CCCBDB calculation results Page

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

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-291.641137
Energy at 298.15K	-291.658496
HF Energy	-290.445608
Nuclear repulsion energy	336.127948

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 QCISD/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	2994	48.59
2	A	3125	2982	9.91
3	A	3104	2961	0.24
4	A	3053	2913	7.46
5	A	2966	2830	191.63
6	A	1540	1469	9.32
7	A	1516	1446	0.12
8	A	1511	1441	2.32
9	A	1453	1387	15.26
10	A	1425	1359	0.13
11	A	1342	1280	6.21
12	A	1198	1143	9.54
13	A	1110	1059	1.52
14	A	1056	1008	7.12
15	A	831	792	0.69
16	A	772	736	10.91
17	A	457	436	3.20
18	A	307	293	0.72
19	A	202	193	0.41
20	A	109	104	0.01
21	E	3140	2996	46.83
21	E	3140	2996	46.83
22	E	3128	2984	44.73
22	E	3128	2984	44.73
23	E	3101	2959	19.95
23	E	3101	2959	19.95
24	E	3053	2913	30.15
24	E	3053	2913	30.15
25	E	2956	2820	12.26
25	E	2956	2820	12.26
26	E	1535	1465	3.65
26	E	1535	1465	3.65
27	E	1523	1453	1.20
27	E	1523	1453	1.20
28	E	1509	1440	2.45
28	E	1509	1440	2.45
29	E	1449	1382	23.96
29	E	1449	1382	23.96
30	E	1416	1351	4.23
30	E	1416	1351	4.23
31	E	1355	1293	20.42
31	E	1355	1293	20.42
32	E	1266	1208	16.76
32	E	1266	1208	16.76
33	E	1128	1076	13.65
33	E	1128	1076	13.65
34	E	1115	1064	11.72
34	E	1115	1064	11.72
35	E	949	905	1.83
35	E	949	905	1.83
36	E	815	777	1.70
36	E	815	777	1.70
37	E	482	460	1.75
37	E	482	460	1.75
38	E	323	308	0.43
38	E	323	308	0.43
39	E	219	209	0.04
39	E	219	209	0.04
40	E	97	93	0.20
40	E	97	93	0.20

Unscaled Zero Point Vibrational Energy (zpe) 45663.7 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 43567.7 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 QCISD/6-311G**

A	B	C
0.07692	0.07692	0.04430

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

Geometric Data calculated at QCISD/6-311G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.001
C2	0.331	1.356	-0.452
C3	1.009	-0.964	-0.452
C4	-1.340	-0.391	-0.452
C5	-0.285	2.434	0.440
C6	2.251	-0.970	0.440
C7	-1.966	-1.464	0.440
H8	1.420	1.467	-0.427
H9	0.024	1.505	-1.506
H10	0.561	-1.964	-0.427
H11	1.292	-0.774	-1.506
H12	-1.981	0.496	-0.427
H13	-1.316	-0.732	-1.506
H14	-1.380	2.380	0.446
H15	0.067	2.309	1.469
H16	0.000	3.433	0.086
H17	2.751	0.005	0.446
H18	1.966	-1.212	1.469
H19	2.973	-1.716	0.086
H20	-1.371	-2.385	0.446
H21	-2.033	-1.096	1.469
H22	-2.973	-1.716	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		1.4676	1.4676	1.4676	2.4900	2.4900	2.4900	2.0864	2.1308	2.0864	2.1308	2.0864	2.1308	2.7867	2.7366	3.4339	2.7867	2.7366	3.4339	2.7867	2.7366	3.4339
C2	1.4676		2.4174	2.4174	1.5296	3.1454	3.7448	1.0954	1.1078	3.3275	2.5630	2.4664	2.8602	2.1867	2.1611	2.1710	2.9138	3.6003	4.0878	4.2068	3.9106	4.5435
C3	1.4676	2.4174		2.4174	3.7448	1.5296	3.1454	2.4664	2.8602	1.0954	1.1078	3.3275	2.5630	4.2068	3.9106	4.5435	2.1867	2.1611	2.1710	2.9138	3.6003	4.0878
C4	1.4676	2.4174	2.4174		3.1454	3.7448	1.5296	3.3275	2.5630	2.4664	2.8602	1.0954	1.1078	2.9138	3.6003	4.0878	4.2068	3.9106	4.5435	2.1867	2.1611	2.1710
C5	2.4900	1.5296	3.7448	3.1454		4.2454	4.2454	2.1438	2.1789	4.5617	4.0703	2.7170	3.8569	1.0956	1.0952	1.0970	3.8888	4.4075	5.2888	4.9400	4.0716	4.9575
C6	2.4900	3.1454	1.5296	3.7448	4.2454		4.2454	2.7170	3.8569	2.1438	2.1789	4.5617	4.0703	4.9400	4.0716	4.9575	1.0956	1.0952	1.0970	3.8888	4.4075	5.2888
C7	2.4900	3.7448	3.1454	1.5296	4.2454	4.2454		4.5617	4.0703	2.7170	3.8569	2.1438	2.1789	3.8888	4.4075	5.2888	4.9400	4.0716	4.9575	1.0956	1.0952	1.0970
H8	2.0864	1.0954	2.4664	3.3275	2.1438	2.7170	4.5617		1.7653	3.5369	2.4907	3.5369	3.6726	3.0714	2.4767	2.4786	2.1614	3.3276	3.5791	4.8366	4.7000	5.4496
H9	2.1308	1.1078	2.8602	2.5630	2.1789	3.8569	4.0703	1.7653		3.6726	2.6079	2.4907	2.6079	2.5587	3.0825	2.5003	3.6742	4.4734	4.6489	4.5709	4.4559	4.6796
H10	2.0864	3.3275	1.0954	2.4664	4.5617	2.1438	2.7170	3.5369	3.6726		1.7653	3.5369	2.4907	4.8366	4.7000	5.4496	3.0714	2.4767	2.4786	2.1614	3.3276	3.5791
H11	2.1308	2.5630	1.1078	2.8602	4.0703	2.1789	3.8569	2.4907	2.6079	1.7653		3.6726	2.6079	4.5709	4.4559	4.6796	2.5587	3.0825	2.5003	3.6742	4.4734	4.6489
H12	2.0864	2.4664	3.3275	1.0954	2.7170	4.5617	2.1438	3.5369	2.4907	3.5369	3.6726		1.7653	2.1614	3.3276	3.5791	4.8366	4.7000	5.4496	3.0714	2.4767	2.4786
H13	2.1308	2.8602	2.5630	1.1078	3.8569	4.0703	2.1789	3.6726	2.6079	2.4907	2.6079	1.7653		3.6742	4.4734	4.6489	4.5709	4.4559	4.6796	2.5587	3.0825	2.5003
H14	2.7867	2.1867	4.2068	2.9138	1.0956	4.9400	3.8888	3.0714	2.5587	4.8366	4.5709	2.1614	3.6742		1.7734	1.7723	4.7648	5.0144	5.9879	4.7648	3.6822	4.4101
H15	2.7366	2.1611	3.9106	3.6003	1.0952	4.0716	4.4075	2.4767	3.0825	4.7000	4.4559	3.3276	4.4734	1.7734		1.7837	3.6822	4.0003	5.1534	5.0144	4.0003	5.2302
H16	3.4339	2.1710	4.5435	4.0878	1.0970	4.9575	5.2888	2.4786	2.5003	5.4496	4.6796	3.5791	4.6489	1.7723	1.7837		4.4101	5.2302	5.9458	5.9879	5.1534	5.9458
H17	2.7867	2.9138	2.1867	4.2068	3.8888	1.0956	4.9400	2.1614	3.6742	3.0714	2.5587	4.8366	4.5709	4.7648	3.6822	4.4101		1.7734	1.7723	4.7648	5.0144	5.9879
H18	2.7366	3.6003	2.1611	3.9106	4.4075	1.0952	4.0716	3.3276	4.4734	2.4767	3.0825	4.7000	4.4559	5.0144	4.0003	5.2302	1.7734		1.7837	3.6822	4.0003	5.1534
H19	3.4339	4.0878	2.1710	4.5435	5.2888	1.0970	4.9575	3.5791	4.6489	2.4786	2.5003	5.4496	4.6796	5.9879	5.1534	5.9458	1.7723	1.7837		4.4101	5.2302	5.9458
H20	2.7867	4.2068	2.9138	2.1867	4.9400	3.8888	1.0956	4.8366	4.5709	2.1614	3.6742	3.0714	2.5587	4.7648	5.0144	5.9879	4.7648	3.6822	4.4101		1.7734	1.7723
H21	2.7366	3.9106	3.6003	2.1611	4.0716	4.4075	1.0952	4.7000	4.4559	3.3276	4.4734	2.4767	3.0825	3.6822	4.0003	5.1534	5.0144	4.0003	5.2302	1.7734		1.7837
H22	3.4339	4.5435	4.0878	2.1710	4.9575	5.2888	1.0970	5.4496	4.6796	3.5791	4.6489	2.4786	2.5003	4.4101	5.2302	5.9458	5.9879	5.1534	5.9458	1.7723	1.7837

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.347	N1	C2	H8	108.109
N1	C2	H9	110.885	N1	C3	C6	112.347
N1	C3	H10	108.109	N1	C3	H11	110.885
N1	C4	C7	112.347	N1	C4	H12	108.109
N1	C4	H13	110.885	C2	N1	C3	110.891
C2	N1	C4	110.891	C2	C5	H14	111.747
C2	C5	H15	109.741	C2	C5	H16	110.406
C3	N1	C4	110.891	C3	C6	H17	111.747
C3	C6	H18	109.741	C3	C6	H19	110.406
C4	C7	H20	111.747	C4	C7	H21	109.741
C4	C7	H22	110.406	C5	C2	H8	108.375
C5	C2	H9	110.393	C6	C3	H10	108.375
C6	C3	H11	110.393	C7	C4	H12	108.375
C7	C4	H13	110.393	H8	C2	H9	106.498
H10	C3	H11	106.498	H12	C4	H13	106.498
H14	C5	H15	108.098	H14	C5	H16	107.861
H15	C5	H16	108.906	H17	C6	H18	108.098
H17	C6	H19	107.861	H18	C6	H19	108.906
H20	C7	H21	108.098	H20	C7	H22	107.861
H21	C7	H22	108.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

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

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)