CCCBDB calculation results Page

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

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-291.188099
Energy at 298.15K	-291.205634
HF Energy	-290.372148
Nuclear repulsion energy	338.040957

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3266	3017	48.34
2	A	3249	3002	9.84
3	A	3232	2985	0.47
4	A	3178	2936	5.68
5	A	3095	2859	174.18
6	A	1625	1501	7.81
7	A	1598	1476	0.00
8	A	1593	1472	2.57
9	A	1533	1416	14.39
10	A	1504	1389	0.00
11	A	1404	1297	4.22
12	A	1255	1160	11.56
13	A	1165	1077	3.43
14	A	1099	1015	5.54
15	A	864	798	0.19
16	A	804	743	10.66
17	A	467	431	4.24
18	A	323	298	0.98
19	A	205	189	0.83
20	A	103	95	0.01
21	E	3269	3019	45.67
21	E	3269	3019	45.67
22	E	3254	3005	47.45
22	E	3254	3005	47.45
23	E	3228	2981	21.84
23	E	3228	2981	21.84
24	E	3178	2935	27.84
24	E	3178	2935	27.84
25	E	3085	2850	10.46
25	E	3085	2850	10.46
26	E	1621	1498	3.68
26	E	1621	1498	3.68
27	E	1605	1482	0.33
27	E	1605	1482	0.33
28	E	1593	1472	3.29
28	E	1593	1472	3.29
29	E	1529	1413	25.49
29	E	1529	1413	25.49
30	E	1492	1378	8.65
30	E	1492	1378	8.65
31	E	1420	1312	21.58
31	E	1420	1312	21.58
32	E	1331	1229	19.29
32	E	1331	1229	19.29
33	E	1180	1090	14.83
33	E	1180	1090	14.83
34	E	1167	1078	12.65
34	E	1167	1078	12.65
35	E	991	916	1.26
35	E	991	916	1.26
36	E	849	784	2.79
36	E	849	784	2.79
37	E	500	461	2.27
37	E	500	461	2.27
38	E	336	311	0.48
38	E	336	311	0.48
39	E	230	212	0.04
39	E	230	212	0.04
40	E	94	87	0.21
40	E	94	87	0.21

Unscaled Zero Point Vibrational Energy (zpe) 47730.7 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 44088.9 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 CID/6-31G*

A	B	C
0.07770	0.07770	0.04487

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

Geometric Data calculated at CID/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.026
C2	-0.324	1.355	0.454
C3	-1.011	-0.958	0.454
C4	1.335	-0.397	0.454
C5	0.290	2.414	-0.446
C6	-2.236	-0.955	-0.446
C7	1.945	-1.458	-0.446
H8	-1.404	1.471	0.426
H9	-0.025	1.521	1.498
H10	-0.572	-1.951	0.426
H11	-1.305	-0.783	1.498
H12	1.976	0.480	0.426
H13	1.330	-0.739	1.498
H14	1.377	2.372	-0.448
H15	-0.051	2.273	-1.468
H16	0.000	3.410	-0.116
H17	-2.743	0.006	-0.448
H18	-1.943	-1.181	-1.468
H19	-2.953	-1.705	-0.116
H20	1.366	-2.379	-0.448
H21	1.994	-1.092	-1.468
H22	2.953	-1.705	-0.116

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		1.4574	1.4574	1.4574	2.4767	2.4767	2.4767	2.0724	2.1175	2.0724	2.1175	2.0724	2.1175	2.7835	2.7207	3.4126	2.7835	2.7207	3.4126	2.7835	2.7207	3.4126
C2	1.4574		2.4125	2.4125	1.5200	3.1311	3.7247	1.0865	1.0982	3.3152	2.5730	2.4604	2.8649	2.1775	2.1483	2.1570	2.9129	3.5706	4.0741	4.1960	3.8805	4.5191
C3	1.4574	2.4125		2.4125	3.7247	1.5200	3.1311	2.4604	2.8649	1.0865	1.0982	3.3152	2.5730	4.1960	3.8805	4.5191	2.1775	2.1483	2.1570	2.9129	3.5706	4.0741
C4	1.4574	2.4125	2.4125		3.1311	3.7247	1.5200	3.3152	2.5730	2.4604	2.8649	1.0865	1.0982	2.9129	3.5706	4.0741	4.1960	3.8805	4.5191	2.1775	2.1483	2.1570
C5	2.4767	1.5200	3.7247	3.1311		4.2112	4.2112	2.1260	2.1627	4.5342	4.0674	2.7096	3.8472	1.0872	1.0868	1.0888	3.8727	4.3538	5.2529	4.9117	4.0301	4.9155
C6	2.4767	3.1311	1.5200	3.7247	4.2112		4.2112	2.7096	3.8472	2.1260	2.1627	4.5342	4.0674	4.9117	4.0301	4.9155	1.0872	1.0868	1.0888	3.8727	4.3538	5.2529
C7	2.4767	3.7247	3.1311	1.5200	4.2112	4.2112		4.5342	4.0674	2.7096	3.8472	2.1260	2.1627	3.8727	4.3538	5.2529	4.9117	4.0301	4.9155	1.0872	1.0868	1.0888
H8	2.0724	1.0865	2.4604	3.3152	2.1260	2.7096	4.5342		1.7466	3.5217	2.4976	3.5217	3.6750	3.0507	2.4622	2.4539	2.1688	3.3037	3.5750	4.8223	4.6590	5.4184
H9	2.1175	1.0982	2.8649	2.5730	2.1627	3.8472	4.0674	1.7466		3.6750	2.6355	2.4976	2.6355	2.5449	3.0605	2.4840	3.6698	4.4475	4.6457	4.5751	4.4397	4.6779
H10	2.0724	3.3152	1.0865	2.4604	4.5342	2.1260	2.7096	3.5217	3.6750		1.7466	3.5217	2.4976	4.8223	4.6590	5.4184	3.0507	2.4622	2.4539	2.1688	3.3037	3.5750
H11	2.1175	2.5730	1.0982	2.8649	4.0674	2.1627	3.8472	2.4976	2.6355	1.7466		3.6750	2.6355	4.5751	4.4397	4.6779	2.5449	3.0605	2.4840	3.6698	4.4475	4.6457
H12	2.0724	2.4604	3.3152	1.0865	2.7096	4.5342	2.1260	3.5217	2.4976	3.5217	3.6750		1.7466	2.1688	3.3037	3.5750	4.8223	4.6590	5.4184	3.0507	2.4622	2.4539
H13	2.1175	2.8649	2.5730	1.0982	3.8472	4.0674	2.1627	3.6750	2.6355	2.4976	2.6355	1.7466		3.6698	4.4475	4.6457	4.5751	4.4397	4.6779	2.5449	3.0605	2.4840
H14	2.7835	2.1775	4.1960	2.9129	1.0872	4.9117	3.8727	3.0507	2.5449	4.8223	4.5751	2.1688	3.6698		1.7580	1.7557	4.7509	4.9688	5.9566	4.7509	3.6643	4.3838
H15	2.7207	2.1483	3.8805	3.5706	1.0868	4.0301	4.3538	2.4622	3.0605	4.6590	4.4397	3.3037	4.4475	1.7580		1.7677	3.6643	3.9383	5.1065	4.9688	3.9383	5.1652
H16	3.4126	2.1570	4.5191	4.0741	1.0888	4.9155	5.2529	2.4539	2.4840	5.4184	4.6779	3.5750	4.6457	1.7557	1.7677		4.3838	5.1652	5.9058	5.9566	5.1065	5.9058
H17	2.7835	2.9129	2.1775	4.1960	3.8727	1.0872	4.9117	2.1688	3.6698	3.0507	2.5449	4.8223	4.5751	4.7509	3.6643	4.3838		1.7580	1.7557	4.7509	4.9688	5.9566
H18	2.7207	3.5706	2.1483	3.8805	4.3538	1.0868	4.0301	3.3037	4.4475	2.4622	3.0605	4.6590	4.4397	4.9688	3.9383	5.1652	1.7580		1.7677	3.6643	3.9383	5.1065
H19	3.4126	4.0741	2.1570	4.5191	5.2529	1.0888	4.9155	3.5750	4.6457	2.4539	2.4840	5.4184	4.6779	5.9566	5.1065	5.9058	1.7557	1.7677		4.3838	5.1652	5.9058
H20	2.7835	4.1960	2.9129	2.1775	4.9117	3.8727	1.0872	4.8223	4.5751	2.1688	3.6698	3.0507	2.5449	4.7509	4.9688	5.9566	4.7509	3.6643	4.3838		1.7580	1.7557
H21	2.7207	3.8805	3.5706	2.1483	4.0301	4.3538	1.0868	4.6590	4.4397	3.3037	4.4475	2.4622	3.0605	3.6643	3.9383	5.1065	4.9688	3.9383	5.1652	1.7580		1.7677
H22	3.4126	4.5191	4.0741	2.1570	4.9155	5.2529	1.0888	5.4184	4.6779	3.5750	4.6457	2.4539	2.4840	4.3838	5.1652	5.9058	5.9566	5.1065	5.9058	1.7557	1.7677

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.560	N1	C2	H8	108.225
N1	C2	H9	111.122	N1	C3	C6	112.560
N1	C3	H10	108.225	N1	C3	H11	111.122
N1	C4	C7	112.560	N1	C4	H12	108.225
N1	C4	H13	111.122	C2	N1	C3	111.724
C2	N1	C4	111.724	C2	C5	H14	112.203
C2	C5	H15	109.886	C2	C5	H16	110.458
C3	N1	C4	111.724	C3	C6	H17	112.203
C3	C6	H18	109.886	C3	C6	H19	110.458
C4	C7	H20	112.203	C4	C7	H21	109.886
C4	C7	H22	110.458	C5	C2	H8	108.157
C5	C2	H9	110.344	C6	C3	H10	108.157
C6	C3	H11	110.344	C7	C4	H12	108.157
C7	C4	H13	110.344	H8	C2	H9	106.159
H10	C3	H11	106.159	H12	C4	H13	106.159
H14	C5	H15	107.929	H14	C5	H16	107.574
H15	C5	H16	108.680	H17	C6	H18	107.929
H17	C6	H19	107.574	H18	C6	H19	108.680
H20	C7	H21	107.929	H20	C7	H22	107.574
H21	C7	H22	108.680

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CID/6-31G*

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/6-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)