CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-291.570191
Energy at 298.15K	-291.587567
HF Energy	-290.424906
Nuclear repulsion energy	337.344328

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 MP2=FULL/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3184	3015	36.11
2	A	3168	3001	7.27
3	A	3136	2970	0.56
4	A	3083	2920	7.05
5	A	2987	2829	190.61
6	A	1552	1470	16.97
7	A	1530	1449	0.98
8	A	1525	1445	1.64
9	A	1449	1372	22.47
10	A	1429	1354	0.01
11	A	1346	1275	4.85
12	A	1200	1136	10.58
13	A	1115	1056	1.38
14	A	1061	1005	10.04
15	A	832	788	0.23
16	A	773	732	11.98
17	A	459	434	3.19
18	A	311	295	0.86
19	A	205	195	0.49
20	A	111	105	0.01
21	E	3185	3017	28.34
21	E	3185	3017	28.34
22	E	3171	3003	42.52
22	E	3171	3003	42.52
23	E	3136	2970	21.84
23	E	3136	2970	21.84
24	E	3083	2920	26.62
24	E	3083	2920	26.62
25	E	2979	2822	13.36
25	E	2979	2822	13.36
26	E	1550	1468	9.56
26	E	1550	1468	9.56
27	E	1539	1458	1.96
27	E	1539	1458	1.96
28	E	1524	1444	4.04
28	E	1524	1444	4.04
29	E	1447	1371	22.13
29	E	1447	1371	22.13
30	E	1417	1342	4.11
30	E	1417	1342	4.11
31	E	1356	1284	17.64
31	E	1356	1284	17.64
32	E	1264	1197	20.84
32	E	1264	1197	20.84
33	E	1133	1073	11.26
33	E	1133	1073	11.26
34	E	1118	1059	18.59
34	E	1118	1059	18.59
35	E	953	903	1.30
35	E	953	903	1.30
36	E	814	771	3.00
36	E	814	771	3.00
37	E	484	458	2.51
37	E	484	458	2.51
38	E	327	309	0.50
38	E	327	309	0.50
39	E	221	210	0.06
39	E	221	210	0.06
40	E	99	93	0.24
40	E	99	93	0.24

Unscaled Zero Point Vibrational Energy (zpe) 46028.9 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 43593.9 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 MP2=FULL/6-311G*

A	B	C
0.07750	0.07750	0.04465

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.008
C2	0.328	1.351	-0.452
C3	1.006	-0.959	-0.452
C4	-1.334	-0.391	-0.452
C5	-0.281	2.425	0.438
C6	2.241	-0.969	0.438
C7	-1.960	-1.456	0.438
H8	1.415	1.461	-0.433
H9	0.018	1.492	-1.504
H10	0.557	-1.956	-0.433
H11	1.283	-0.762	-1.504
H12	-1.972	0.495	-0.433
H13	-1.301	-0.730	-1.504
H14	-1.372	2.375	0.452
H15	0.076	2.301	1.462
H16	0.000	3.422	0.086
H17	2.742	0.001	0.452
H18	1.954	-1.216	1.462
H19	2.963	-1.711	0.086
H20	-1.371	-2.375	0.452
H21	-2.030	-1.084	1.462
H22	-2.963	-1.711	0.086

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		1.4637	1.4637	1.4637	2.4791	2.4791	2.4791	2.0809	2.1239	2.0809	2.1239	2.0809	2.1239	2.7781	2.7227	3.4226	2.7781	2.7227	3.4226	2.7781	2.7227	3.4226
C2	1.4637		2.4073	2.4073	1.5223	3.1356	3.7286	1.0927	1.1058	3.3144	2.5460	2.4544	2.8447	2.1806	2.1511	2.1648	2.9101	3.5909	4.0751	4.1933	3.8926	4.5271
C3	1.4637	2.4073		2.4073	3.7286	1.5223	3.1356	2.4544	2.8447	1.0927	1.1058	3.3144	2.5460	4.1933	3.8926	4.5271	2.1806	2.1511	2.1648	2.9101	3.5909	4.0751
C4	1.4637	2.4073	2.4073		3.1356	3.7286	1.5223	3.3144	2.5460	2.4544	2.8447	1.0927	1.1058	2.9101	3.5909	4.0751	4.1933	3.8926	4.5271	2.1806	2.1511	2.1648
C5	2.4791	1.5223	3.7286	3.1356		4.2288	4.2288	2.1369	2.1749	4.5448	4.0467	2.7102	3.8432	1.0919	1.0914	1.0936	3.8755	4.3937	5.2685	4.9226	4.0529	4.9423
C6	2.4791	3.1356	1.5223	3.7286	4.2288		4.2288	2.7102	3.8432	2.1369	2.1749	4.5448	4.0467	4.9226	4.0529	4.9423	1.0919	1.0914	1.0936	3.8755	4.3937	5.2685
C7	2.4791	3.7286	3.1356	1.5223	4.2288	4.2288		4.5448	4.0467	2.7102	3.8432	2.1369	2.1749	3.8755	4.3937	5.2685	4.9226	4.0529	4.9423	1.0919	1.0914	1.0936
H8	2.0809	1.0927	2.4544	3.3144	2.1369	2.7102	4.5448		1.7602	3.5224	2.4704	3.5224	3.6505	3.0636	2.4677	2.4734	2.1627	3.3237	3.5672	4.8226	4.6839	5.4312
H9	2.1239	1.1058	2.8447	2.5460	2.1749	3.8432	4.0467	1.7602		3.6505	2.5850	2.4704	2.5850	2.5566	3.0742	2.4999	3.6705	4.4585	4.6326	4.5511	4.4306	4.6558
H10	2.0809	3.3144	1.0927	2.4544	4.5448	2.1369	2.7102	3.5224	3.6505		1.7602	3.5224	2.4704	4.8226	4.6839	5.4312	3.0636	2.4677	2.4734	2.1627	3.3237	3.5672
H11	2.1239	2.5460	1.1058	2.8447	4.0467	2.1749	3.8432	2.4704	2.5850	1.7602		3.6505	2.5850	4.5511	4.4306	4.6558	2.5566	3.0742	2.4999	3.6705	4.4585	4.6326
H12	2.0809	2.4544	3.3144	1.0927	2.7102	4.5448	2.1369	3.5224	2.4704	3.5224	3.6505		1.7602	2.1627	3.3237	3.5672	4.8226	4.6839	5.4312	3.0636	2.4677	2.4734
H13	2.1239	2.8447	2.5460	1.1058	3.8432	4.0467	2.1749	3.6505	2.5850	2.4704	2.5850	1.7602		3.6705	4.4585	4.6326	4.5511	4.4306	4.6558	2.5566	3.0742	2.4999
H14	2.7781	2.1806	4.1933	2.9101	1.0919	4.9226	3.8755	3.0636	2.5566	4.8226	4.5511	2.1627	3.6705		1.7664	1.7642	4.7498	4.9975	5.9680	4.7498	3.6630	4.3999
H15	2.7227	2.1511	3.8926	3.5909	1.0914	4.0529	4.3937	2.4677	3.0742	4.6839	4.4306	3.3237	4.4585	1.7664		1.7765	3.6630	3.9869	5.1304	4.9975	3.9869	5.2176
H16	3.4226	2.1648	4.5271	4.0751	1.0936	4.9423	5.2685	2.4734	2.4999	5.4312	4.6558	3.5672	4.6326	1.7642	1.7765		4.3999	5.2176	5.9266	5.9680	5.1304	5.9266
H17	2.7781	2.9101	2.1806	4.1933	3.8755	1.0919	4.9226	2.1627	3.6705	3.0636	2.5566	4.8226	4.5511	4.7498	3.6630	4.3999		1.7664	1.7642	4.7498	4.9975	5.9680
H18	2.7227	3.5909	2.1511	3.8926	4.3937	1.0914	4.0529	3.3237	4.4585	2.4677	3.0742	4.6839	4.4306	4.9975	3.9869	5.2176	1.7664		1.7765	3.6630	3.9869	5.1304
H19	3.4226	4.0751	2.1648	4.5271	5.2685	1.0936	4.9423	3.5672	4.6326	2.4734	2.4999	5.4312	4.6558	5.9680	5.1304	5.9266	1.7642	1.7765		4.3999	5.2176	5.9266
H20	2.7781	4.1933	2.9101	2.1806	4.9226	3.8755	1.0919	4.8226	4.5511	2.1627	3.6705	3.0636	2.5566	4.7498	4.9975	5.9680	4.7498	3.6630	4.3999		1.7664	1.7642
H21	2.7227	3.8926	3.5909	2.1511	4.0529	4.3937	1.0914	4.6839	4.4306	3.3237	4.4585	2.4677	3.0742	3.6630	3.9869	5.1304	4.9975	3.9869	5.2176	1.7664		1.7765
H22	3.4226	4.5271	4.0751	2.1648	4.9423	5.2685	1.0936	5.4312	4.6558	3.5672	4.6326	2.4734	2.4999	4.3999	5.2176	5.9266	5.9680	5.1304	5.9266	1.7642	1.7765

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.232	N1	C2	H8	108.092
N1	C2	H9	110.728	N1	C3	C6	112.232
N1	C3	H10	108.092	N1	C3	H11	110.728
N1	C4	C7	112.232	N1	C4	H12	108.092
N1	C4	H13	110.728	C2	N1	C3	110.633
C2	N1	C4	110.633	C2	C5	H14	111.997
C2	C5	H15	109.675	C2	C5	H16	110.622
C3	N1	C4	110.633	C3	C6	H17	111.997
C3	C6	H18	109.675	C3	C6	H19	110.622
C4	C7	H20	111.997	C4	C7	H21	109.674
C4	C7	H22	110.622	C5	C2	H8	108.483
C5	C2	H9	110.696	C6	C3	H10	108.483
C6	C3	H11	110.696	C7	C4	H12	108.483
C7	C4	H13	110.696	H8	C2	H9	106.374
H10	C3	H11	106.374	H12	C4	H13	106.374
H14	C5	H15	108.011	H14	C5	H16	107.647
H15	C5	H16	108.791	H17	C6	H18	108.011
H17	C6	H19	107.647	H18	C6	H19	108.791
H20	C7	H21	108.011	H20	C7	H22	107.647
H21	C7	H22	108.791

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2=FULL/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: MP2=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)