CCCBDB calculation results Page

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

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-291.278112
Energy at 298.15K	-291.295660
HF Energy	-290.426176
Nuclear repulsion energy	338.167158

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 CID/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	3010	55.08
2	A	3225	2997	13.30
3	A	3215	2987	0.18
4	A	3156	2932	7.47
5	A	3075	2857	205.56
6	A	1610	1496	12.79
7	A	1581	1469	0.02
8	A	1577	1465	3.55
9	A	1517	1410	16.02
10	A	1491	1385	0.78
11	A	1402	1303	6.02
12	A	1246	1157	12.40
13	A	1157	1075	3.24
14	A	1094	1017	6.91
15	A	858	797	0.62
16	A	802	745	11.01
17	A	469	436	3.90
18	A	318	295	0.89
19	A	206	191	0.68
20	A	106	99	0.01
21	E	3244	3014	66.58
21	E	3244	3014	66.58
22	E	3230	3001	42.56
22	E	3230	3001	42.56
23	E	3208	2981	18.04
23	E	3208	2981	18.04
24	E	3156	2932	32.62
24	E	3156	2932	32.62
25	E	3065	2847	11.13
25	E	3065	2847	11.13
26	E	1607	1493	6.45
26	E	1607	1493	6.45
27	E	1589	1476	0.73
27	E	1589	1476	0.73
28	E	1576	1464	4.67
28	E	1576	1464	4.67
29	E	1514	1407	29.57
29	E	1514	1407	29.57
30	E	1482	1377	4.19
30	E	1482	1377	4.19
31	E	1416	1316	20.70
31	E	1416	1316	20.70
32	E	1322	1228	20.93
32	E	1322	1228	20.93
33	E	1174	1090	17.68
33	E	1174	1090	17.68
34	E	1159	1077	10.89
34	E	1159	1077	10.89
35	E	985	915	1.17
35	E	985	915	1.17
36	E	841	781	2.79
36	E	841	781	2.79
37	E	498	463	2.05
37	E	498	463	2.05
38	E	335	311	0.49
38	E	335	311	0.49
39	E	225	209	0.05
39	E	225	209	0.05
40	E	95	88	0.22
40	E	95	88	0.22

Unscaled Zero Point Vibrational Energy (zpe) 47390.7 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 44030.7 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 CID/6-311G*

A	B	C
0.07769	0.07769	0.04488

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

Geometric Data calculated at CID/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.025
C2	-0.321	1.353	0.455
C3	-1.011	-0.954	0.455
C4	1.332	-0.398	0.455
C5	0.285	2.416	-0.447
C6	-2.234	-0.961	-0.447
C7	1.950	-1.454	-0.447
H8	-1.400	1.469	0.439
H9	-0.013	1.516	1.496
H10	-0.572	-1.947	0.439
H11	-1.306	-0.769	1.496
H12	1.972	0.478	0.439
H13	1.319	-0.746	1.496
H14	1.370	2.374	-0.461
H15	-0.067	2.282	-1.466
H16	0.000	3.410	-0.110
H17	-2.741	-0.000	-0.461
H18	-1.943	-1.199	-1.466
H19	-2.953	-1.705	-0.110
H20	1.371	-2.373	-0.461
H21	2.009	-1.083	-1.466
H22	2.953	-1.705	-0.110

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		1.4555	1.4555	1.4555	2.4778	2.4778	2.4778	2.0711	2.1125	2.0711	2.1125	2.0711	2.1125	2.7833	2.7264	3.4127	2.7833	2.7264	3.4127	2.7833	2.7264	3.4127
C2	1.4555		2.4084	2.4084	1.5200	3.1354	3.7217	1.0855	1.0978	3.3096	2.5611	2.4545	2.8605	2.1772	2.1487	2.1574	2.9197	3.5819	4.0742	4.1934	3.8800	4.5156
C3	1.4555	2.4084		2.4084	3.7217	1.5200	3.1354	2.4545	2.8605	1.0855	1.0978	3.3096	2.5611	4.1934	3.8800	4.5156	2.1772	2.1487	2.1574	2.9197	3.5819	4.0742
C4	1.4555	2.4084	2.4084		3.1354	3.7217	1.5200	3.3096	2.5611	2.4545	2.8605	1.0855	1.0978	2.9197	3.5819	4.0742	4.1934	3.8800	4.5156	2.1772	2.1487	2.1574
C5	2.4778	1.5200	3.7217	3.1354		4.2131	4.2131	2.1259	2.1621	4.5335	4.0562	2.7179	3.8531	1.0861	1.0858	1.0878	3.8716	4.3661	5.2514	4.9104	4.0316	4.9209
C6	2.4778	3.1354	1.5200	3.7217	4.2131		4.2131	2.7179	3.8531	2.1259	2.1621	4.5335	4.0562	4.9104	4.0316	4.9209	1.0861	1.0858	1.0878	3.8716	4.3661	5.2514
C7	2.4778	3.7217	3.1354	1.5200	4.2131	4.2131		4.5335	4.0562	2.7179	3.8531	2.1259	2.1621	3.8716	4.3661	5.2514	4.9104	4.0316	4.9209	1.0861	1.0858	1.0878
H8	2.0711	1.0855	2.4545	3.3096	2.1259	2.7179	4.5335		1.7447	3.5150	2.4774	3.5150	3.6637	3.0497	2.4628	2.4555	2.1830	3.3223	3.5760	4.8217	4.6653	5.4155
H9	2.1125	1.0978	2.8605	2.5611	2.1621	3.8531	4.0562	1.7447		3.6637	2.6258	2.4774	2.6258	2.5454	3.0597	2.4836	3.6835	4.4570	4.6474	4.5685	4.4293	4.6642
H10	2.0711	3.3096	1.0855	2.4545	4.5335	2.1259	2.7179	3.5150	3.6637		1.7447	3.5150	2.4774	4.8217	4.6653	5.4155	3.0497	2.4628	2.4555	2.1830	3.3223	3.5760
H11	2.1125	2.5611	1.0978	2.8605	4.0562	2.1621	3.8531	2.4774	2.6258	1.7447		3.6637	2.6258	4.5685	4.4293	4.6642	2.5454	3.0597	2.4836	3.6835	4.4570	4.6474
H12	2.0711	2.4545	3.3096	1.0855	2.7179	4.5335	2.1259	3.5150	2.4774	3.5150	3.6637		1.7447	2.1830	3.3223	3.5760	4.8217	4.6653	5.4155	3.0497	2.4628	2.4555
H13	2.1125	2.8605	2.5611	1.0978	3.8531	4.0562	2.1621	3.6637	2.6258	2.4774	2.6258	1.7447		3.6835	4.4570	4.6474	4.5685	4.4293	4.6642	2.5454	3.0597	2.4836
H14	2.7833	2.1772	4.1934	2.9197	1.0861	4.9104	3.8716	3.0497	2.5454	4.8217	4.5685	2.1830	3.6835		1.7555	1.7532	4.7467	4.9743	5.9537	4.7467	3.6560	4.3892
H15	2.7264	2.1487	3.8800	3.5819	1.0858	4.0316	4.3661	2.4628	3.0597	4.6653	4.4293	3.3223	4.4570	1.7555		1.7649	3.6560	3.9538	5.1052	4.9743	3.9538	5.1819
H16	3.4127	2.1574	4.5156	4.0742	1.0878	4.9209	5.2514	2.4555	2.4836	5.4155	4.6642	3.5760	4.6474	1.7532	1.7649		4.3892	5.1819	5.9064	5.9537	5.1052	5.9064
H17	2.7833	2.9197	2.1772	4.1934	3.8716	1.0861	4.9104	2.1830	3.6835	3.0497	2.5454	4.8217	4.5685	4.7467	3.6560	4.3892		1.7555	1.7532	4.7467	4.9743	5.9537
H18	2.7264	3.5819	2.1487	3.8800	4.3661	1.0858	4.0316	3.3223	4.4570	2.4628	3.0597	4.6653	4.4293	4.9743	3.9538	5.1819	1.7555		1.7649	3.6560	3.9538	5.1052
H19	3.4127	4.0742	2.1574	4.5156	5.2514	1.0878	4.9209	3.5760	4.6474	2.4555	2.4836	5.4155	4.6642	5.9537	5.1052	5.9064	1.7532	1.7649		4.3892	5.1819	5.9064
H20	2.7833	4.1934	2.9197	2.1772	4.9104	3.8716	1.0861	4.8217	4.5685	2.1830	3.6835	3.0497	2.5454	4.7467	4.9743	5.9537	4.7467	3.6560	4.3892		1.7555	1.7532
H21	2.7264	3.8800	3.5819	2.1487	4.0316	4.3661	1.0858	4.6653	4.4293	3.3223	4.4570	2.4628	3.0597	3.6560	3.9538	5.1052	4.9743	3.9538	5.1819	1.7555		1.7649
H22	3.4127	4.5156	4.0742	2.1574	4.9209	5.2514	1.0878	5.4155	4.6642	3.5760	4.6474	2.4555	2.4836	4.3892	5.1819	5.9064	5.9537	5.1052	5.9064	1.7532	1.7649

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.748	N1	C2	H8	108.314
N1	C2	H9	110.881	N1	C3	C6	112.748
N1	C3	H10	108.314	N1	C3	H11	110.881
N1	C4	C7	112.748	N1	C4	H12	108.314
N1	C4	H13	110.881	C2	N1	C3	111.657
C2	N1	C4	111.657	C2	C5	H14	112.249
C2	C5	H15	109.973	C2	C5	H16	110.552
C3	N1	C4	111.657	C3	C6	H17	112.249
C3	C6	H18	109.973	C3	C6	H19	110.552
C4	C7	H20	112.249	C4	C7	H21	109.973
C4	C7	H22	110.552	C5	C2	H8	108.207
C5	C2	H9	110.326	C6	C3	H10	108.207
C6	C3	H11	110.326	C7	C4	H12	108.207
C7	C4	H13	110.326	H8	C2	H9	106.086
H10	C3	H11	106.086	H12	C4	H13	106.086
H14	C5	H15	107.854	H14	C5	H16	107.512
H15	C5	H16	108.578	H17	C6	H18	107.854
H17	C6	H19	107.512	H18	C6	H19	108.578
H20	C7	H21	107.854	H20	C7	H22	107.512
H21	C7	H22	108.578

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CID/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: CID/6-311G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)