CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31+G**

	hartrees
Energy at 0K	-292.077008
Energy at 298.15K	-292.094141
HF Energy	-292.077008
Nuclear repulsion energy	336.940669

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 PBE1PBE/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3014	42.96
2	A	3142	3001	2.84
3	A	3111	2972	3.13
4	A	3065	2928	17.48
5	A	2946	2815	233.94
6	A	1516	1448	14.76
7	A	1501	1434	1.70
8	A	1485	1419	1.19
9	A	1425	1361	19.37
10	A	1400	1337	0.43
11	A	1323	1264	6.83
12	A	1173	1120	14.68
13	A	1093	1045	1.44
14	A	1051	1004	11.86
15	A	816	779	0.42
16	A	765	731	12.06
17	A	442	422	3.29
18	A	306	293	0.92
19	A	189	181	1.19
20	A	93	89	0.25
21	E	3155	3014	24.97
21	E	3155	3014	19.92
22	E	3145	3004	53.32
22	E	3144	3004	53.27
23	E	3110	2971	17.83
23	E	3109	2970	15.63
24	E	3064	2927	29.05
24	E	3064	2927	27.96
25	E	2936	2804	23.76
25	E	2935	2803	24.15
26	E	1510	1442	10.34
26	E	1509	1442	9.54
27	E	1501	1434	2.39
27	E	1492	1425	2.47
28	E	1486	1420	2.34
28	E	1486	1420	2.62
29	E	1424	1360	27.91
29	E	1424	1360	28.40
30	E	1393	1331	0.73
30	E	1393	1330	1.04
31	E	1334	1274	23.65
31	E	1333	1273	24.03
32	E	1247	1191	24.80
32	E	1247	1191	24.89
33	E	1115	1065	21.38
33	E	1115	1065	21.62
34	E	1103	1054	6.61
34	E	1102	1053	7.10
35	E	942	900	1.03
35	E	941	899	1.05
36	E	802	766	3.40
36	E	801	765	3.43
37	E	481	459	2.25
37	E	479	458	2.26
38	E	311	297	0.33
38	E	310	296	0.49
39	E	216	206	0.03
39	E	214	204	0.03
40	E	88	84	0.21
40	E	86	82	0.06

Unscaled Zero Point Vibrational Energy (zpe) 45346.8 cm^-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 43319.8 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 PBE1PBE/6-31+G**

A	B	C
0.07739	0.07739	0.04418

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

Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.004
C2	0.338	1.352	-0.429
C3	1.001	-0.969	-0.429
C4	-1.339	-0.383	-0.429
C5	-0.312	2.435	0.419
C6	2.265	-0.947	0.419
C7	-1.953	-1.488	0.419
H8	1.424	1.467	-0.359
H9	0.083	1.498	-1.498
H10	0.558	-1.967	-0.359
H11	1.256	-0.821	-1.498
H12	-1.982	0.500	-0.359
H13	-1.339	-0.677	-1.498
H14	-1.405	2.402	0.371
H15	-0.018	2.323	1.467
H16	0.000	3.426	0.072
H17	2.783	0.016	0.371
H18	2.021	-1.146	1.467
H19	2.967	-1.713	0.072
H20	-1.378	-2.418	0.371
H21	-2.003	-1.177	1.467
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		1.4589	1.4589	1.4589	2.4899	2.4899	2.4899	2.0763	2.1233	2.0763	2.1233	2.0763	2.1233	2.8073	2.7457	3.4269	2.8073	2.7457	3.4269	2.8073	2.7457	3.4269
C2	1.4589		2.4130	2.4130	1.5218	3.1171	3.7456	1.0945	1.1089	3.3263	2.5897	2.4727	2.8411	2.1871	2.1600	2.1610	2.8988	3.5588	4.0688	4.2184	3.9333	4.5352
C3	1.4589	2.4130		2.4130	3.7456	1.5218	3.1171	2.4727	2.8411	1.0945	1.1089	3.3263	2.5897	4.2184	3.9333	4.5352	2.1871	2.1600	2.1610	2.8988	3.5588	4.0688
C4	1.4589	2.4130	2.4130		3.1171	3.7456	1.5218	3.3263	2.5897	2.4727	2.8411	1.0945	1.1089	2.8988	3.5588	4.0688	4.2184	3.9333	4.5352	2.1871	2.1600	2.1610
C5	2.4899	1.5218	3.7456	3.1171		4.2523	4.2523	2.1346	2.1700	4.5540	4.0912	2.6719	3.7969	1.0946	1.0941	1.0952	3.9288	4.4008	5.2992	4.9691	4.1243	4.9375
C6	2.4899	3.1171	1.5218	3.7456	4.2523		4.2523	2.6719	3.7969	2.1346	2.1700	4.5540	4.0912	4.9691	4.1243	4.9375	1.0946	1.0941	1.0952	3.9288	4.4008	5.2992
C7	2.4899	3.7456	3.1171	1.5218	4.2523	4.2523		4.5540	4.0912	2.6719	3.7969	2.1346	2.1700	3.9288	4.4008	5.2992	4.9691	4.1243	4.9375	1.0946	1.0941	1.0952
H8	2.0763	1.0945	2.4727	3.3263	2.1346	2.6719	4.5540		1.7603	3.5411	2.5616	3.5411	3.6785	3.0681	2.4791	2.4604	2.1177	3.2426	3.5605	4.8452	4.6979	5.4389
H9	2.1233	1.1089	2.8411	2.5897	2.1700	3.7969	4.0912	1.7603		3.6785	2.5992	2.5616	2.5992	2.5549	3.0794	2.4879	3.6032	4.4204	4.5931	4.5791	4.5060	4.6994
H10	2.0763	3.3263	1.0945	2.4727	4.5540	2.1346	2.6719	3.5411	3.6785		1.7603	3.5411	2.5616	4.8452	4.6979	5.4389	3.0681	2.4791	2.4604	2.1177	3.2426	3.5605
H11	2.1233	2.5897	1.1089	2.8411	4.0912	2.1700	3.7969	2.5616	2.5992	1.7603		3.6785	2.5992	4.5791	4.5060	4.6994	2.5549	3.0794	2.4879	3.6032	4.4204	4.5931
H12	2.0763	2.4727	3.3263	1.0945	2.6719	4.5540	2.1346	3.5411	2.5616	3.5411	3.6785		1.7603	2.1177	3.2426	3.5605	4.8452	4.6979	5.4389	3.0681	2.4791	2.4604
H13	2.1233	2.8411	2.5897	1.1089	3.7969	4.0912	2.1700	3.6785	2.5992	2.5616	2.5992	1.7603		3.6032	4.4204	4.5931	4.5791	4.5060	4.6994	2.5549	3.0794	2.4879
H14	2.8073	2.1871	4.2184	2.8988	1.0946	4.9691	3.9288	3.0681	2.5549	4.8452	4.5791	2.1177	3.6032		1.7691	1.7640	4.8205	5.0528	6.0119	4.8205	3.7912	4.4121
H15	2.7457	2.1600	3.9333	3.5588	1.0941	4.1243	4.4008	2.4791	3.0794	4.6979	4.5060	3.2426	4.4204	1.7691		1.7780	3.7912	4.0245	5.2107	5.0528	4.0245	5.1900
H16	3.4269	2.1610	4.5352	4.0688	1.0952	4.9375	5.2992	2.4604	2.4879	5.4389	4.6994	3.5605	4.5931	1.7640	1.7780		4.4121	5.1900	5.9343	6.0119	5.2107	5.9343
H17	2.8073	2.8988	2.1871	4.2184	3.9288	1.0946	4.9691	2.1177	3.6032	3.0681	2.5549	4.8452	4.5791	4.8205	3.7912	4.4121		1.7691	1.7640	4.8205	5.0528	6.0119
H18	2.7457	3.5588	2.1600	3.9333	4.4008	1.0941	4.1243	3.2426	4.4204	2.4791	3.0794	4.6979	4.5060	5.0528	4.0245	5.1900	1.7691		1.7780	3.7912	4.0245	5.2107
H19	3.4269	4.0688	2.1610	4.5352	5.2992	1.0952	4.9375	3.5605	4.5931	2.4604	2.4879	5.4389	4.6994	6.0119	5.2107	5.9343	1.7640	1.7780		4.4121	5.1900	5.9343
H20	2.8073	4.2184	2.8988	2.1871	4.9691	3.9288	1.0946	4.8452	4.5791	2.1177	3.6032	3.0681	2.5549	4.8205	5.0528	6.0119	4.8205	3.7912	4.4121		1.7691	1.7640
H21	2.7457	3.9333	3.5588	2.1600	4.1243	4.4008	1.0941	4.6979	4.5060	3.2426	4.4204	2.4791	3.0794	3.7912	4.0245	5.2107	5.0528	4.0245	5.1900	1.7691		1.7780
H22	3.4269	4.5352	4.0688	2.1610	4.9375	5.2992	1.0952	5.4389	4.6994	3.5605	4.5931	2.4604	2.4879	4.4121	5.1900	5.9343	6.0119	5.2107	5.9343	1.7640	1.7780

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.288	N1	C2	H8	107.960
N1	C2	H9	110.825	N1	C3	C6	113.288
N1	C3	H10	107.960	N1	C3	H11	110.825
N1	C4	C7	113.288	N1	C4	H12	107.960
N1	C4	H13	110.825	C2	N1	C3	111.586
C2	N1	C4	111.586	C2	C5	H14	112.402
C2	C5	H15	110.257	C2	C5	H16	110.263
C3	N1	C4	111.586	C3	C6	H17	112.402
C3	C6	H18	110.257	C3	C6	H19	110.263
C4	C7	H20	112.402	C4	C7	H21	110.257
C4	C7	H22	110.263	C5	C2	H8	108.243
C5	C2	H9	110.164	C6	C3	H10	108.243
C6	C3	H11	110.164	C7	C4	H12	108.243
C7	C4	H13	110.164	H8	C2	H9	106.042
H10	C3	H11	106.042	H12	C4	H13	106.042
H14	C5	H15	107.858	H14	C5	H16	107.327
H15	C5	H16	108.604	H17	C6	H18	107.857
H17	C6	H19	107.327	H18	C6	H19	108.604
H20	C7	H21	107.858	H20	C7	H22	107.327
H21	C7	H22	108.604

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	0.037
2	C	-0.293
3	C	-0.293
4	C	-0.293
5	C	-0.516
6	C	-0.516
7	C	-0.516
8	H	0.147
9	H	0.148
10	H	0.147
11	H	0.148
12	H	0.147
13	H	0.148
14	H	0.156
15	H	0.181
16	H	0.164
17	H	0.156
18	H	0.181
19	H	0.164
20	H	0.156
21	H	0.181
22	H	0.164

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	-0.536	0.536
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.588	0.000	0.000
y	0.000	-46.588	-0.000
z	0.000	-0.000	-49.624

Traceless
	x	y	z
x	1.517	0.000	0.000
y	0.000	1.518	-0.000
z	0.000	-0.000	-3.035

Polar
3z²-r²	-6.070
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	12.805	0.000	0.000
y	0.000	12.804	0.000
z	0.000	0.000	11.340

<r²> (average value of r²) Å²

<r²>	287.579
(<r²>)^1/2	16.958

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBE1PBE/6-31+G**

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: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)