CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/STO-3G

	hartrees
Energy at 0K	-288.561179
Energy at 298.15K	-288.577807
HF Energy	-288.561179
Nuclear repulsion energy	331.719855

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3547	3129	1.23
2	A	3537	3120	0.06
3	A	3479	3069	4.95
4	A	3366	2969	0.21
5	A	3324	2932	36.48
6	A	1709	1507	4.71
7	A	1693	1493	2.21
8	A	1676	1478	0.00
9	A	1585	1398	2.02
10	A	1543	1361	1.98
11	A	1415	1248	0.66
12	A	1261	1112	11.26
13	A	1177	1038	2.24
14	A	1124	991	4.91
15	A	885	781	3.63
16	A	792	698	4.54
17	A	442	390	3.07
18	A	314	277	1.33
19	A	176	155	0.98
20	A	79	69	0.01
21	E	3547	3129	0.79
21	E	3547	3129	0.79
22	E	3538	3121	2.00
22	E	3538	3121	2.00
23	E	3481	3070	0.96
23	E	3481	3070	0.96
24	E	3367	2970	1.30
24	E	3367	2970	1.30
25	E	3325	2933	5.66
25	E	3325	2933	5.66
26	E	1704	1503	2.22
26	E	1704	1503	2.22
27	E	1695	1495	2.39
27	E	1695	1495	2.39
28	E	1676	1479	0.98
28	E	1676	1479	0.98
29	E	1588	1400	6.04
29	E	1588	1400	6.04
30	E	1513	1334	24.72
30	E	1513	1334	24.73
31	E	1422	1255	13.07
31	E	1422	1255	13.07
32	E	1332	1175	5.66
32	E	1332	1175	5.66
33	E	1191	1051	0.73
33	E	1191	1051	0.73
34	E	1183	1043	9.10
34	E	1183	1043	9.10
35	E	1020	900	1.21
35	E	1020	900	1.21
36	E	870	767	4.13
36	E	870	767	4.13
37	E	496	437	2.35
37	E	496	437	2.35
38	E	290	256	0.75
38	E	290	256	0.75
39	E	205	181	0.06
39	E	205	181	0.06
40	E	96	85	0.30
40	E	96	85	0.30

Unscaled Zero Point Vibrational Energy (zpe) 50098.4 cm^-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 44191.8 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/STO-3G

A	B	C
0.07533	0.07533	0.04212

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

Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.135
C2	0.365	1.368	-0.395
C3	1.002	-1.000	-0.395
C4	-1.367	-0.368	-0.395
C5	-0.374	2.498	0.358
C6	2.350	-0.925	0.358
C7	-1.976	-1.572	0.358
H8	1.447	1.499	-0.241
H9	0.175	1.454	-1.485
H10	0.575	-2.002	-0.241
H11	1.172	-0.879	-1.485
H12	-2.021	0.503	-0.241
H13	-1.347	-0.576	-1.485
H14	-1.455	2.467	0.178
H15	-0.199	2.409	1.437
H16	0.000	3.473	0.020
H17	2.864	0.027	0.178
H18	2.186	-1.032	1.437
H19	3.008	-1.737	0.020
H20	-1.409	-2.493	0.178
H21	-1.987	-1.377	1.437
H22	-3.008	-1.737	0.020

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		1.5112	1.5112	1.5112	2.5353	2.5353	2.5353	2.1167	2.1840	2.1167	2.1840	2.1167	2.1840	2.8641	2.7455	3.4750	2.8641	2.7455	3.4750	2.8641	2.7455	3.4750
C2	1.5112		2.4515	2.4515	1.5454	3.1248	3.8327	1.1009	1.1099	3.3800	2.6240	2.5423	2.8098	2.2016	2.1810	2.1767	2.8933	3.5258	4.0980	4.2871	4.0515	4.6022
C3	1.5112	2.4515		2.4515	3.8327	1.5454	3.1248	2.5423	2.8098	1.1009	1.1099	3.3800	2.6240	4.2871	4.0515	4.6022	2.2016	2.1810	2.1767	2.8933	3.5258	4.0980
C4	1.5112	2.4515	2.4515		3.1248	3.8327	1.5454	3.3800	2.6240	2.5423	2.8098	1.1009	1.1099	2.8933	3.5258	4.0980	4.2871	4.0515	4.6022	2.2016	2.1810	2.1767
C5	2.5353	1.5454	3.8327	3.1248		4.3742	4.3742	2.1609	2.1873	4.6376	4.1453	2.6551	3.7133	1.0966	1.0968	1.0978	4.0765	4.4918	5.4292	5.1003	4.3332	4.9981
C6	2.5353	3.1248	1.5454	3.8327	4.3742		4.3742	2.6551	3.7133	2.1609	2.1873	4.6376	4.1453	5.1004	4.3332	4.9981	1.0966	1.0968	1.0978	4.0765	4.4918	5.4292
C7	2.5353	3.8327	3.1248	1.5454	4.3742	4.3742		4.6376	4.1453	2.6551	3.7133	2.1609	2.1873	4.0765	4.4918	5.4293	5.1004	4.3332	4.9981	1.0966	1.0968	1.0978
H8	2.1167	1.1009	2.5423	3.3800	2.1609	2.6551	4.6376		1.7799	3.6081	2.6973	3.6081	3.6956	3.0874	2.5198	2.4614	2.0856	3.1253	3.6017	4.9260	4.7824	5.5116
H9	2.1840	1.1099	2.8098	2.6240	2.1873	3.7133	4.1453	1.7799		3.6956	2.5372	2.6973	2.5372	2.5388	3.0963	2.5238	3.4689	4.3318	4.5246	4.5670	4.6069	4.7513
H10	2.1167	3.3800	1.1009	2.5423	4.6376	2.1609	2.6551	3.6081	3.6956		1.7799	3.6081	2.6973	4.9260	4.7824	5.5116	3.0874	2.5198	2.4614	2.0856	3.1253	3.6017
H11	2.1840	2.6240	1.1099	2.8098	4.1453	2.1873	3.7133	2.6973	2.5372	1.7799		3.6956	2.5372	4.5670	4.6069	4.7513	2.5388	3.0963	2.5238	3.4689	4.3318	4.5246
H12	2.1167	2.5423	3.3800	1.1009	2.6551	4.6376	2.1609	3.6081	2.6973	3.6081	3.6956		1.7799	2.0856	3.1253	3.6017	4.9260	4.7824	5.5116	3.0874	2.5198	2.4614
H13	2.1840	2.8098	2.6240	1.1099	3.7133	4.1453	2.1873	3.6956	2.5372	2.6973	2.5372	1.7799		3.4689	4.3318	4.5246	4.5670	4.6069	4.7513	2.5388	3.0963	2.5238
H14	2.8641	2.2016	4.2871	2.8933	1.0966	5.1004	4.0765	3.0874	2.5388	4.9260	4.5670	2.0856	3.4689		1.7795	1.7763	4.9602	5.2040	6.1325	4.9602	4.0789	4.4835
H15	2.7455	2.1810	4.0515	3.5258	1.0968	4.3332	4.4918	2.5198	3.0963	4.7824	4.6069	3.1253	4.3318	1.7795		1.7831	4.0789	4.1867	5.4290	5.2040	4.1867	5.2042
H16	3.4750	2.1767	4.6022	4.0980	1.0978	4.9981	5.4293	2.4614	2.5238	5.5116	4.7513	3.6017	4.5246	1.7763	1.7831		4.4835	5.2042	6.0155	6.1325	5.4290	6.0155
H17	2.8641	2.8933	2.2016	4.2871	4.0765	1.0966	5.1004	2.0856	3.4689	3.0874	2.5388	4.9260	4.5670	4.9602	4.0789	4.4835		1.7795	1.7763	4.9602	5.2040	6.1325
H18	2.7455	3.5258	2.1810	4.0515	4.4918	1.0968	4.3332	3.1253	4.3318	2.5198	3.0963	4.7824	4.6069	5.2040	4.1867	5.2042	1.7795		1.7831	4.0789	4.1867	5.4290
H19	3.4750	4.0980	2.1767	4.6022	5.4292	1.0978	4.9981	3.6017	4.5246	2.4614	2.5238	5.5116	4.7513	6.1325	5.4290	6.0155	1.7763	1.7831		4.4835	5.2042	6.0155
H20	2.8641	4.2871	2.8933	2.2016	5.1003	4.0765	1.0966	4.9260	4.5670	2.0856	3.4689	3.0874	2.5388	4.9602	5.2040	6.1325	4.9602	4.0789	4.4835		1.7795	1.7763
H21	2.7455	4.0515	3.5258	2.1810	4.3332	4.4918	1.0968	4.7824	4.6069	3.1253	4.3318	2.5198	3.0963	4.0789	4.1867	5.4290	5.2040	4.1867	5.2042	1.7795		1.7831
H22	3.4750	4.6022	4.0980	2.1767	4.9981	5.4292	1.0978	5.5116	4.7513	3.6017	4.5246	2.4614	2.5238	4.4835	5.2042	6.0155	6.1325	5.4290	6.0155	1.7763	1.7831

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.073	N1	C2	H8	107.214
N1	C2	H9	111.949	N1	C3	C6	112.073
N1	C3	H10	107.214	N1	C3	H11	111.949
N1	C4	C7	112.073	N1	C4	H12	107.214
N1	C4	H13	111.949	C2	N1	C3	108.403
C2	N1	C4	108.403	C2	C5	H14	111.750
C2	C5	H15	110.102	C2	C5	H16	109.708
C3	N1	C4	108.403	C3	C6	H17	111.750
C3	C6	H18	110.102	C3	C6	H19	109.708
C4	C7	H20	111.750	C4	C7	H21	110.102
C4	C7	H22	109.708	C5	C2	H8	108.314
C5	C2	H9	109.834	C6	C3	H10	108.314
C6	C3	H11	109.834	C7	C4	H12	108.314
C7	C4	H13	109.834	H8	C2	H9	107.240
H10	C3	H11	107.240	H12	C4	H13	107.240
H14	C5	H15	108.441	H14	C5	H16	108.085
H15	C5	H16	108.678	H17	C6	H18	108.441
H17	C6	H19	108.085	H18	C6	H19	108.678
H20	C7	H21	108.441	H20	C7	H22	108.085
H21	C7	H22	108.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.234
2	C	-0.071
3	C	-0.071
4	C	-0.071
5	C	-0.234
6	C	-0.234
7	C	-0.234
8	H	0.080
9	H	0.063
10	H	0.080
11	H	0.063
12	H	0.080
13	H	0.063
14	H	0.076
15	H	0.086
16	H	0.078
17	H	0.076
18	H	0.086
19	H	0.078
20	H	0.076
21	H	0.086
22	H	0.078

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	-1.031	1.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.579	0.000	0.000
y	0.000	-42.579	0.000
z	0.000	0.000	-44.470

Traceless
	x	y	z
x	0.945	0.000	0.000
y	0.000	0.945	0.000
z	0.000	0.000	-1.891

Polar
3z²-r²	-3.781
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	6.038	0.000	0.000
y	0.000	6.038	0.000
z	0.000	0.000	4.657

<r²> (average value of r²) Å²

<r²>	293.937
(<r²>)^1/2	17.145

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBE1PBE/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)