.15
19	A	183	173	0.66
20	A	86	81	0.01
21	E	3165	3002	19.99
21	E	3165	3002	19.86
22	E	3151	2989	67.23
22	E	3151	2989	67.55
23	E	3113	2953	26.95
23	E	3113	2953	26.93
24	E	3076	2917	28.09
24	E	3076	2917	28.12
25	E	2959	2807	16.98
25	E	2959	2807	16.95
26	E	1546	1466	6.21
26	E	1546	1466	6.18
27	E	1535	1456	0.88
27	E	1535	1456	0.88
28	E	1520	1441	2.41
28	E	1520	1441	2.44
29	E	1452	1377	24.48
29	E	1452	1377	24.51
30	E	1418	1345	6.31
30	E	1418	1345	6.33
31	E	1355	1285	26.38
31	E	1355	1285	26.39
32	E	1268	1203	20.98
32	E	1268	1203	20.99
33	E	1125	1067	20.37
33	E	1125	1067	20.37
34	E	1117	1059	7.60
34	E	1117	1059	7.66
35	E	951	902	0.61
35	E	951	902	0.63
36	E	815	773	3.47
36	E	815	773	3.55
37	E	483	459	2.29
37	E	483	459	2.31
38	E	321	304	0.38
38	E	321	304	0.38
39	E	216	205	0.02
39	E	216	205	0.02
40	E	87	83	0.19
40	E	87	83	0.19

Unscaled Zero Point Vibrational Energy (zpe) 45804.2 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 43445.3 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 wB97X-D/6-31G*

A	B	C
0.07717	0.07717	0.04467

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.051
C2	-0.324	1.361	0.464
C3	-1.017	-0.961	0.464
C4	1.341	-0.400	0.464
C5	0.286	2.411	-0.461
C6	-2.231	-0.958	-0.461
C7	1.945	-1.453	-0.461
H8	-1.413	1.475	0.442
H9	-0.015	1.549	1.510
H10	-0.571	-1.961	0.442
H11	-1.334	-0.788	1.510
H12	1.984	0.486	0.442
H13	1.349	-0.761	1.510
H14	1.380	2.363	-0.469
H15	-0.067	2.255	-1.484
H16	0.000	3.418	-0.138
H17	-2.737	0.014	-0.469
H18	-1.920	-1.185	-1.484
H19	-2.960	-1.709	-0.138
H20	1.356	-2.377	-0.469
H21	1.986	-1.070	-1.484
H22	2.960	-1.709	-0.138

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		1.4591	1.4591	1.4591	2.4811	2.4811	2.4812	2.0794	2.1282	2.0794	2.1282	2.0794	2.1282	2.7856	2.7288	3.4235	2.7856	2.7288	3.4235	2.7856	2.7288	3.4235
C2	1.4591		2.4238	2.4238	1.5262	3.1414	3.7317	1.0949	1.1067	3.3315	2.5947	2.4682	2.8982	2.1863	2.1591	2.1677	2.9165	3.5815	4.0914	4.2035	3.8788	4.5363
C3	1.4591	2.4238		2.4238	3.7317	1.5262	3.1414	2.4682	2.8982	1.0949	1.1067	3.3315	2.5947	4.2035	3.8788	4.5363	2.1863	2.1591	2.1677	2.9165	3.5815	4.0914
C4	1.4591	2.4238	2.4238		3.1414	3.7317	1.5262	3.3315	2.5947	2.4682	2.8982	1.0949	1.1067	2.9165	3.5815	4.0914	4.2035	3.8788	4.5363	2.1863	2.1591	2.1677
C5	2.4811	1.5262	3.7317	3.1414		4.2052	4.2052	2.1396	2.1719	4.5456	4.0915	2.7201	3.8828	1.0953	1.0942	1.0958	3.8578	4.3413	5.2554	4.9060	4.0067	4.9225
C6	2.4811	3.1414	1.5262	3.7317	4.2052		4.2052	2.7201	3.8828	2.1396	2.1719	4.5456	4.0915	4.9060	4.0067	4.9225	1.0953	1.0942	1.0958	3.8578	4.3413	5.2554
C7	2.4812	3.7317	3.1414	1.5262	4.2052	4.2052		4.5456	4.0915	2.7201	3.8828	2.1396	2.1719	3.8578	4.3413	5.2554	4.9060	4.0067	4.9225	1.0953	1.0942	1.0958
H8	2.0794	1.0949	2.4682	3.3315	2.1396	2.7201	4.5456		1.7608	3.5374	2.5034	3.5374	3.7109	3.0695	2.4761	2.4719	2.1714	3.3229	3.5870	4.8304	4.6625	5.4405
H9	2.1282	1.1067	2.8982	2.5947	2.1719	3.8828	4.0915	1.7608		3.7109	2.6832	2.5034	2.6832	2.5551	3.0771	2.4921	3.6985	4.4799	4.6909	4.6057	4.4533	4.7103
H10	2.0794	3.3315	1.0949	2.4682	4.5456	2.1396	2.7201	3.5374	3.7109		1.7608	3.5374	2.5034	4.8304	4.6625	5.4405	3.0695	2.4761	2.4719	2.1714	3.3229	3.5870
H11	2.1282	2.5947	1.1067	2.8982	4.0915	2.1719	3.8828	2.5034	2.6832	1.7608		3.7109	2.6832	4.6057	4.4533	4.7103	2.5551	3.0771	2.4921	3.6985	4.4799	4.6909
H12	2.0794	2.4682	3.3315	1.0949	2.7201	4.5456	2.1396	3.5374	2.5034	3.5374	3.7109		1.7608	2.1714	3.3229	3.5870	4.8304	4.6625	5.4405	3.0695	2.4761	2.4719
H13	2.1282	2.8982	2.5947	1.1067	3.8828	4.0915	2.1719	3.7109	2.6832	2.5034	2.6832	1.7608		3.6985	4.4799	4.6909	4.6057	4.4533	4.7103	2.5551	3.0771	2.4921
H14	2.7856	2.1863	4.2035	2.9165	1.0953	4.9060	3.8578	3.0695	2.5551	4.8304	4.6057	2.1714	3.6985		1.7710	1.7689	4.7400	4.9508	5.9611	4.7400	3.6306	4.3804
H15	2.7288	2.1591	3.8788	3.5815	1.0942	4.0067	4.3413	2.4761	3.0771	4.6625	4.4533	3.3229	4.4799	1.7710		1.7806	3.6306	3.9076	5.0893	4.9508	3.9076	5.1663
H16	3.4235	2.1677	4.5363	4.0914	1.0958	4.9225	5.2554	2.4719	2.4921	5.4405	4.7103	3.5870	4.6909	1.7689	1.7806		4.3804	5.1663	5.9207	5.9611	5.0893	5.9207
H17	2.7856	2.9165	2.1863	4.2035	3.8578	1.0953	4.9060	2.1714	3.6985	3.0695	2.5551	4.8304	4.6057	4.7400	3.6306	4.3804		1.7710	1.7689	4.7400	4.9508	5.9611
H18	2.7288	3.5815	2.1591	3.8788	4.3413	1.0942	4.0067	3.3229	4.4799	2.4761	3.0771	4.6625	4.4533	4.9508	3.9076	5.1663	1.7710		1.7806	3.6306	3.9076	5.0893
H19	3.4235	4.0914	2.1677	4.5363	5.2554	1.0958	4.9225	3.5870	4.6909	2.4719	2.4921	5.4405	4.7103	5.9611	5.0893	5.9207	1.7689	1.7806		4.3804	5.1663	5.9207
H20	2.7856	4.2035	2.9165	2.1863	4.9060	3.8578	1.0953	4.8304	4.6057	2.1714	3.6985	3.0695	2.5551	4.7400	4.9508	5.9611	4.7400	3.6306	4.3804		1.7710	1.7689
H21	2.7288	3.8788	3.5815	2.1591	4.0067	4.3413	1.0942	4.6625	4.4533	3.3229	4.4799	2.4761	3.0771	3.6306	3.9076	5.0893	4.9508	3.9076	5.1663	1.7710		1.7806
H22	3.4235	4.5363	4.0914	2.1677	4.9225	5.2554	1.0958	5.4405	4.7103	3.5870	4.6909	2.4719	2.4921	4.3804	5.1663	5.9207	5.9611	5.0893	5.9207	1.7689	1.7806

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.410	N1	C2	H8	108.162
N1	C2	H9	111.345	N1	C3	C6	112.410
N1	C3	H10	108.162	N1	C3	H11	111.345
N1	C4	C7	112.410	N1	C4	H12	108.162
N1	C4	H13	111.345	C2	N1	C3	112.314
C2	N1	C4	112.314	C2	C5	H14	111.976
C2	C5	H15	109.871	C2	C5	H16	110.456
C3	N1	C4	112.314	C3	C6	H17	111.976
C3	C6	H18	109.871	C3	C6	H19	110.456
C4	C7	H20	111.976	C4	C7	H21	109.871
C4	C7	H22	110.456	C5	C2	H8	108.306
C5	C2	H9	110.143	C6	C3	H10	108.306
C6	C3	H11	110.143	C7	C4	H12	108.306
C7	C4	H13	110.143	H8	C2	H9	106.215
H10	C3	H11	106.215	H12	C4	H13	106.215
H14	C5	H15	107.970	H14	C5	H16	107.670
H15	C5	H16	108.798	H17	C6	H18	107.970
H17	C6	H19	107.670	H18	C6	H19	108.798
H20	C7	H21	107.970	H20	C7	H22	107.670
H21	C7	H22	108.798

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.389
2	C	-0.159
3	C	-0.159
4	C	-0.159
5	C	-0.490
6	C	-0.490
7	C	-0.490
8	H	0.156
9	H	0.130
10	H	0.156
11	H	0.130
12	H	0.156
13	H	0.130
14	H	0.161
15	H	0.174
16	H	0.158
17	H	0.161
18	H	0.174
19	H	0.158
20	H	0.161
21	H	0.174
22	H	0.158

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	0.578	0.578
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.761	0.000	0.000
y	0.000	-45.761	0.000
z	0.000	0.000	-48.001

Traceless
	x	y	z
x	1.120	0.000	0.000
y	0.000	1.120	0.000
z	0.000	0.000	-2.240

Polar
3z²-r²	-4.479
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	11.276	0.002	-0.002
y	0.002	11.271	0.001
z	-0.002	0.001	9.583

<r²> (average value of r²) Å²

<r²>	285.928
(<r²>)^1/2	16.909

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: wB97X-D/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: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)