CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/6-31G**

	hartrees
Energy at 0K	-292.093211
Energy at 298.15K	-292.110336
HF Energy	-292.093211
Nuclear repulsion energy	337.191743

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 HSEh1PBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3016	49.21
2	A	3144	3001	0.03
3	A	3106	2964	0.33
4	A	3067	2927	8.22
5	A	2952	2817	192.26
6	A	1525	1455	10.29
7	A	1500	1432	2.27
8	A	1493	1425	0.63
9	A	1435	1369	15.01
10	A	1406	1342	0.36
11	A	1326	1265	3.40
12	A	1179	1125	11.55
13	A	1097	1047	2.23
14	A	1050	1002	8.24
15	A	817	779	0.00
16	A	765	730	10.92
17	A	438	418	3.22
18	A	306	292	1.12
19	A	189	180	0.67
20	A	89	85	0.02
21	E	3160	3016	14.06
21	E	3160	3016	14.08
22	E	3147	3003	62.30
22	E	3147	3003	62.29
23	E	3107	2965	23.98
23	E	3107	2965	23.97
24	E	3067	2927	26.44
24	E	3067	2927	26.44
25	E	2941	2807	18.14
25	E	2941	2807	18.14
26	E	1519	1449	4.45
26	E	1519	1449	4.45
27	E	1509	1440	2.17
27	E	1509	1440	2.17
28	E	1494	1426	1.30
28	E	1494	1426	1.30
29	E	1430	1364	26.05
29	E	1430	1364	26.05
30	E	1397	1333	2.66
30	E	1397	1333	2.67
31	E	1338	1277	26.24
31	E	1338	1277	26.24
32	E	1252	1195	22.86
32	E	1252	1195	22.86
33	E	1117	1066	20.42
33	E	1117	1066	20.42
34	E	1106	1056	7.67
34	E	1106	1056	7.67
35	E	944	901	0.98
35	E	944	901	0.98
36	E	803	766	3.29
36	E	803	766	3.29
37	E	479	457	2.66
37	E	479	457	2.66
38	E	312	297	0.34
38	E	312	297	0.34
39	E	217	207	0.03
39	E	217	207	0.03
40	E	86	82	0.21
40	E	86	82	0.21

Unscaled Zero Point Vibrational Energy (zpe) 45445.6 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 43368.7 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 HSEh1PBE/6-31G**

A	B	C
0.07753	0.07753	0.04439

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

Geometric Data calculated at HSEh1PBE/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.004
C2	-0.336	1.352	0.436
C3	-1.003	-0.967	0.436
C4	1.339	-0.385	0.436
C5	0.309	2.428	-0.425
C6	-2.257	-0.946	-0.425
C7	1.948	-1.481	-0.425
H8	-1.423	1.467	0.370
H9	-0.078	1.509	1.502
H10	-0.559	-1.966	0.370
H11	-1.268	-0.822	1.502
H12	1.982	0.499	0.370
H13	1.346	-0.687	1.502
H14	1.402	2.394	-0.382
H15	0.012	2.303	-1.470
H16	0.000	3.423	-0.090
H17	-2.774	0.017	-0.382
H18	-2.000	-1.141	-1.470
H19	-2.964	-1.711	-0.090
H20	1.373	-2.411	-0.382
H21	1.988	-1.161	-1.470
H22	2.964	-1.711	-0.090

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		1.4584	1.4584	1.4584	2.4847	2.4847	2.4847	2.0761	2.1275	2.0761	2.1275	2.0761	2.1275	2.8013	2.7339	3.4242	2.8013	2.7339	3.4242	2.8013	2.7339	3.4242
C2	1.4584		2.4128	2.4128	1.5213	3.1166	3.7397	1.0947	1.1081	3.3256	2.5941	2.4707	2.8499	2.1855	2.1577	2.1630	2.8977	3.5518	4.0704	4.2130	3.9180	4.5336
C3	1.4584	2.4128		2.4128	3.7397	1.5213	3.1166	2.4707	2.8499	1.0947	1.1081	3.3256	2.5941	4.2130	3.9180	4.5336	2.1855	2.1577	2.1630	2.8977	3.5518	4.0704
C4	1.4584	2.4128	2.4128		3.1166	3.7397	1.5213	3.3256	2.5941	2.4707	2.8499	1.0947	1.1081	2.8977	3.5518	4.0704	4.2130	3.9180	4.5336	2.1855	2.1577	2.1630
C5	2.4847	1.5213	3.7397	3.1166		4.2390	4.2390	2.1341	2.1695	4.5484	4.0937	2.6745	3.8066	1.0944	1.0934	1.0946	3.9142	4.3773	5.2877	4.9548	4.0981	4.9293
C6	2.4847	3.1166	1.5213	3.7397	4.2390		4.2390	2.6745	3.8066	2.1341	2.1695	4.5484	4.0937	4.9548	4.0981	4.9293	1.0944	1.0934	1.0946	3.9142	4.3773	5.2877
C7	2.4847	3.7397	3.1166	1.5213	4.2390	4.2390		4.5484	4.0937	2.6745	3.8066	2.1341	2.1695	3.9142	4.3773	5.2877	4.9548	4.0981	4.9293	1.0944	1.0934	1.0946
H8	2.0761	1.0947	2.4707	3.3256	2.1341	2.6745	4.5484		1.7580	3.5395	2.5577	3.5395	3.6855	3.0668	2.4783	2.4621	2.1204	3.2438	3.5624	4.8394	4.6829	5.4369
H9	2.1275	1.1081	2.8499	2.5941	2.1695	3.8066	4.0937	1.7580		3.6855	2.6168	2.5577	2.6168	2.5541	3.0771	2.4906	3.6122	4.4214	4.6083	4.5848	4.4977	4.7072
H10	2.0761	3.3256	1.0947	2.4707	4.5484	2.1341	2.6745	3.5395	3.6855		1.7580	3.5395	2.5577	4.8394	4.6829	5.4369	3.0668	2.4783	2.4621	2.1204	3.2438	3.5624
H11	2.1275	2.5941	1.1081	2.8499	4.0937	2.1695	3.8066	2.5577	2.6168	1.7580		3.6855	2.6168	4.5848	4.4977	4.7072	2.5541	3.0771	2.4906	3.6122	4.4214	4.6083
H12	2.0761	2.4707	3.3256	1.0947	2.6745	4.5484	2.1341	3.5395	2.5577	3.5395	3.6855		1.7580	2.1204	3.2438	3.5624	4.8394	4.6829	5.4369	3.0668	2.4783	2.4621
H13	2.1275	2.8499	2.5941	1.1081	3.8066	4.0937	2.1695	3.6855	2.6168	2.5577	2.6168	1.7580		3.6122	4.4214	4.6083	4.5848	4.4977	4.7072	2.5541	3.0771	2.4906
H14	2.8013	2.1855	4.2130	2.8977	1.0944	4.9548	3.9142	3.0668	2.5541	4.8394	4.5848	2.1204	3.6122		1.7675	1.7633	4.8056	5.0255	6.0006	4.8056	3.7642	4.4027
H15	2.7339	2.1577	3.9180	3.5518	1.0934	4.0981	4.3773	2.4783	3.0771	4.6829	4.4977	3.2438	4.4214	1.7675		1.7775	3.7642	3.9884	5.1840	5.0255	3.9884	5.1708
H16	3.4242	2.1630	4.5336	4.0704	1.0946	4.9293	5.2877	2.4621	2.4906	5.4369	4.7072	3.5624	4.6083	1.7633	1.7775		4.4027	5.1708	5.9287	6.0006	5.1840	5.9287
H17	2.8013	2.8977	2.1855	4.2130	3.9142	1.0944	4.9548	2.1204	3.6122	3.0668	2.5541	4.8394	4.5848	4.8056	3.7642	4.4027		1.7675	1.7633	4.8056	5.0255	6.0006
H18	2.7339	3.5518	2.1577	3.9180	4.3773	1.0934	4.0981	3.2438	4.4214	2.4783	3.0771	4.6829	4.4977	5.0255	3.9884	5.1708	1.7675		1.7775	3.7642	3.9884	5.1840
H19	3.4242	4.0704	2.1630	4.5336	5.2877	1.0946	4.9293	3.5624	4.6083	2.4621	2.4906	5.4369	4.7072	6.0006	5.1840	5.9287	1.7633	1.7775		4.4027	5.1708	5.9287
H20	2.8013	4.2130	2.8977	2.1855	4.9548	3.9142	1.0944	4.8394	4.5848	2.1204	3.6122	3.0668	2.5541	4.8056	5.0255	6.0006	4.8056	3.7642	4.4027		1.7675	1.7633
H21	2.7339	3.9180	3.5518	2.1577	4.0981	4.3773	1.0934	4.6829	4.4977	3.2438	4.4214	2.4783	3.0771	3.7642	3.9884	5.1840	5.0255	3.9884	5.1708	1.7675		1.7775
H22	3.4242	4.5336	4.0704	2.1630	4.9293	5.2877	1.0946	5.4369	4.7072	3.5624	4.6083	2.4621	2.4906	4.4027	5.1708	5.9287	6.0006	5.1840	5.9287	1.7633	1.7775

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.979	N1	C2	H8	107.969
N1	C2	H9	111.247	N1	C3	C6	112.979
N1	C3	H10	107.969	N1	C3	H11	111.247
N1	C4	C7	112.979	N1	C4	H12	107.969
N1	C4	H13	111.247	C2	N1	C3	111.626
C2	N1	C4	111.626	C2	C5	H14	112.309
C2	C5	H15	110.148	C2	C5	H16	110.492
C3	N1	C4	111.626	C3	C6	H17	112.309
C3	C6	H18	110.148	C3	C6	H19	110.492
C4	C7	H20	112.309	C4	C7	H21	110.149
C4	C7	H22	110.492	C5	C2	H8	108.224
C5	C2	H9	110.205	C6	C3	H10	108.224
C6	C3	H11	110.205	C7	C4	H12	108.224
C7	C4	H13	110.205	H8	C2	H9	105.896
H10	C3	H11	105.896	H12	C4	H13	105.896
H14	C5	H15	107.779	H14	C5	H16	107.318
H15	C5	H16	108.665	H17	C6	H18	107.779
H17	C6	H19	107.318	H18	C6	H19	108.665
H20	C7	H21	107.779	H20	C7	H22	107.318
H21	C7	H22	108.665

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	N	-0.413
2	C	-0.088
3	C	-0.088
4	C	-0.088
5	C	-0.385
6	C	-0.385
7	C	-0.385
8	H	0.121
9	H	0.098
10	H	0.121
11	H	0.098
12	H	0.121
13	H	0.098
14	H	0.127
15	H	0.141
16	H	0.124
17	H	0.127
18	H	0.141
19	H	0.124
20	H	0.127
21	H	0.141
22	H	0.124

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	0.528	0.528
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.752	0.000	0.000
y	0.000	-45.752	0.000
z	0.000	0.000	-48.156

Traceless
	x	y	z
x	1.202	0.000	0.000
y	0.000	1.202	0.000
z	0.000	0.000	-2.404

Polar
3z²-r²	-4.808
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	11.585	0.000	0.000
y	0.000	11.585	0.000
z	0.000	0.000	9.700

<r²> (average value of r²) Å²

<r²>	286.135
(<r²>)^1/2	16.916

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HSEh1PBE/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: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)