CCCBDB calculation results Page

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

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-289.366048
Energy at 298.15K	-289.383372
HF Energy	-288.766345
Nuclear repulsion energy	334.576156

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3227	3003	43.46
2	A	3206	2983	3.57
3	A	3195	2973	0.88
4	A	3147	2928	2.70
5	A	3063	2850	147.27
6	A	1641	1527	8.25
7	A	1621	1508	0.72
8	A	1617	1505	1.52
9	A	1523	1417	6.43
10	A	1506	1401	10.74
11	A	1404	1306	1.90
12	A	1248	1162	9.73
13	A	1160	1079	4.73
14	A	1034	962	1.00
15	A	867	807	0.92
16	A	748	696	11.75
17	A	440	410	5.94
18	A	316	294	1.80
19	A	190	177	1.17
20	A	83	77	0.01
21	E	3230	3005	34.70
21	E	3230	3005	34.70
22	E	3213	2990	43.92
22	E	3213	2990	43.92
23	E	3187	2966	16.13
23	E	3187	2966	16.13
24	E	3146	2927	23.24
24	E	3146	2927	23.24
25	E	3056	2843	8.57
25	E	3056	2843	8.57
26	E	1636	1523	5.56
26	E	1636	1523	5.56
27	E	1630	1517	0.44
27	E	1630	1517	0.44
28	E	1616	1504	3.53
28	E	1616	1504	3.53
29	E	1521	1416	8.71
29	E	1521	1416	8.71
30	E	1483	1380	10.39
30	E	1483	1380	10.39
31	E	1411	1313	18.51
31	E	1411	1313	18.51
32	E	1309	1218	17.71
32	E	1309	1218	17.71
33	E	1173	1091	5.60
33	E	1173	1091	5.60
34	E	1119	1041	29.68
34	E	1119	1041	29.68
35	E	960	893	0.26
35	E	960	893	0.26
36	E	857	798	4.29
36	E	857	798	4.29
37	E	486	452	3.67
37	E	486	452	3.67
38	E	316	294	0.97
38	E	316	294	0.97
39	E	229	213	0.01
39	E	229	213	0.01
40	E	85	79	0.34
40	E	85	79	0.34

Unscaled Zero Point Vibrational Energy (zpe) 47280.1 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 43994.1 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/3-21G*

A	B	C
0.07626	0.07626	0.04396

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

Geometric Data calculated at CID/3-21G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.033
C2	-0.343	1.382	0.459
C3	-1.025	-0.988	0.459
C4	1.368	-0.394	0.459
C5	0.327	2.429	-0.449
C6	-2.267	-0.932	-0.449
C7	1.940	-1.497	-0.449
H8	-1.422	1.496	0.376
H9	-0.078	1.557	1.512
H10	-0.584	-1.980	0.376
H11	-1.309	-0.846	1.512
H12	2.007	0.484	0.376
H13	1.387	-0.711	1.512
H14	1.412	2.392	-0.369
H15	0.049	2.228	-1.482
H16	0.000	3.434	-0.176
H17	-2.778	0.027	-0.369
H18	-1.954	-1.071	-1.482
H19	-2.974	-1.717	-0.176
H20	1.365	-2.419	-0.369
H21	1.905	-1.157	-1.482
H22	2.974	-1.717	-0.176

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		1.4860	1.4860	1.4860	2.4980	2.4980	2.4980	2.0925	2.1485	2.0925	2.1485	2.0926	2.1485	2.8070	2.6950	3.4401	2.8070	2.6950	3.4401	2.8070	2.6950	3.4401
C2	1.4860		2.4658	2.4658	1.5395	3.1429	3.7852	1.0887	1.0993	3.3712	2.6465	2.5167	2.9122	2.1884	2.1538	2.1754	2.9069	3.5189	4.1141	4.2488	3.9071	4.5831
C3	1.4860	2.4658		2.4658	3.7852	1.5395	3.1429	2.5167	2.9122	1.0887	1.0993	3.3712	2.6465	4.2488	3.9071	4.5831	2.1884	2.1538	2.1754	2.9069	3.5189	4.1141
C4	1.4860	2.4658	2.4658		3.1429	3.7852	1.5395	3.3712	2.6465	2.5167	2.9122	1.0887	1.0993	2.9069	3.5189	4.1141	4.2488	3.9071	4.5831	2.1884	2.1538	2.1754
C5	2.4980	1.5395	3.7852	3.1429		4.2453	4.2453	2.1473	2.1834	4.5771	4.1529	2.6994	3.8508	1.0893	1.0886	1.0910	3.9261	4.3040	5.3063	4.9591	4.0518	4.9266
C6	2.4980	3.1429	1.5395	3.7852	4.2453		4.2453	2.6994	3.8508	2.1473	2.1834	4.5771	4.1529	4.9591	4.0518	4.9266	1.0893	1.0886	1.0910	3.9261	4.3040	5.3063
C7	2.4980	3.7852	3.1429	1.5395	4.2453	4.2453		4.5771	4.1529	2.6994	3.8508	2.1473	2.1834	3.9261	4.3040	5.3063	4.9591	4.0518	4.9266	1.0893	1.0886	1.0910
H8	2.0925	1.0887	2.5167	3.3712	2.1473	2.6994	4.5771		1.7609	3.5754	2.6051	3.5754	3.7490	3.0652	2.4809	2.4665	2.1331	3.2135	3.6102	4.8639	4.6434	5.4730
H9	2.1485	1.0993	2.9122	2.6465	2.1834	3.8508	4.1529	1.7609		3.7490	2.7001	2.6051	2.7001	2.5410	3.0706	2.5252	3.6288	4.4035	4.6853	4.6295	4.5009	4.7832
H10	2.0925	3.3712	1.0887	2.5167	4.5771	2.1473	2.6994	3.5754	3.7490		1.7609	3.5754	2.6051	4.8639	4.6434	5.4730	3.0652	2.4809	2.4665	2.1331	3.2135	3.6102
H11	2.1485	2.6465	1.0993	2.9122	4.1529	2.1834	3.8508	2.6051	2.7001	1.7609		3.7490	2.7001	4.6295	4.5009	4.7832	2.5410	3.0706	2.5252	3.6288	4.4035	4.6853
H12	2.0926	2.5167	3.3712	1.0887	2.6994	4.5771	2.1473	3.5754	2.6051	3.5754	3.7490		1.7609	2.1331	3.2135	3.6102	4.8639	4.6434	5.4730	3.0652	2.4809	2.4665
H13	2.1485	2.9122	2.6465	1.0993	3.8508	4.1529	2.1834	3.7490	2.7001	2.6051	2.7001	1.7609		3.6288	4.4035	4.6853	4.6295	4.5009	4.7832	2.5410	3.0706	2.5252
H14	2.8070	2.1884	4.2488	2.9069	1.0893	4.9591	3.9261	3.0652	2.5410	4.8639	4.6295	2.1331	3.6288		1.7673	1.7656	4.8117	4.9567	6.0133	4.8117	3.7517	4.3999
H15	2.6950	2.1538	3.9071	3.5189	1.0886	4.0518	4.3040	2.4809	3.0706	4.6434	4.5009	3.2135	4.4035	1.7673		1.7781	3.7517	3.8602	5.1388	4.9567	3.8602	5.0815
H16	3.4401	2.1754	4.5831	4.1141	1.0910	4.9266	5.3063	2.4665	2.5252	5.4730	4.7832	3.6102	4.6853	1.7656	1.7781		4.3999	5.0815	5.9475	6.0133	5.1388	5.9475
H17	2.8070	2.9069	2.1884	4.2488	3.9261	1.0893	4.9591	2.1331	3.6288	3.0652	2.5410	4.8639	4.6295	4.8117	3.7517	4.3999		1.7673	1.7656	4.8117	4.9567	6.0133
H18	2.6950	3.5189	2.1538	3.9071	4.3040	1.0886	4.0518	3.2135	4.4035	2.4809	3.0706	4.6434	4.5009	4.9567	3.8602	5.0815	1.7673		1.7781	3.7517	3.8602	5.1388
H19	3.4401	4.1141	2.1754	4.5831	5.3063	1.0910	4.9266	3.6102	4.6853	2.4665	2.5252	5.4730	4.7832	6.0133	5.1388	5.9475	1.7656	1.7781		4.3999	5.0815	5.9475
H20	2.8070	4.2488	2.9069	2.1884	4.9591	3.9261	1.0893	4.8639	4.6295	2.1331	3.6288	3.0652	2.5410	4.8117	4.9567	6.0133	4.8117	3.7517	4.3999		1.7673	1.7656
H21	2.6950	3.9071	3.5189	2.1538	4.0518	4.3040	1.0886	4.6434	4.5009	3.2135	4.4035	2.4809	3.0706	3.7517	3.8602	5.1388	4.9567	3.8602	5.0815	1.7673		1.7781
H22	3.4401	4.5831	4.1141	2.1754	4.9266	5.3063	1.0910	5.4730	4.7832	3.6102	4.6853	2.4665	2.5252	4.3999	5.0815	5.9475	6.0133	5.1388	5.9475	1.7656	1.7781

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.297	N1	C2	H8	107.730
N1	C2	H9	111.534	N1	C3	C6	111.297
N1	C3	H10	107.730	N1	C3	H11	111.534
N1	C4	C7	111.297	N1	C4	H12	107.730
N1	C4	H13	111.534	C2	N1	C3	112.131
C2	N1	C4	112.131	C2	C5	H14	111.558
C2	C5	H15	108.865	C2	C5	H16	110.417
C3	N1	C4	112.131	C3	C6	H17	111.558
C3	C6	H18	108.865	C3	C6	H19	110.417
C4	C7	H20	111.558	C4	C7	H21	108.865
C4	C7	H22	110.417	C5	C2	H8	108.353
C5	C2	H9	110.564	C6	C3	H10	108.353
C6	C3	H11	110.564	C7	C4	H12	108.353
C7	C4	H13	110.564	H8	C2	H9	107.181
H10	C3	H11	107.181	H12	C4	H13	107.181
H14	C5	H15	108.478	H14	C5	H16	108.149
H15	C5	H16	109.330	H17	C6	H18	108.478
H17	C6	H19	108.149	H18	C6	H19	109.330
H20	C7	H21	108.478	H20	C7	H22	108.149
H21	C7	H22	109.330

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CID/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)