CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-292.003283
Energy at 298.15K	-292.020166
HF Energy	-292.003283
Nuclear repulsion energy	334.409589

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3064	3046	44.36
2	A	3050	3032	0.37
3	A	3009	2992	0.12
4	A	2972	2955	10.51
5	A	2839	2822	217.25
6	A	1439	1431	10.08
7	A	1410	1402	3.35
8	A	1405	1397	1.59
9	A	1358	1351	15.22
10	A	1331	1324	0.62
11	A	1264	1257	3.79
12	A	1118	1112	10.07
13	A	1046	1040	0.17
14	A	1013	1008	11.05
15	A	787	782	0.07
16	A	734	730	12.34
17	A	425	423	3.15
18	A	294	292	1.15
19	A	185	184	0.27
20	A	88	88	0.03
21	E	3063	3045	11.21
21	E	3063	3045	11.21
22	E	3052	3034	55.66
22	E	3052	3034	55.67
23	E	3010	2993	19.70
23	E	3010	2993	19.69
24	E	2972	2955	29.33
24	E	2972	2955	29.33
25	E	2825	2809	24.69
25	E	2825	2809	24.69
26	E	1431	1423	2.59
26	E	1431	1423	2.59
27	E	1420	1412	3.14
27	E	1420	1412	3.14
28	E	1406	1397	0.92
28	E	1406	1397	0.92
29	E	1353	1346	22.18
29	E	1353	1346	22.19
30	E	1326	1319	1.91
30	E	1326	1319	1.91
31	E	1268	1261	30.22
31	E	1268	1261	30.22
32	E	1191	1184	24.76
32	E	1191	1184	24.76
33	E	1070	1063	19.16
33	E	1070	1063	19.16
34	E	1055	1049	9.32
34	E	1055	1049	9.32
35	E	909	904	1.28
35	E	909	904	1.28
36	E	775	771	3.64
36	E	775	771	3.64
37	E	464	461	2.30
37	E	464	461	2.30
38	E	298	297	0.29
38	E	298	297	0.29
39	E	210	208	0.06
39	E	210	208	0.06
40	E	88	87	0.20
40	E	88	87	0.20

Unscaled Zero Point Vibrational Energy (zpe) 43601.4 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 43348.5 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 PBEPBE/cc-pVDZ

A	B	C
0.07639	0.07639	0.04366

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.003
C2	0.338	1.362	-0.433
C3	1.011	-0.973	-0.433
C4	-1.348	-0.389	-0.433
C5	-0.318	2.447	0.422
C6	2.278	-0.948	0.422
C7	-1.960	-1.499	0.422
H8	1.438	1.476	-0.360
H9	0.085	1.517	-1.518
H10	0.559	-1.983	-0.360
H11	1.272	-0.832	-1.518
H12	-1.997	0.508	-0.360
H13	-1.356	-0.685	-1.518
H14	-1.426	2.417	0.364
H15	-0.035	2.324	1.487
H16	0.000	3.454	0.084
H17	2.806	0.026	0.364
H18	2.030	-1.132	1.487
H19	2.991	-1.727	0.084
H20	-1.380	-2.443	0.364
H21	-1.996	-1.192	1.487
H22	-2.991	-1.727	0.084

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		1.4693	1.4693	1.4693	2.5028	2.5028	2.5028	2.0923	2.1501	2.0923	2.1501	2.0923	2.1501	2.8291	2.7576	3.4549	2.8291	2.7576	3.4549	2.8291	2.7576	3.4549
C2	1.4693		2.4301	2.4301	1.5295	3.1356	3.7676	1.1088	1.1243	3.3532	2.6195	2.4870	2.8698	2.2039	2.1798	2.1815	2.9174	3.5737	4.1049	4.2501	3.9564	4.5705
C3	1.4693	2.4301		2.4301	3.7676	1.5295	3.1356	2.4870	2.8698	1.1088	1.1243	3.3532	2.6195	4.2501	3.9564	4.5705	2.2039	2.1798	2.1815	2.9174	3.5737	4.1049
C4	1.4693	2.4301	2.4301		3.1356	3.7676	1.5295	3.3532	2.6195	2.4870	2.8698	1.1088	1.1243	2.9174	3.5737	4.1049	4.2501	3.9564	4.5705	2.2039	2.1798	2.1815
C5	2.5028	1.5295	3.7676	3.1356		4.2738	4.2738	2.1541	2.1885	4.5834	4.1283	2.6815	3.8276	1.1093	1.1085	1.1091	3.9526	4.4112	5.3375	5.0043	4.1460	4.9679
C6	2.5028	3.1356	1.5295	3.7676	4.2738		4.2738	2.6815	3.8276	2.1541	2.1885	4.5834	4.1283	5.0043	4.1460	4.9679	1.1093	1.1085	1.1091	3.9526	4.4112	5.3375
C7	2.5028	3.7676	3.1356	1.5295	4.2738	4.2738		4.5834	4.1283	2.6815	3.8276	2.1541	2.1885	3.9526	4.4112	5.3375	5.0043	4.1460	4.9679	1.1093	1.1085	1.1091
H8	2.0923	1.1088	2.4870	3.3532	2.1541	2.6815	4.5834		1.7813	3.5689	2.5872	3.5689	3.7174	3.1001	2.5100	2.4857	2.1202	3.2499	3.5870	4.8809	4.7243	5.4839
H9	2.1501	1.1243	2.8698	2.6195	2.1885	3.8276	4.1283	1.7813		3.7174	2.6322	2.5872	2.6322	2.5749	3.1132	2.5146	3.6286	4.4532	4.6410	4.6229	4.5493	4.7490
H10	2.0923	3.3532	1.1088	2.4870	4.5834	2.1541	2.6815	3.5689	3.7174		1.7813	3.5689	2.5872	4.8809	4.7243	5.4839	3.1001	2.5100	2.4857	2.1202	3.2499	3.5870
H11	2.1501	2.6195	1.1243	2.8698	4.1283	2.1885	3.8276	2.5872	2.6322	1.7813		3.7174	2.6322	4.6229	4.5493	4.7490	2.5749	3.1132	2.5146	3.6286	4.4532	4.6410
H12	2.0923	2.4870	3.3532	1.1088	2.6815	4.5834	2.1541	3.5689	2.5872	3.5689	3.7174		1.7813	2.1202	3.2499	3.5870	4.8809	4.7243	5.4839	3.1001	2.5100	2.4857
H13	2.1501	2.8698	2.6195	1.1243	3.8276	4.1283	2.1885	3.7174	2.6322	2.5872	2.6322	1.7813		3.6286	4.4532	4.6410	4.6229	4.5493	4.7490	2.5749	3.1132	2.5146
H14	2.8291	2.2039	4.2501	2.9174	1.1093	5.0043	3.9526	3.1001	2.5749	4.8809	4.6229	2.1202	3.6286		1.7902	1.7851	4.8602	5.0794	6.0629	4.8602	3.8225	4.4385
H15	2.7576	2.1798	3.9564	3.5737	1.1085	4.1460	4.4112	2.5100	3.1132	4.7243	4.5493	3.2499	4.4532	1.7902		1.8013	3.8225	4.0264	5.2476	5.0794	4.0264	5.2079
H16	3.4549	2.1815	4.5705	4.1049	1.1091	4.9679	5.3375	2.4857	2.5146	5.4839	4.7490	3.5870	4.6410	1.7851	1.8013		4.4385	5.2079	5.9825	6.0629	5.2476	5.9825
H17	2.8291	2.9174	2.2039	4.2501	3.9526	1.1093	5.0043	2.1202	3.6286	3.1001	2.5749	4.8809	4.6229	4.8602	3.8225	4.4385		1.7902	1.7851	4.8602	5.0794	6.0629
H18	2.7576	3.5737	2.1798	3.9564	4.4112	1.1085	4.1460	3.2499	4.4532	2.5100	3.1132	4.7243	4.5493	5.0794	4.0264	5.2079	1.7902		1.8013	3.8225	4.0264	5.2476
H19	3.4549	4.1049	2.1815	4.5705	5.3375	1.1091	4.9679	3.5870	4.6410	2.4857	2.5146	5.4839	4.7490	6.0629	5.2476	5.9825	1.7851	1.8013		4.4385	5.2079	5.9825
H20	2.8291	4.2501	2.9174	2.2039	5.0043	3.9526	1.1093	4.8809	4.6229	2.1202	3.6286	3.1001	2.5749	4.8602	5.0794	6.0629	4.8602	3.8225	4.4385		1.7902	1.7851
H21	2.7576	3.9564	3.5737	2.1798	4.1460	4.4112	1.1085	4.7243	4.5493	3.2499	4.4532	2.5100	3.1132	3.8225	4.0264	5.2476	5.0794	4.0264	5.2079	1.7902		1.8013
H22	3.4549	4.5705	4.1049	2.1815	4.9679	5.3375	1.1091	5.4839	4.7490	3.5870	4.6410	2.4857	2.5146	4.4385	5.2079	5.9825	6.0629	5.2476	5.9825	1.7851	1.8013

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.130	N1	C2	H8	107.674
N1	C2	H9	111.292	N1	C3	C6	113.130
N1	C3	H10	107.674	N1	C3	H11	111.292
N1	C4	C7	113.130	N1	C4	H12	107.674
N1	C4	H13	111.292	C2	N1	C3	111.568
C2	N1	C4	111.569	C2	C5	H14	112.295
C2	C5	H15	110.428	C2	C5	H16	110.526
C3	N1	C4	111.569	C3	C6	H17	112.295
C3	C6	H18	110.428	C3	C6	H19	110.526
C4	C7	H20	112.295	C4	C7	H21	110.428
C4	C7	H22	110.526	C5	C2	H8	108.411
C5	C2	H9	110.175	C6	C3	H10	108.411
C6	C3	H11	110.175	C7	C4	H12	108.411
C7	C4	H13	110.175	H8	C2	H9	105.820
H10	C3	H11	105.820	H12	C4	H13	105.820
H14	C5	H15	107.642	H14	C5	H16	107.160
H15	C5	H16	108.645	H17	C6	H18	107.642
H17	C6	H19	107.160	H18	C6	H19	108.645
H20	C7	H21	107.642	H20	C7	H22	107.160
H21	C7	H22	108.645

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.246
2	C	0.016
3	C	0.016
4	C	0.016
5	C	-0.045
6	C	-0.045
7	C	-0.045
8	H	0.019
9	H	-0.002
10	H	0.019
11	H	-0.002
12	H	0.019
13	H	-0.002
14	H	0.032
15	H	0.036
16	H	0.026
17	H	0.032
18	H	0.036
19	H	0.026
20	H	0.032
21	H	0.036
22	H	0.026

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	-0.362	0.362
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.568	0.000	0.000
y	0.000	-46.568	0.000
z	0.000	0.000	-49.176

Traceless
	x	y	z
x	1.304	0.000	0.000
y	0.000	1.304	0.000
z	0.000	0.000	-2.608

Polar
3z²-r²	-5.216
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	12.873	0.000	0.000
y	0.000	12.873	0.000
z	0.000	0.000	10.828

<r²> (average value of r²) Å²

<r²>	290.875
(<r²>)^1/2	17.055

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBEPBE/cc-pVDZ

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: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)