CCCBDB calculation results Page

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

Energy calculated at PBEPBE/Def2TZVPP

	hartrees
Energy at 0K	-292.107848
Energy at 298.15K	-292.124667
HF Energy	-292.107848
Nuclear repulsion energy	335.413174

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 PBEPBE/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3049	3012	50.20
2	A	3038	3001	0.27
3	A	3004	2968	0.00
4	A	2971	2935	10.65
5	A	2839	2805	217.93
6	A	1460	1443	11.91
7	A	1437	1420	4.13
8	A	1431	1413	0.19
9	A	1363	1346	16.10
10	A	1352	1336	1.58
11	A	1274	1258	5.05
12	A	1128	1115	10.83
13	A	1052	1039	1.23
14	A	1006	994	9.31
15	A	786	777	0.00
16	A	730	721	11.39
17	A	422	417	2.57
18	A	296	293	0.32
19	A	179	177	0.58
20	A	83	82	0.02
21	E	3049	3012	15.39
21	E	3049	3012	15.39
22	E	3040	3003	54.89
22	E	3040	3003	54.89
23	E	3005	2968	15.45
23	E	3005	2968	15.45
24	E	2971	2935	29.89
24	E	2971	2935	29.89
25	E	2827	2793	24.95
25	E	2827	2793	24.95
26	E	1454	1437	5.28
26	E	1454	1437	5.28
27	E	1446	1428	3.12
27	E	1446	1428	3.12
28	E	1431	1414	1.15
28	E	1431	1414	1.15
29	E	1361	1345	18.66
29	E	1361	1345	18.66
30	E	1343	1327	0.81
30	E	1343	1327	0.81
31	E	1277	1262	21.60
31	E	1277	1262	21.60
32	E	1193	1179	23.67
32	E	1193	1179	23.67
33	E	1067	1054	12.71
33	E	1067	1054	12.70
34	E	1058	1045	20.93
34	E	1058	1045	20.93
35	E	904	893	1.31
35	E	904	893	1.31
36	E	775	765	3.51
36	E	775	765	3.51
37	E	464	458	2.18
37	E	464	458	2.18
38	E	296	293	0.32
38	E	291	287	1.14
39	E	204	201	0.04
39	E	204	201	0.04
40	E	84	83	0.22
40	E	84	83	0.22

Unscaled Zero Point Vibrational Energy (zpe) 43694.4 cm^-1
Scaled (by 0.9879) Zero Point Vibrational Energy (zpe) 43165.7 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 PBEPBE/Def2TZVPP

A	B	C
0.07670	0.07670	0.04370

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

Geometric Data calculated at PBEPBE/Def2TZVPP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.040
C2	-0.330	1.366	0.453
C3	-1.018	-0.969	0.453
C4	1.348	-0.397	0.453
C5	0.291	2.433	-0.450
C6	-2.252	-0.964	-0.450
C7	1.961	-1.469	-0.450
H8	-1.423	1.476	0.421
H9	-0.034	1.547	1.509
H10	-0.567	-1.970	0.421
H11	-1.323	-0.803	1.509
H12	1.990	0.494	0.421
H13	1.357	-0.744	1.509
H14	1.389	2.388	-0.444
H15	-0.047	2.296	-1.485
H16	0.000	3.438	-0.115
H17	-2.762	0.009	-0.444
H18	-1.965	-1.188	-1.485
H19	-2.978	-1.719	-0.115
H20	1.373	-2.397	-0.444
H21	2.011	-1.107	-1.485
H22	2.978	-1.719	-0.115

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		1.4650	1.4650	1.4650	2.4987	2.4987	2.4987	2.0854	2.1334	2.0854	2.1334	2.0854	2.1334	2.8043	2.7566	3.4418	2.8043	2.7566	3.4418	2.8043	2.7566	3.4418
C2	1.4650		2.4347	2.4347	1.5294	3.1530	3.7554	1.0988	1.1115	3.3453	2.6087	2.4788	2.9008	2.1915	2.1682	2.1736	2.9261	3.5991	4.1051	4.2268	3.9191	4.5590
C3	1.4650	2.4347		2.4347	3.7554	1.5294	3.1530	2.4788	2.9008	1.0988	1.1115	3.3453	2.6087	4.2268	3.9191	4.5590	2.1915	2.1682	2.1736	2.9261	3.5991	4.1051
C4	1.4650	2.4347	2.4347		3.1530	3.7554	1.5294	3.3453	2.6087	2.4788	2.9008	1.0988	1.1115	2.9261	3.5991	4.1051	4.2268	3.9191	4.5590	2.1915	2.1682	2.1736
C5	2.4987	1.5294	3.7554	3.1530		4.2437	4.2437	2.1476	2.1744	4.5697	4.1124	2.7204	3.8813	1.0984	1.0976	1.0992	3.8985	4.3900	5.2949	4.9490	4.0697	4.9564
C6	2.4987	3.1530	1.5294	3.7554	4.2437		4.2437	2.7204	3.8813	2.1476	2.1744	4.5697	4.1124	4.9490	4.0697	4.9564	1.0984	1.0976	1.0992	3.8985	4.3900	5.2949
C7	2.4987	3.7554	3.1530	1.5294	4.2437	4.2437		4.5697	4.1124	2.7204	3.8813	2.1476	2.1744	3.8985	4.3900	5.2949	4.9490	4.0697	4.9564	1.0984	1.0976	1.0992
H8	2.0854	1.0988	2.4788	3.3453	2.1476	2.7204	4.5697		1.7661	3.5513	2.5275	3.5513	3.7203	3.0797	2.4897	2.4823	2.1666	3.3203	3.5936	4.8544	4.7012	5.4646
H9	2.1334	1.1115	2.9008	2.6087	2.1744	3.8813	4.1124	1.7661		3.7203	2.6800	2.5275	2.6800	2.5584	3.0865	2.4931	3.6910	4.4916	4.6872	4.6202	4.4938	4.7301
H10	2.0854	3.3453	1.0988	2.4788	4.5697	2.1476	2.7204	3.5513	3.7203		1.7661	3.5513	2.5275	4.8544	4.7012	5.4646	3.0797	2.4897	2.4823	2.1666	3.3203	3.5936
H11	2.1334	2.6087	1.1115	2.9008	4.1124	2.1744	3.8813	2.5275	2.6800	1.7661		3.7203	2.6800	4.6202	4.4938	4.7301	2.5584	3.0865	2.4931	3.6910	4.4916	4.6872
H12	2.0854	2.4788	3.3453	1.0988	2.7204	4.5697	2.1476	3.5513	2.5275	3.5513	3.7203		1.7661	2.1666	3.3203	3.5936	4.8544	4.7012	5.4646	3.0797	2.4897	2.4823
H13	2.1334	2.9008	2.6087	1.1115	3.8813	4.1124	2.1744	3.7203	2.6800	2.5275	2.6800	1.7661		3.6910	4.4916	4.6872	4.6202	4.4938	4.7301	2.5584	3.0865	2.4931
H14	2.8043	2.1915	4.2268	2.9261	1.0984	4.9490	3.8985	3.0797	2.5584	4.8544	4.6202	2.1666	3.6910		1.7756	1.7723	4.7842	5.0115	6.0033	4.7842	3.6996	4.4157
H15	2.7566	2.1682	3.9191	3.5991	1.0976	4.0697	4.3900	2.4897	3.0865	4.7012	4.4938	3.3203	4.4916	1.7756		1.7849	3.6996	3.9768	5.1562	5.0115	3.9768	5.2097
H16	3.4418	2.1736	4.5590	4.1051	1.0992	4.9564	5.2949	2.4823	2.4931	5.4646	4.7301	3.5936	4.6872	1.7723	1.7849		4.4157	5.2097	5.9552	6.0033	5.1562	5.9552
H17	2.8043	2.9261	2.1915	4.2268	3.8985	1.0984	4.9490	2.1666	3.6910	3.0797	2.5584	4.8544	4.6202	4.7842	3.6996	4.4157		1.7756	1.7723	4.7842	5.0115	6.0033
H18	2.7566	3.5991	2.1682	3.9191	4.3900	1.0976	4.0697	3.3203	4.4916	2.4897	3.0865	4.7012	4.4938	5.0115	3.9768	5.2097	1.7756		1.7849	3.6996	3.9768	5.1562
H19	3.4418	4.1051	2.1736	4.5590	5.2949	1.0992	4.9564	3.5936	4.6872	2.4823	2.4931	5.4646	4.7301	6.0033	5.1562	5.9552	1.7723	1.7849		4.4157	5.2097	5.9552
H20	2.8043	4.2268	2.9261	2.1915	4.9490	3.8985	1.0984	4.8544	4.6202	2.1666	3.6910	3.0797	2.5584	4.7842	5.0115	6.0033	4.7842	3.6996	4.4157		1.7756	1.7723
H21	2.7566	3.9191	3.5991	2.1682	4.0697	4.3900	1.0976	4.7012	4.4938	3.3203	4.4916	2.4897	3.0865	3.6996	3.9768	5.1562	5.0115	3.9768	5.2097	1.7756		1.7849
H22	3.4418	4.5590	4.1051	2.1736	4.9564	5.2949	1.0992	5.4646	4.7301	3.5936	4.6872	2.4823	2.4931	4.4157	5.2097	5.9552	6.0033	5.1562	5.9552	1.7723	1.7849

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.098	N1	C2	H8	108.003
N1	C2	H9	111.048	N1	C3	C6	113.098
N1	C3	H10	108.003	N1	C3	H11	111.048
N1	C4	C7	113.098	N1	C4	H12	108.003
N1	C4	H13	111.048	C2	N1	C3	112.389
C2	N1	C4	112.389	C2	C5	H14	111.980
C2	C5	H15	110.161	C2	C5	H16	110.497
C3	N1	C4	112.389	C3	C6	H17	111.980
C3	C6	H18	110.161	C3	C6	H19	110.497
C4	C7	H20	111.980	C4	C7	H21	110.161
C4	C7	H22	110.497	C5	C2	H8	108.486
C5	C2	H9	109.837	C6	C3	H10	108.486
C6	C3	H11	109.837	C7	C4	H12	108.486
C7	C4	H13	109.837	H8	C2	H9	106.075
H10	C3	H11	106.075	H12	C4	H13	106.075
H14	C5	H15	107.908	H14	C5	H16	107.503
H15	C5	H16	108.676	H17	C6	H18	107.908
H17	C6	H19	107.503	H18	C6	H19	108.676
H20	C7	H21	107.908	H20	C7	H22	107.503
H21	C7	H22	108.676

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	N	-0.154
2	C	-0.027
3	C	-0.027
4	C	-0.027
5	C	-0.244
6	C	-0.244
7	C	-0.244
8	H	0.063
9	H	0.038
10	H	0.063
11	H	0.038
12	H	0.063
13	H	0.038
14	H	0.069
15	H	0.077
16	H	0.073
17	H	0.069
18	H	0.077
19	H	0.073
20	H	0.069
21	H	0.077
22	H	0.073

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.439	0.439
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.108	0.000	0.000
y	0.000	-47.108	0.000
z	0.000	0.000	-49.792

Traceless
	x	y	z
x	1.342	0.000	0.000
y	0.000	1.342	0.000
z	0.000	0.000	-2.684

Polar
3z²-r²	-5.367
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	14.060	0.000	0.000
y	0.000	14.060	-0.000
z	0.000	-0.000	12.049

<r²> (average value of r²) Å²

<r²>	290.369
(<r²>)^1/2	17.040

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBEPBE/Def2TZVPP

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: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)