CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-292.050326
Energy at 298.15K	-292.067511
HF Energy	-292.050326
Nuclear repulsion energy	337.096081

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/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3016	49.42
2	A	3148	3001	0.40
3	A	3115	2969	0.25
4	A	3075	2931	7.78
5	A	2962	2823	190.73
6	A	1542	1470	11.00
7	A	1518	1447	1.92
8	A	1512	1441	0.73
9	A	1448	1380	15.59
10	A	1422	1355	0.21
11	A	1336	1274	3.17
12	A	1187	1131	11.38
13	A	1106	1054	2.57
14	A	1056	1006	8.03
15	A	821	783	0.01
16	A	769	733	10.89
17	A	439	418	3.34
18	A	310	295	1.16
19	A	191	182	0.71
20	A	92	88	0.01
21	E	3164	3016	17.08
21	E	3164	3016	17.08
22	E	3152	3004	61.96
22	E	3152	3004	61.96
23	E	3115	2969	22.23
23	E	3115	2969	22.23
24	E	3075	2930	25.60
24	E	3075	2930	25.60
25	E	2951	2812	17.26
25	E	2951	2812	17.26
26	E	1537	1465	5.35
26	E	1537	1465	5.35
27	E	1527	1456	1.86
27	E	1527	1456	1.86
28	E	1512	1441	1.68
28	E	1512	1441	1.68
29	E	1444	1376	26.04
29	E	1444	1376	26.03
30	E	1411	1345	3.89
30	E	1411	1345	3.89
31	E	1349	1285	26.15
31	E	1349	1285	26.15
32	E	1260	1201	22.93
32	E	1260	1201	22.93
33	E	1124	1071	19.56
33	E	1124	1071	19.56
34	E	1114	1062	9.18
34	E	1114	1062	9.18
35	E	949	905	0.91
35	E	949	905	0.91
36	E	808	770	3.55
36	E	808	770	3.55
37	E	479	457	2.65
37	E	479	457	2.65
38	E	315	300	0.35
38	E	315	300	0.35
39	E	219	209	0.03
39	E	219	209	0.03
40	E	87	83	0.22
40	E	87	83	0.22

Unscaled Zero Point Vibrational Energy (zpe) 45697.0 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 43553.8 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/6-31G**

A	B	C
0.07745	0.07745	0.04443

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

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

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.008
C2	-0.333	1.353	0.439
C3	-1.005	-0.964	0.439
C4	1.338	-0.388	0.439
C5	0.305	2.427	-0.430
C6	-2.254	-0.950	-0.430
C7	1.950	-1.478	-0.430
H8	-1.420	1.467	0.382
H9	-0.066	1.511	1.503
H10	-0.560	-1.964	0.382
H11	-1.276	-0.812	1.503
H12	1.981	0.497	0.382
H13	1.342	-0.699	1.503
H14	1.399	2.392	-0.398
H15	-0.004	2.301	-1.472
H16	0.000	3.424	-0.092
H17	-2.771	0.016	-0.398
H18	-1.991	-1.154	-1.472
H19	-2.965	-1.712	-0.092
H20	1.372	-2.408	-0.398
H21	1.995	-1.147	-1.472
H22	2.965	-1.712	-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		1.4582	1.4582	1.4582	2.4850	2.4850	2.4850	2.0761	2.1274	2.0761	2.1274	2.0761	2.1274	2.8004	2.7357	3.4253	2.8004	2.7357	3.4253	2.8004	2.7357	3.4253
C2	1.4582		2.4125	2.4125	1.5219	3.1220	3.7381	1.0951	1.1086	3.3246	2.5902	2.4676	2.8540	2.1865	2.1587	2.1641	2.9037	3.5615	4.0746	4.2124	3.9137	4.5332
C3	1.4582	2.4125		2.4125	3.7381	1.5219	3.1220	2.4676	2.8540	1.0951	1.1086	3.3246	2.5902	4.2124	3.9137	4.5332	2.1865	2.1587	2.1641	2.9037	3.5615	4.0746
C4	1.4582	2.4125	2.4125		3.1220	3.7381	1.5219	3.3246	2.5902	2.4676	2.8540	1.0951	1.1086	2.9037	3.5615	4.0746	4.2124	3.9137	4.5332	2.1865	2.1587	2.1641
C5	2.4850	1.5219	3.7381	3.1220		4.2369	4.2369	2.1346	2.1706	4.5483	4.0903	2.6823	3.8189	1.0954	1.0945	1.0958	3.9082	4.3796	5.2857	4.9510	4.0885	4.9319
C6	2.4850	3.1220	1.5219	3.7381	4.2369		4.2369	2.6823	3.8189	2.1346	2.1706	4.5483	4.0903	4.9510	4.0885	4.9319	1.0954	1.0945	1.0958	3.9082	4.3796	5.2857
C7	2.4850	3.7381	3.1220	1.5219	4.2369	4.2369		4.5483	4.0903	2.6823	3.8189	2.1346	2.1706	3.9082	4.3796	5.2857	4.9510	4.0885	4.9319	1.0954	1.0945	1.0958
H8	2.0761	1.0951	2.4676	3.3246	2.1346	2.6823	4.5483		1.7593	3.5371	2.5446	3.5371	3.6850	3.0681	2.4774	2.4638	2.1303	3.2609	3.5662	4.8392	4.6834	5.4374
H9	2.1274	1.1086	2.8540	2.5902	2.1706	3.8189	4.0903	1.7593		3.6850	2.6204	2.5446	2.6204	2.5565	3.0788	2.4910	3.6292	4.4344	4.6198	4.5869	4.4904	4.7031
H10	2.0761	3.3246	1.0951	2.4676	4.5483	2.1346	2.6823	3.5371	3.6850		1.7593	3.5371	2.5446	4.8392	4.6834	5.4374	3.0681	2.4774	2.4638	2.1303	3.2609	3.5662
H11	2.1274	2.5902	1.1086	2.8540	4.0903	2.1706	3.8189	2.5446	2.6204	1.7593		3.6850	2.6204	4.5869	4.4904	4.7031	2.5565	3.0788	2.4910	3.6292	4.4344	4.6198
H12	2.0761	2.4676	3.3246	1.0951	2.6823	4.5483	2.1346	3.5371	2.5446	3.5371	3.6850		1.7593	2.1303	3.2609	3.5662	4.8392	4.6834	5.4374	3.0681	2.4774	2.4638
H13	2.1274	2.8540	2.5902	1.1086	3.8189	4.0903	2.1706	3.6850	2.6204	2.5446	2.6204	1.7593		3.6292	4.4344	4.6198	4.5869	4.4904	4.7031	2.5565	3.0788	2.4910
H14	2.8004	2.1865	4.2124	2.9037	1.0954	4.9510	3.9082	3.0681	2.5565	4.8392	4.5869	2.1303	3.6292		1.7693	1.7656	4.7992	5.0215	5.9984	4.7992	3.7454	4.4029
H15	2.7357	2.1587	3.9137	3.5615	1.0945	4.0885	4.3796	2.4774	3.0788	4.6834	4.4904	3.2609	4.4344	1.7693		1.7794	3.7454	3.9854	5.1746	5.0215	3.9854	5.1794
H16	3.4253	2.1641	4.5332	4.0746	1.0958	4.9319	5.2857	2.4638	2.4910	5.4374	4.7031	3.5662	4.6198	1.7656	1.7794		4.4029	5.1794	5.9304	5.9984	5.1746	5.9304
H17	2.8004	2.9037	2.1865	4.2124	3.9082	1.0954	4.9510	2.1303	3.6292	3.0681	2.5565	4.8392	4.5869	4.7992	3.7454	4.4029		1.7693	1.7656	4.7992	5.0215	5.9984
H18	2.7357	3.5615	2.1587	3.9137	4.3796	1.0945	4.0885	3.2609	4.4344	2.4774	3.0788	4.6834	4.4904	5.0215	3.9854	5.1794	1.7693		1.7794	3.7454	3.9854	5.1746
H19	3.4253	4.0746	2.1641	4.5332	5.2857	1.0958	4.9319	3.5662	4.6198	2.4638	2.4910	5.4374	4.7031	5.9984	5.1746	5.9304	1.7656	1.7794		4.4029	5.1794	5.9304
H20	2.8004	4.2124	2.9037	2.1865	4.9510	3.9082	1.0954	4.8392	4.5869	2.1303	3.6292	3.0681	2.5565	4.7992	5.0215	5.9984	4.7992	3.7454	4.4029		1.7693	1.7656
H21	2.7357	3.9137	3.5615	2.1587	4.0885	4.3796	1.0945	4.6834	4.4904	3.2609	4.4344	2.4774	3.0788	3.7454	3.9854	5.1746	5.0215	3.9854	5.1794	1.7693		1.7794
H22	3.4253	4.5332	4.0746	2.1641	4.9319	5.2857	1.0958	5.4374	4.7031	3.5662	4.6198	2.4638	2.4910	4.4029	5.1794	5.9304	5.9984	5.1746	5.9304	1.7656	1.7794

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.976	N1	C2	H8	107.957
N1	C2	H9	111.224	N1	C3	C6	112.976
N1	C3	H10	107.957	N1	C3	H11	111.224
N1	C4	C7	112.976	N1	C4	H12	107.957
N1	C4	H13	111.224	C2	N1	C3	111.631
C2	N1	C4	111.631	C2	C5	H14	112.293
C2	C5	H15	110.123	C2	C5	H16	110.467
C3	N1	C4	111.631	C3	C6	H17	112.293
C3	C6	H18	110.123	C3	C6	H19	110.467
C4	C7	H20	112.293	C4	C7	H21	110.123
C4	C7	H22	110.467	C5	C2	H8	108.194
C5	C2	H9	110.225	C6	C3	H10	108.194
C6	C3	H11	110.225	C7	C4	H12	108.194
C7	C4	H13	110.224	H8	C2	H9	105.946
H10	C3	H11	105.946	H12	C4	H13	105.946
H14	C5	H15	107.792	H14	C5	H16	107.372
H15	C5	H16	108.667	H17	C6	H18	107.792
H17	C6	H19	107.372	H18	C6	H19	108.667
H20	C7	H21	107.792	H20	C7	H22	107.372
H21	C7	H22	108.667

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.384
2	C	-0.184
3	C	-0.184
4	C	-0.184
5	C	-0.517
6	C	-0.517
7	C	-0.517
8	H	0.168
9	H	0.141
10	H	0.168
11	H	0.141
12	H	0.168
13	H	0.141
14	H	0.171
15	H	0.183
16	H	0.167
17	H	0.171
18	H	0.183
19	H	0.167
20	H	0.171
21	H	0.183
22	H	0.167

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	0.551	0.551
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.768	0.000	0.000
y	0.000	-45.768	0.000
z	0.000	0.000	-48.151

Traceless
	x	y	z
x	1.191	0.000	0.000
y	0.000	1.191	0.000
z	0.000	0.000	-2.382

Polar
3z²-r²	-4.765
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	11.367	-0.000	0.000
y	-0.000	11.367	0.000
z	0.000	0.000	9.551

<r²> (average value of r²) Å²

<r²>	286.189
(<r²>)^1/2	16.917

All results from a given calculation for C₆H₁₅N (triethylamine)

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

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/6-31G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)