CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-291.536942
Energy at 298.15K	-291.554228
HF Energy	-290.391944
Nuclear repulsion energy	335.010764

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3024	45.46
2	A	3140	3012	5.91
3	A	3112	2986	0.94
4	A	3060	2936	7.42
5	A	2969	2848	185.95
6	A	1517	1455	8.32
7	A	1492	1431	0.34
8	A	1485	1425	2.47
9	A	1437	1378	14.57
10	A	1404	1347	0.00
11	A	1324	1270	5.63
12	A	1182	1134	9.55
13	A	1098	1053	0.79
14	A	1056	1013	8.37
15	A	821	787	0.53
16	A	766	735	10.59
17	A	452	434	3.59
18	A	308	295	0.76
19	A	200	191	0.29
20	A	102	98	0.02
21	E	3154	3026	36.00
21	E	3154	3026	36.00
22	E	3143	3015	46.99
22	E	3143	3015	46.99
23	E	3110	2984	23.24
23	E	3110	2984	23.24
24	E	3060	2936	29.45
24	E	3060	2936	29.45
25	E	2959	2838	12.21
25	E	2959	2838	12.21
26	E	1511	1450	2.39
26	E	1511	1450	2.39
27	E	1499	1438	0.99
27	E	1499	1438	0.99
28	E	1486	1426	2.02
28	E	1486	1426	2.02
29	E	1432	1374	26.25
29	E	1432	1374	26.25
30	E	1397	1340	6.64
30	E	1397	1340	6.64
31	E	1335	1281	24.52
31	E	1335	1281	24.52
32	E	1255	1204	16.31
32	E	1255	1204	16.31
33	E	1121	1076	16.10
33	E	1121	1076	16.10
34	E	1105	1060	4.95
34	E	1105	1060	4.95
35	E	945	907	1.91
35	E	945	907	1.91
36	E	805	772	1.96
36	E	805	772	1.96
37	E	478	459	1.78
37	E	478	459	1.78
38	E	320	307	0.46
38	E	320	307	0.46
39	E	220	211	0.04
39	E	220	211	0.04
40	E	95	91	0.18
40	E	95	91	0.18

Unscaled Zero Point Vibrational Energy (zpe) 45465.0 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 43619.1 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 QCISD/cc-pVDZ

A	B	C
0.07656	0.07656	0.04407

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.005
C2	0.328	1.360	-0.451
C3	1.013	-0.964	-0.451
C4	-1.341	-0.396	-0.451
C5	-0.299	2.438	0.438
C6	2.261	-0.961	0.438
C7	-1.962	-1.478	0.438
H8	1.425	1.476	-0.417
H9	0.030	1.511	-1.516
H10	0.566	-1.973	-0.417
H11	1.293	-0.781	-1.516
H12	-1.991	0.496	-0.417
H13	-1.323	-0.729	-1.516
H14	-1.402	2.395	0.426
H15	0.036	2.306	1.482
H16	0.000	3.445	0.092
H17	2.775	0.017	0.426
H18	1.979	-1.184	1.482
H19	2.984	-1.723	0.092
H20	-1.373	-2.412	0.426
H21	-2.015	-1.122	1.482
H22	-2.984	-1.723	0.092

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		1.4709	1.4709	1.4709	2.4944	2.4944	2.4944	2.0951	2.1441	2.0951	2.1441	2.0951	2.1441	2.8071	2.7388	3.4465	2.8071	2.7388	3.4465	2.8071	2.7388	3.4465
C2	1.4709		2.4225	2.4225	1.5316	3.1477	3.7531	1.1041	1.1168	3.3409	2.5790	2.4751	2.8682	2.1990	2.1716	2.1802	2.9258	3.5960	4.1046	4.2293	3.9221	4.5567
C3	1.4709	2.4225		2.4225	3.7531	1.5316	3.1477	2.4751	2.8682	1.1041	1.1168	3.3409	2.5790	4.2293	3.9221	4.5567	2.1990	2.1716	2.1802	2.9258	3.5960	4.1046
C4	1.4709	2.4225	2.4225		3.1477	3.7531	1.5316	3.3409	2.5790	2.4751	2.8682	1.1041	1.1168	2.9258	3.5960	4.1046	4.2293	3.9221	4.5567	2.1990	2.1716	2.1802
C5	2.4944	1.5316	3.7531	3.1477		4.2548	4.2548	2.1513	2.1880	4.5755	4.0890	2.7142	3.8604	1.1047	1.1044	1.1057	3.9129	4.4046	5.3110	4.9678	4.0879	4.9642
C6	2.4944	3.1477	1.5316	3.7531	4.2548		4.2548	2.7142	3.8604	2.1513	2.1880	4.5755	4.0890	4.9678	4.0879	4.9642	1.1047	1.1044	1.1057	3.9129	4.4046	5.3110
C7	2.4944	3.7531	3.1477	1.5316	4.2548	4.2548		4.5755	4.0890	2.7142	3.8604	2.1513	2.1880	3.9129	4.4046	5.3110	4.9678	4.0879	4.9642	1.1047	1.1044	1.1057
H8	2.0951	1.1041	2.4751	3.3409	2.1513	2.7142	4.5755		1.7769	3.5546	2.5149	3.5546	3.6920	3.0905	2.4947	2.4836	2.1592	3.3152	3.5947	4.8642	4.7110	5.4713
H9	2.1441	1.1168	2.8682	2.5790	2.1880	3.8604	4.0890	1.7769		3.6920	2.6172	2.5149	2.6172	2.5706	3.1020	2.5164	3.6798	4.4778	4.6656	4.5967	4.4836	4.7039
H10	2.0951	3.3409	1.1041	2.4751	4.5755	2.1513	2.7142	3.5546	3.6920		1.7769	3.5546	2.5149	4.8642	4.7110	5.4713	3.0905	2.4947	2.4836	2.1592	3.3152	3.5947
H11	2.1441	2.5790	1.1168	2.8682	4.0890	2.1880	3.8604	2.5149	2.6172	1.7769		3.6920	2.6172	4.5967	4.4836	4.7039	2.5706	3.1020	2.5164	3.6798	4.4778	4.6656
H12	2.0951	2.4751	3.3409	1.1041	2.7142	4.5755	2.1513	3.5546	2.5149	3.5546	3.6920		1.7769	2.1592	3.3152	3.5947	4.8642	4.7110	5.4713	3.0905	2.4947	2.4836
H13	2.1441	2.8682	2.5790	1.1168	3.8604	4.0890	2.1880	3.6920	2.6172	2.5149	2.6172	1.7769		3.6798	4.4778	4.6656	4.5967	4.4836	4.7039	2.5706	3.1020	2.5164
H14	2.8071	2.1990	4.2293	2.9258	1.1047	4.9678	3.9129	3.0905	2.5706	4.8642	4.5967	2.1592	3.6798		1.7864	1.7837	4.8069	5.0357	6.0253	4.8069	3.7224	4.4234
H15	2.7388	2.1716	3.9221	3.5960	1.1044	4.0879	4.4046	2.4947	3.1020	4.7110	4.4836	3.3152	4.4778	1.7864		1.7971	3.7224	3.9946	5.1817	5.0357	3.9946	5.2230
H16	3.4465	2.1802	4.5567	4.1046	1.1057	4.9642	5.3110	2.4836	2.5164	5.4713	4.7039	3.5947	4.6656	1.7837	1.7971		4.4234	5.2230	5.9675	6.0253	5.1817	5.9675
H17	2.8071	2.9258	2.1990	4.2293	3.9129	1.1047	4.9678	2.1592	3.6798	3.0905	2.5706	4.8642	4.5967	4.8069	3.7224	4.4234		1.7864	1.7837	4.8069	5.0357	6.0253
H18	2.7388	3.5960	2.1716	3.9221	4.4046	1.1044	4.0879	3.3152	4.4778	2.4947	3.1020	4.7110	4.4836	5.0357	3.9946	5.2230	1.7864		1.7971	3.7224	3.9946	5.1817
H19	3.4465	4.1046	2.1802	4.5567	5.3110	1.1057	4.9642	3.5947	4.6656	2.4836	2.5164	5.4713	4.7039	6.0253	5.1817	5.9675	1.7837	1.7971		4.4234	5.2230	5.9675
H20	2.8071	4.2293	2.9258	2.1990	4.9678	3.9129	1.1047	4.8642	4.5967	2.1592	3.6798	3.0905	2.5706	4.8069	5.0357	6.0253	4.8069	3.7224	4.4234		1.7864	1.7837
H21	2.7388	3.9221	3.5960	2.1716	4.0879	4.4046	1.1044	4.7110	4.4836	3.3152	4.4778	2.4947	3.1020	3.7224	3.9946	5.1817	5.0357	3.9946	5.2230	1.7864		1.7971
H22	3.4465	4.5567	4.1046	2.1802	4.9642	5.3110	1.1057	5.4713	4.7039	3.5947	4.6656	2.4836	2.5164	4.4234	5.2230	5.9675	6.0253	5.1817	5.9675	1.7837	1.7971

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.340	N1	C2	H8	108.059
N1	C2	H9	111.164	N1	C3	C6	112.340
N1	C3	H10	108.059	N1	C3	H11	111.164
N1	C4	C7	112.340	N1	C4	H12	108.059
N1	C4	H13	111.164	C2	N1	C3	110.867
C2	N1	C4	110.867	C2	C5	H14	112.034
C2	C5	H15	109.881	C2	C5	H16	110.473
C3	N1	C4	110.867	C3	C6	H17	112.034
C3	C6	H18	109.881	C3	C6	H19	110.473
C4	C7	H20	112.034	C4	C7	H21	109.881
C4	C7	H22	110.473	C5	C2	H8	108.321
C5	C2	H9	110.427	C6	C3	H10	108.321
C6	C3	H11	110.427	C7	C4	H12	108.321
C7	C4	H13	110.427	H8	C2	H9	106.273
H10	C3	H11	106.273	H12	C4	H13	106.273
H14	C5	H15	107.934	H14	C5	H16	107.604
H15	C5	H16	108.814	H17	C6	H18	107.933
H17	C6	H19	107.604	H18	C6	H19	108.814
H20	C7	H21	107.933	H20	C7	H22	107.604
H21	C7	H22	108.814

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)