CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVTZ

	hartrees
Energy at 0K	-292.526641
Energy at 298.15K	-292.543749
HF Energy	-292.526641
Nuclear repulsion energy	336.126538

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 B3LYPultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3100	2996	53.53
2	A	3089	2986	7.32
3	A	3070	2967	0.00
4	A	3031	2930	10.34
5	A	2911	2814	218.14
6	A	1518	1468	10.43
7	A	1493	1444	1.73
8	A	1488	1439	1.73
9	A	1419	1371	14.88
10	A	1410	1363	1.67
11	A	1323	1279	4.99
12	A	1172	1133	10.42
13	A	1089	1053	2.97
14	A	1021	987	5.56
15	A	813	786	0.01
16	A	746	721	12.14
17	A	437	422	3.20
18	A	296	286	1.20
19	A	188	182	0.57
20	A	89	86	0.02
21	E	3102	2998	45.04
21	E	3102	2998	45.05
22	E	3092	2989	44.56
22	E	3092	2989	44.56
23	E	3066	2964	13.00
23	E	3066	2964	12.99
24	E	3031	2930	31.48
24	E	3031	2930	31.48
25	E	2900	2803	21.15
25	E	2900	2803	21.15
26	E	1513	1462	4.93
26	E	1513	1462	4.93
27	E	1501	1452	1.28
27	E	1501	1452	1.28
28	E	1488	1438	2.28
28	E	1488	1438	2.28
29	E	1417	1370	17.55
29	E	1417	1370	17.55
30	E	1400	1353	2.63
30	E	1400	1353	2.63
31	E	1328	1284	20.26
31	E	1328	1284	20.26
32	E	1236	1195	21.81
32	E	1236	1195	21.81
33	E	1102	1065	7.50
33	E	1102	1065	7.50
34	E	1080	1044	31.08
34	E	1080	1044	31.08
35	E	926	895	1.30
35	E	926	895	1.30
36	E	803	776	3.67
36	E	803	776	3.67
37	E	475	459	1.85
37	E	475	459	1.85
38	E	309	299	0.35
38	E	309	299	0.35
39	E	211	204	0.04
39	E	211	204	0.04
40	E	88	85	0.20
40	E	88	85	0.20

Unscaled Zero Point Vibrational Energy (zpe) 44916.3 cm^-1
Scaled (by 0.9667) Zero Point Vibrational Energy (zpe) 43420.6 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 B3LYPultrafine/cc-pVTZ

A	B	C
0.07678	0.07678	0.04400

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

Geometric Data calculated at B3LYPultrafine/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.020
C2	-0.335	1.363	0.440
C3	-1.013	-0.971	0.440
C4	1.347	-0.392	0.440
C5	0.304	2.439	-0.433
C6	-2.264	-0.956	-0.433
C7	1.960	-1.482	-0.433
H8	-1.417	1.475	0.384
H9	-0.065	1.527	1.497
H10	-0.569	-1.965	0.384
H11	-1.290	-0.820	1.497
H12	1.986	0.490	0.384
H13	1.355	-0.707	1.497
H14	1.393	2.403	-0.402
H15	-0.006	2.317	-1.471
H16	0.000	3.430	-0.093
H17	-2.777	0.005	-0.402
H18	-2.004	-1.164	-1.471
H19	-2.971	-1.715	-0.093
H20	1.384	-2.408	-0.402
H21	2.010	-1.153	-1.471
H22	2.971	-1.715	-0.093

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		1.4646	1.4646	1.4646	2.4987	2.4987	2.4987	2.0775	2.1260	2.0775	2.1260	2.0775	2.1260	2.8091	2.7554	3.4324	2.8091	2.7554	3.4324	2.8091	2.7554	3.4324
C2	1.4646		2.4301	2.4301	1.5255	3.1402	3.7576	1.0896	1.1038	3.3359	2.6063	2.4798	2.8733	2.1852	2.1613	2.1616	2.9188	3.5807	4.0875	4.2282	3.9342	4.5479
C3	1.4646	2.4301		2.4301	3.7576	1.5255	3.1402	2.4798	2.8733	1.0896	1.1038	3.3359	2.6063	4.2282	3.9342	4.5478	2.1852	2.1613	2.1616	2.9188	3.5807	4.0875
C4	1.4646	2.4301	2.4301		3.1402	3.7576	1.5255	3.3359	2.6063	2.4798	2.8733	1.0896	1.1038	2.9188	3.5807	4.0875	4.2282	3.9342	4.5479	2.1852	2.1613	2.1616
C5	2.4987	1.5255	3.7576	3.1402		4.2564	4.2564	2.1344	2.1666	4.5625	4.1087	2.7011	3.8377	1.0903	1.0901	1.0915	3.9262	4.4022	5.3002	4.9653	4.1099	4.9482
C6	2.4987	3.1402	1.5255	3.7576	4.2564		4.2564	2.7011	3.8377	2.1344	2.1666	4.5625	4.1087	4.9653	4.1099	4.9482	1.0903	1.0901	1.0915	3.9262	4.4022	5.3002
C7	2.4987	3.7576	3.1402	1.5255	4.2564	4.2564		4.5625	4.1087	2.7011	3.8377	2.1344	2.1666	3.9262	4.4022	5.3002	4.9653	4.1099	4.9482	1.0903	1.0901	1.0915
H8	2.0775	1.0896	2.4798	3.3359	2.1344	2.7011	4.5625		1.7525	3.5426	2.5538	3.5426	3.6992	3.0616	2.4780	2.4615	2.1516	3.2786	3.5806	4.8518	4.7002	5.4459
H9	2.1260	1.1038	2.8733	2.6063	2.1666	3.8377	4.1087	1.7525		3.6992	2.6468	2.5538	2.6468	2.5499	3.0727	2.4818	3.6446	4.4511	4.6354	4.6032	4.5056	4.7178
H10	2.0775	3.3359	1.0896	2.4798	4.5625	2.1344	2.7011	3.5426	3.6992		1.7525	3.5426	2.5538	4.8518	4.7002	5.4459	3.0616	2.4780	2.4615	2.1516	3.2786	3.5806
H11	2.1260	2.6063	1.1038	2.8733	4.1087	2.1666	3.8377	2.5538	2.6468	1.7525		3.6992	2.6468	4.6032	4.5056	4.7178	2.5499	3.0727	2.4818	3.6446	4.4511	4.6354
H12	2.0775	2.4798	3.3359	1.0896	2.7011	4.5625	2.1344	3.5426	2.5538	3.5426	3.6992		1.7525	2.1516	3.2786	3.5806	4.8518	4.7002	5.4459	3.0616	2.4780	2.4615
H13	2.1260	2.8733	2.6063	1.1038	3.8377	4.1087	2.1666	3.6992	2.6468	2.5538	2.6468	1.7525		3.6446	4.4511	4.6354	4.6032	4.5056	4.7178	2.5499	3.0727	2.4818
H14	2.8091	2.1852	4.2282	2.9188	1.0903	4.9653	3.9262	3.0616	2.5499	4.8518	4.6032	2.1516	3.6446		1.7626	1.7584	4.8103	5.0398	6.0079	4.8103	3.7641	4.4207
H15	2.7554	2.1613	3.9342	3.5807	1.0901	4.1099	4.4022	2.4780	3.0727	4.7002	4.5056	3.2786	4.4511	1.7626		1.7714	3.7641	4.0137	5.1913	5.0398	4.0137	5.1983
H16	3.4324	2.1616	4.5478	4.0875	1.0915	4.9482	5.3002	2.4615	2.4818	5.4459	4.7178	3.5806	4.6354	1.7584	1.7714		4.4207	5.1983	5.9418	6.0079	5.1913	5.9418
H17	2.8091	2.9188	2.1852	4.2282	3.9262	1.0903	4.9653	2.1516	3.6446	3.0616	2.5499	4.8518	4.6032	4.8103	3.7641	4.4207		1.7626	1.7584	4.8103	5.0398	6.0079
H18	2.7554	3.5807	2.1613	3.9342	4.4022	1.0901	4.1099	3.2786	4.4511	2.4780	3.0727	4.7002	4.5056	5.0398	4.0137	5.1983	1.7626		1.7714	3.7641	4.0137	5.1913
H19	3.4324	4.0875	2.1616	4.5479	5.3002	1.0915	4.9482	3.5806	4.6354	2.4615	2.4818	5.4459	4.7178	6.0079	5.1913	5.9418	1.7584	1.7714		4.4207	5.1983	5.9418
H20	2.8091	4.2282	2.9188	2.1852	4.9653	3.9262	1.0903	4.8518	4.6032	2.1516	3.6446	3.0616	2.5499	4.8103	5.0398	6.0079	4.8103	3.7641	4.4207		1.7626	1.7584
H21	2.7554	3.9342	3.5807	2.1613	4.1099	4.4022	1.0901	4.7002	4.5056	3.2786	4.4511	2.4780	3.0727	3.7641	4.0137	5.1913	5.0398	4.0137	5.1983	1.7626		1.7714
H22	3.4324	4.5479	4.0875	2.1616	4.9482	5.3002	1.0915	5.4459	4.7178	3.5806	4.6354	2.4615	2.4818	4.4207	5.1983	5.9418	6.0079	5.1913	5.9418	1.7584	1.7714

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.357	N1	C2	H8	107.947
N1	C2	H9	110.953	N1	C3	C6	113.357
N1	C3	H10	107.947	N1	C3	H11	110.953
N1	C4	C7	113.357	N1	C4	H12	107.947
N1	C4	H13	110.953	C2	N1	C3	112.115
C2	N1	C4	112.115	C2	C5	H14	112.246
C2	C5	H15	110.342	C2	C5	H16	110.277
C3	N1	C4	112.115	C3	C6	H17	112.246
C3	C6	H18	110.342	C3	C6	H19	110.277
C4	C7	H20	112.246	C4	C7	H21	110.342
C4	C7	H22	110.277	C5	C2	H8	108.253
C5	C2	H9	109.947	C6	C3	H10	108.253
C6	C3	H11	109.947	C7	C4	H12	108.253
C7	C4	H13	109.947	H8	C2	H9	106.064
H10	C3	H11	106.064	H12	C4	H13	106.064
H14	C5	H15	107.874	H14	C5	H16	107.401
H15	C5	H16	108.573	H17	C6	H18	107.874
H17	C6	H19	107.401	H18	C6	H19	108.573
H20	C7	H21	107.874	H20	C7	H22	107.401
H21	C7	H22	108.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.190
2	C	-0.061
3	C	-0.061
4	C	-0.061
5	C	-0.291
6	C	-0.291
7	C	-0.291
8	H	0.088
9	H	0.054
10	H	0.088
11	H	0.054
12	H	0.088
13	H	0.054
14	H	0.089
15	H	0.095
16	H	0.090
17	H	0.089
18	H	0.095
19	H	0.090
20	H	0.089
21	H	0.095
22	H	0.090

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	0.507	0.507
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.100	0.000	0.000
y	0.000	-47.100	0.000
z	0.000	0.000	-49.533

Traceless
	x	y	z
x	1.216	0.000	0.000
y	0.000	1.216	0.000
z	0.000	0.000	-2.433

Polar
3z²-r²	-4.866
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	13.251	0.000	0.000
y	0.000	13.251	0.000
z	0.000	0.000	11.413

<r²> (average value of r²) Å²

<r²>	289.200
(<r²>)^1/2	17.006

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYPultrafine/cc-pVTZ

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: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)