CCCBDB calculation results Page

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

Energy calculated at QCISD/TZVP

	hartrees
Energy at 0K	-291.658233
Energy at 298.15K	-291.675560
HF Energy	-290.466464
Nuclear repulsion energy	336.794417

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	3005	46.44
2	A	3133	2993	14.05
3	A	3115	2976	0.19
4	A	3062	2925	7.33
5	A	2971	2838	197.60
6	A	1545	1476	8.76
7	A	1520	1452	0.00
8	A	1514	1446	2.18
9	A	1457	1392	13.82
10	A	1434	1370	0.10
11	A	1347	1287	7.41
12	A	1203	1149	10.02
13	A	1114	1064	1.88
14	A	1053	1006	7.03
15	A	833	796	1.13
16	A	772	737	11.57
17	A	459	438	3.22
18	A	308	294	0.67
19	A	197	188	0.58
20	A	103	98	0.02
21	E	3149	3008	52.63
21	E	3149	3008	52.63
22	E	3136	2996	38.94
22	E	3136	2996	38.94
23	E	3112	2973	18.45
23	E	3112	2973	18.45
24	E	3062	2925	31.72
24	E	3062	2925	31.72
25	E	2961	2829	12.79
25	E	2961	2829	12.79
26	E	1539	1470	3.56
26	E	1539	1470	3.56
27	E	1527	1458	1.07
27	E	1527	1458	1.07
28	E	1513	1445	2.49
28	E	1513	1445	2.49
29	E	1455	1390	21.70
29	E	1455	1390	21.70
30	E	1427	1363	3.52
30	E	1427	1363	3.52
31	E	1360	1299	19.82
31	E	1360	1299	19.82
32	E	1268	1211	15.82
32	E	1268	1211	15.82
33	E	1130	1080	11.55
33	E	1130	1080	11.55
34	E	1115	1065	16.38
34	E	1115	1065	16.38
35	E	948	906	1.88
35	E	948	906	1.88
36	E	819	782	1.67
36	E	819	782	1.67
37	E	483	462	1.64
37	E	483	462	1.64
38	E	322	307	0.38
38	E	322	307	0.38
39	E	213	203	0.03
39	E	213	203	0.03
40	E	95	91	0.22
40	E	95	91	0.22

Unscaled Zero Point Vibrational Energy (zpe) 45773.2 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 43727.2 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/TZVP

A	B	C
0.07719	0.07719	0.04434

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

Geometric Data calculated at QCISD/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.007
C2	0.333	1.353	-0.446
C3	1.005	-0.965	-0.446
C4	-1.338	-0.388	-0.446
C5	-0.285	2.434	0.434
C6	2.251	-0.970	0.434
C7	-1.966	-1.464	0.434
H8	1.418	1.465	-0.415
H9	0.031	1.497	-1.498
H10	0.559	-1.961	-0.415
H11	1.281	-0.776	-1.498
H12	-1.978	0.496	-0.415
H13	-1.312	-0.722	-1.498
H14	-1.376	2.381	0.437
H15	0.064	2.322	1.462
H16	0.000	3.426	0.072
H17	2.750	0.001	0.437
H18	1.979	-1.216	1.462
H19	2.967	-1.713	0.072
H20	-1.375	-2.382	0.437
H21	-2.043	-1.105	1.462
H22	-2.967	-1.713	0.072

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		1.4651	1.4651	1.4651	2.4880	2.4880	2.4880	2.0820	2.1234	2.0820	2.1234	2.0820	2.1234	2.7836	2.7408	3.4266	2.7836	2.7408	3.4266	2.7836	2.7408	3.4266
C2	1.4651		2.4134	2.4134	1.5249	3.1386	3.7408	1.0916	1.1043	3.3215	2.5569	2.4645	2.8493	2.1809	2.1567	2.1625	2.9072	3.5988	4.0752	4.2006	3.9151	4.5341
C3	1.4651	2.4134		2.4134	3.7408	1.5249	3.1386	2.4645	2.8493	1.0916	1.1043	3.3215	2.5569	4.2006	3.9151	4.5341	2.1809	2.1567	2.1625	2.9072	3.5988	4.0752
C4	1.4651	2.4134	2.4134		3.1386	3.7408	1.5249	3.3215	2.5569	2.4645	2.8493	1.0916	1.1043	2.9072	3.5988	4.0752	4.2006	3.9151	4.5341	2.1809	2.1567	2.1625
C5	2.4880	1.5249	3.7408	3.1386		4.2454	4.2454	2.1359	2.1706	4.5552	4.0608	2.7097	3.8406	1.0918	1.0916	1.0934	3.8905	4.4171	5.2828	4.9381	4.0838	4.9523
C6	2.4880	3.1386	1.5249	3.7408	4.2454		4.2454	2.7097	3.8406	2.1359	2.1706	4.5552	4.0608	4.9381	4.0838	4.9523	1.0918	1.0916	1.0934	3.8905	4.4171	5.2828
C7	2.4880	3.7408	3.1386	1.5249	4.2454	4.2454		4.5552	4.0608	2.7097	3.8406	2.1359	2.1706	3.8905	4.4171	5.2828	4.9381	4.0838	4.9523	1.0918	1.0916	1.0934
H8	2.0820	1.0916	2.4645	3.3215	2.1359	2.7097	4.5552		1.7607	3.5314	2.4923	3.5314	3.6620	3.0614	2.4680	2.4689	2.1547	3.3203	3.5683	4.8293	4.7018	5.4374
H9	2.1234	1.1043	2.8493	2.5569	2.1706	3.8406	4.0608	1.7607		3.6620	2.5940	2.4923	2.5940	2.5507	3.0732	2.4873	3.6578	4.4634	4.6251	4.5575	4.4541	4.6648
H10	2.0820	3.3215	1.0916	2.4645	4.5552	2.1359	2.7097	3.5314	3.6620		1.7607	3.5314	2.4923	4.8293	4.7018	5.4374	3.0614	2.4680	2.4689	2.1547	3.3203	3.5683
H11	2.1234	2.5569	1.1043	2.8493	4.0608	2.1706	3.8406	2.4923	2.5940	1.7607		3.6620	2.5940	4.5575	4.4541	4.6648	2.5507	3.0732	2.4873	3.6578	4.4634	4.6251
H12	2.0820	2.4645	3.3215	1.0916	2.7097	4.5552	2.1359	3.5314	2.4923	3.5314	3.6620		1.7607	2.1547	3.3203	3.5683	4.8293	4.7018	5.4374	3.0614	2.4680	2.4689
H13	2.1234	2.8493	2.5569	1.1043	3.8406	4.0608	2.1706	3.6620	2.5940	2.4923	2.5940	1.7607		3.6578	4.4634	4.6251	4.5575	4.4541	4.6648	2.5507	3.0732	2.4873
H14	2.7836	2.1809	4.2006	2.9072	1.0918	4.9381	3.8905	3.0614	2.5507	4.8293	4.5575	2.1547	3.6578		1.7682	1.7655	4.7633	5.0245	5.9796	4.7633	3.6950	4.4079
H15	2.7408	2.1567	3.9151	3.5988	1.0916	4.0838	4.4171	2.4680	3.0732	4.7018	4.4541	3.3203	4.4634	1.7682		1.7764	3.6950	4.0231	5.1613	5.0245	4.0231	5.2345
H16	3.4266	2.1625	4.5341	4.0752	1.0934	4.9523	5.2828	2.4689	2.4873	5.4374	4.6648	3.5683	4.6251	1.7655	1.7764		4.4079	5.2345	5.9340	5.9796	5.1613	5.9340
H17	2.7836	2.9072	2.1809	4.2006	3.8905	1.0918	4.9381	2.1547	3.6578	3.0614	2.5507	4.8293	4.5575	4.7633	3.6950	4.4079		1.7682	1.7655	4.7633	5.0245	5.9796
H18	2.7408	3.5988	2.1567	3.9151	4.4171	1.0916	4.0838	3.3203	4.4634	2.4680	3.0732	4.7018	4.4541	5.0245	4.0231	5.2345	1.7682		1.7764	3.6950	4.0231	5.1613
H19	3.4266	4.0752	2.1625	4.5341	5.2828	1.0934	4.9523	3.5683	4.6251	2.4689	2.4873	5.4374	4.6648	5.9796	5.1613	5.9340	1.7655	1.7764		4.4079	5.2345	5.9340
H20	2.7836	4.2006	2.9072	2.1809	4.9381	3.8905	1.0918	4.8293	4.5575	2.1547	3.6578	3.0614	2.5507	4.7633	5.0245	5.9796	4.7633	3.6950	4.4079		1.7682	1.7655
H21	2.7408	3.9151	3.5988	2.1567	4.0838	4.4171	1.0916	4.7018	4.4541	3.3203	4.4634	2.4680	3.0732	3.6950	4.0231	5.1613	5.0245	4.0231	5.2345	1.7682		1.7764
H22	3.4266	4.5341	4.0752	2.1625	4.9523	5.2828	1.0934	5.4374	4.6648	3.5683	4.6251	2.4689	2.4873	4.4079	5.2345	5.9340	5.9796	5.1613	5.9340	1.7655	1.7764

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.611	N1	C2	H8	108.149
N1	C2	H9	110.680	N1	C3	C6	112.611
N1	C3	H10	108.149	N1	C3	H11	110.680
N1	C4	C7	112.611	N1	C4	H12	108.149
N1	C4	H13	110.680	C2	N1	C3	110.895
C2	N1	C4	110.895	C2	C5	H14	111.839
C2	C5	H15	109.917	C2	C5	H16	110.273
C3	N1	C4	110.895	C3	C6	H17	111.839
C3	C6	H18	109.917	C3	C6	H19	110.273
C4	C7	H20	111.839	C4	C7	H21	109.917
C4	C7	H22	110.273	C5	C2	H8	108.295
C5	C2	H9	110.270	C6	C3	H10	108.295
C6	C3	H11	110.270	C7	C4	H12	108.295
C7	C4	H13	110.270	H8	C2	H9	106.600
H10	C3	H11	106.600	H12	C4	H13	106.600
H14	C5	H15	108.159	H14	C5	H16	107.786
H15	C5	H16	108.778	H17	C6	H18	108.159
H17	C6	H19	107.786	H18	C6	H19	108.778
H20	C7	H21	108.159	H20	C7	H22	107.786
H21	C7	H22	108.778

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: QCISD/TZVP

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/TZVP

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)