CCCBDB calculation results Page

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

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-292.324383
Energy at 298.15K	-292.341705
HF Energy	-292.324383
Nuclear repulsion energy	337.251997

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 M06-2X/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3147	35.96
2	A	3137	3137	9.71
3	A	3122	3122	0.12
4	A	3066	3066	8.81
5	A	2983	2983	183.48
6	A	1539	1539	16.87
7	A	1514	1514	1.29
8	A	1509	1509	1.35
9	A	1440	1440	17.65
10	A	1418	1418	1.33
11	A	1340	1340	5.91
12	A	1187	1187	11.60
13	A	1106	1106	2.67
14	A	1052	1052	8.82
15	A	824	824	0.17
16	A	770	770	11.59
17	A	455	455	3.60
18	A	316	316	0.87
19	A	197	197	0.49
20	A	106	106	0.00
21	E	3152	3152	51.73
21	E	3152	3152	51.70
22	E	3140	3140	28.99
22	E	3140	3140	29.31
23	E	3117	3117	13.90
23	E	3117	3117	13.98
24	E	3066	3066	24.33
24	E	3066	3066	24.31
25	E	2976	2976	12.80
25	E	2976	2976	12.75
26	E	1535	1535	8.71
26	E	1535	1535	8.70
27	E	1524	1524	1.62
27	E	1524	1524	1.64
28	E	1508	1508	3.05
28	E	1508	1508	3.03
29	E	1439	1439	26.48
29	E	1439	1439	26.38
30	E	1410	1410	1.21
30	E	1410	1410	1.19
31	E	1348	1348	20.86
31	E	1348	1348	20.82
32	E	1257	1257	24.30
32	E	1257	1257	23.99
33	E	1122	1122	17.26
33	E	1122	1122	16.91
34	E	1110	1110	12.21
34	E	1110	1110	12.44
35	E	946	946	0.86
35	E	945	945	0.86
36	E	809	809	3.22
36	E	809	809	3.25
37	E	484	484	2.27
37	E	484	484	2.29
38	E	327	327	0.55
38	E	326	326	0.54
39	E	218	218	0.04
39	E	218	218	0.04
40	E	99	99	0.23
40	E	99	99	0.22

Unscaled Zero Point Vibrational Energy (zpe) 45698.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 45698.0 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 M06-2X/6-311G*

A	B	C
0.07746	0.07746	0.04462

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.008
C2	-0.334	1.353	0.450
C3	-1.005	-0.966	0.450
C4	1.339	-0.387	0.450
C5	0.285	2.423	-0.439
C6	-2.241	-0.965	-0.439
C7	1.956	-1.459	-0.439
H8	-1.420	1.465	0.421
H9	-0.037	1.504	1.504
H10	-0.559	-1.962	0.421
H11	-1.284	-0.784	1.504
H12	1.979	0.497	0.421
H13	1.321	-0.720	1.504
H14	1.376	2.376	-0.442
H15	-0.057	2.292	-1.467
H16	0.000	3.422	-0.100
H17	-2.745	0.004	-0.442
H18	-1.956	-1.195	-1.467
H19	-2.963	-1.711	-0.100
H20	1.369	-2.379	-0.442
H21	2.013	-1.096	-1.467
H22	2.963	-1.711	-0.100

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		1.4621	1.4621	1.4621	2.4808	2.4808	2.4808	2.0818	2.1212	2.0818	2.1212	2.0818	2.1212	2.7821	2.7262	3.4234	2.7821	2.7262	3.4234	2.7821	2.7262	3.4234
C2	1.4621		2.4139	2.4139	1.5232	3.1309	3.7338	1.0921	1.1047	3.3231	2.5650	2.4663	2.8539	2.1829	2.1527	2.1664	2.9039	3.5781	4.0748	4.1987	3.8969	4.5345
C3	1.4621	2.4139		2.4139	3.7338	1.5232	3.1309	2.4663	2.8539	1.0921	1.1047	3.3231	2.5650	4.1987	3.8969	4.5345	2.1829	2.1527	2.1664	2.9039	3.5781	4.0748
C4	1.4621	2.4139	2.4139		3.1309	3.7338	1.5232	3.3231	2.5650	2.4663	2.8539	1.0921	1.1047	2.9039	3.5781	4.0748	4.1987	3.8969	4.5345	2.1829	2.1527	2.1664
C5	2.4808	1.5232	3.7338	3.1309		4.2264	4.2264	2.1368	2.1737	4.5484	4.0651	2.7058	3.8377	1.0918	1.0911	1.0923	3.8780	4.3789	5.2687	4.9237	4.0536	4.9375
C6	2.4808	3.1309	1.5232	3.7338	4.2264		4.2264	2.7058	3.8377	2.1368	2.1737	4.5484	4.0651	4.9237	4.0536	4.9375	1.0918	1.0911	1.0923	3.8780	4.3789	5.2687
C7	2.4808	3.7338	3.1309	1.5232	4.2264	4.2264		4.5484	4.0651	2.7058	3.8377	2.1368	2.1737	3.8780	4.3789	5.2687	4.9237	4.0536	4.9375	1.0918	1.0911	1.0923
H8	2.0818	1.0921	2.4663	3.3231	2.1368	2.7058	4.5484		1.7563	3.5340	2.4998	3.5340	3.6685	3.0644	2.4712	2.4729	2.1538	3.3066	3.5696	4.8278	4.6814	5.4379
H9	2.1212	1.1047	2.8539	2.5650	2.1737	3.8377	4.0651	1.7563		3.6685	2.6056	2.4998	2.6056	2.5578	3.0735	2.5002	3.6566	4.4491	4.6334	4.5655	4.4487	4.6806
H10	2.0818	3.3231	1.0921	2.4663	4.5484	2.1368	2.7058	3.5340	3.6685		1.7563	3.5340	2.4998	4.8278	4.6814	5.4379	3.0644	2.4712	2.4729	2.1538	3.3066	3.5696
H11	2.1212	2.5650	1.1047	2.8539	4.0651	2.1737	3.8377	2.4998	2.6056	1.7563		3.6685	2.6056	4.5655	4.4487	4.6806	2.5578	3.0735	2.5002	3.6566	4.4491	4.6334
H12	2.0818	2.4663	3.3231	1.0921	2.7058	4.5484	2.1368	3.5340	2.4998	3.5340	3.6685		1.7563	2.1538	3.3066	3.5696	4.8278	4.6814	5.4379	3.0644	2.4712	2.4729
H13	2.1212	2.8539	2.5650	1.1047	3.8377	4.0651	2.1737	3.6685	2.6056	2.4998	2.6056	1.7563		3.6566	4.4491	4.6334	4.5655	4.4487	4.6806	2.5578	3.0735	2.5002
H14	2.7821	2.1829	4.1987	2.9039	1.0918	4.9237	3.8780	3.0644	2.5578	4.8278	4.5655	2.1538	3.6566		1.7640	1.7619	4.7552	4.9907	5.9704	4.7552	3.6760	4.3973
H15	2.7262	2.1527	3.8969	3.5781	1.0911	4.0536	4.3789	2.4712	3.0735	4.6814	4.4487	3.3066	4.4491	1.7640		1.7745	3.6760	3.9708	5.1318	4.9907	3.9708	5.1974
H16	3.4234	2.1664	4.5345	4.0748	1.0923	4.9375	5.2687	2.4729	2.5002	5.4379	4.6806	3.5696	4.6334	1.7619	1.7745		4.3973	5.1974	5.9265	5.9704	5.1318	5.9265
H17	2.7821	2.9039	2.1829	4.1987	3.8780	1.0918	4.9237	2.1538	3.6566	3.0644	2.5578	4.8278	4.5655	4.7552	3.6760	4.3973		1.7640	1.7619	4.7552	4.9907	5.9704
H18	2.7262	3.5781	2.1527	3.8969	4.3789	1.0911	4.0536	3.3066	4.4491	2.4712	3.0735	4.6814	4.4487	4.9907	3.9708	5.1974	1.7640		1.7745	3.6760	3.9708	5.1319
H19	3.4234	4.0748	2.1664	4.5345	5.2687	1.0923	4.9375	3.5696	4.6334	2.4729	2.5002	5.4379	4.6806	5.9704	5.1318	5.9265	1.7619	1.7745		4.3973	5.1974	5.9265
H20	2.7821	4.1987	2.9039	2.1829	4.9237	3.8780	1.0918	4.8278	4.5655	2.1538	3.6566	3.0644	2.5578	4.7552	4.9907	5.9704	4.7552	3.6760	4.3973		1.7640	1.7619
H21	2.7262	3.8969	3.5781	2.1527	4.0536	4.3789	1.0911	4.6814	4.4487	3.3066	4.4491	2.4712	3.0735	3.6760	3.9708	5.1318	4.9907	3.9708	5.1974	1.7640		1.7745
H22	3.4234	4.5345	4.0748	2.1664	4.9375	5.2687	1.0923	5.4379	4.6806	3.5696	4.6334	2.4729	2.5002	4.3973	5.1974	5.9265	5.9704	5.1319	5.9265	1.7619	1.7745

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.387	N1	C2	H8	108.310
N1	C2	H9	110.687	N1	C3	C6	112.387
N1	C3	H10	108.310	N1	C3	H11	110.687
N1	C4	C7	112.387	N1	C4	H12	108.310
N1	C4	H13	110.687	C2	N1	C3	111.276
C2	N1	C4	111.276	C2	C5	H14	112.127
C2	C5	H15	109.749	C2	C5	H16	110.765
C3	N1	C4	111.276	C3	C6	H17	112.127
C3	C6	H18	109.749	C3	C6	H19	110.765
C4	C7	H20	112.127	C4	C7	H21	109.749
C4	C7	H22	110.765	C5	C2	H8	108.451
C5	C2	H9	110.601	C6	C3	H10	108.451
C6	C3	H11	110.602	C7	C4	H12	108.451
C7	C4	H13	110.602	H8	C2	H9	106.157
H10	C3	H11	106.157	H12	C4	H13	106.157
H14	C5	H15	107.815	H14	C5	H16	107.544
H15	C5	H16	108.726	H17	C6	H18	107.815
H17	C6	H19	107.544	H18	C6	H19	108.726
H20	C7	H21	107.815	H20	C7	H22	107.544
H21	C7	H22	108.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.287
2	C	-0.371
3	C	-0.371
4	C	-0.371
5	C	-0.644
6	C	-0.644
7	C	-0.644
8	H	0.229
9	H	0.207
10	H	0.229
11	H	0.207
12	H	0.229
13	H	0.207
14	H	0.223
15	H	0.231
16	H	0.221
17	H	0.223
18	H	0.231
19	H	0.221
20	H	0.223
21	H	0.231
22	H	0.221

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	0.642	0.642
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.862	0.000	0.000
y	0.000	-46.862	0.000
z	0.000	0.000	-49.504

Traceless
	x	y	z
x	1.321	0.000	0.000
y	0.000	1.321	0.000
z	0.000	0.000	-2.642

Polar
3z²-r²	-5.285
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	12.013	-0.002	0.006
y	-0.002	12.004	0.008
z	0.006	0.008	10.353

<r²> (average value of r²) Å²

<r²>	286.250
(<r²>)^1/2	16.919

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: M06-2X/6-311G*

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: M06-2X/6-311G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)