CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVDZ

	hartrees
Energy at 0K	-292.086153
Energy at 298.15K	-292.103301
HF Energy	-292.086153
Nuclear repulsion energy	336.909245

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3032	43.35
2	A	3139	3019	0.11
3	A	3100	2982	0.34
4	A	3057	2940	9.62
5	A	2938	2826	207.12
6	A	1489	1433	12.11
7	A	1460	1404	1.95
8	A	1455	1400	2.50
9	A	1413	1360	14.18
10	A	1378	1326	0.98
11	A	1310	1260	4.83
12	A	1162	1118	12.52
13	A	1085	1043	0.31
14	A	1053	1013	11.55
15	A	814	783	0.02
16	A	765	736	11.62
17	A	439	423	3.33
18	A	303	291	1.05
19	A	192	184	0.39
20	A	92	88	0.02
21	E	3151	3031	12.81
21	E	3151	3031	12.83
22	E	3141	3022	56.53
22	E	3141	3022	56.54
23	E	3101	2983	20.32
23	E	3101	2983	20.31
24	E	3057	2940	27.62
24	E	3057	2940	27.63
25	E	2927	2816	19.04
25	E	2927	2816	19.05
26	E	1481	1425	3.98
26	E	1481	1425	3.98
27	E	1471	1415	2.67
27	E	1471	1415	2.67
28	E	1456	1401	1.64
28	E	1456	1401	1.64
29	E	1408	1355	28.50
29	E	1408	1355	28.50
30	E	1375	1322	2.15
30	E	1375	1322	2.15
31	E	1320	1270	29.37
31	E	1320	1270	29.37
32	E	1243	1195	23.48
32	E	1243	1195	23.47
33	E	1114	1071	18.35
33	E	1114	1071	18.35
34	E	1095	1053	5.37
34	E	1095	1053	5.37
35	E	942	906	1.01
35	E	942	906	1.02
36	E	799	768	3.37
36	E	799	768	3.37
37	E	479	460	2.30
37	E	479	460	2.30
38	E	309	298	0.34
38	E	309	298	0.34
39	E	216	208	0.05
39	E	216	208	0.05
40	E	90	86	0.20
40	E	90	86	0.20

Unscaled Zero Point Vibrational Energy (zpe) 45072.1 cm^-1
Scaled (by 0.9619) Zero Point Vibrational Energy (zpe) 43354.8 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 HSEh1PBE/cc-pVDZ

A	B	C
0.07752	0.07752	0.04436

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

Geometric Data calculated at HSEh1PBE/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.002
C2	-0.335	1.351	0.433
C3	-1.003	-0.966	0.433
C4	1.338	-0.385	0.433
C5	0.313	2.428	-0.423
C6	-2.259	-0.943	-0.423
C7	1.946	-1.485	-0.423
H8	-1.428	1.466	0.365
H9	-0.079	1.507	1.506
H10	-0.555	-1.969	0.365
H11	-1.266	-0.822	1.506
H12	1.983	0.504	0.365
H13	1.344	-0.685	1.506
H14	1.412	2.395	-0.372
H15	0.023	2.304	-1.477
H16	0.000	3.429	-0.087
H17	-2.780	0.025	-0.372
H18	-2.006	-1.132	-1.477
H19	-2.969	-1.714	-0.087
H20	1.368	-2.421	-0.372
H21	1.984	-1.172	-1.477
H22	2.969	-1.714	-0.087

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		1.4572	1.4572	1.4572	2.4845	2.4845	2.4845	2.0782	2.1305	2.0782	2.1305	2.0782	2.1305	2.8057	2.7380	3.4299	2.8057	2.7380	3.4299	2.8057	2.7380	3.4299
C2	1.4572		2.4114	2.4114	1.5200	3.1139	3.7388	1.1007	1.1149	3.3286	2.5962	2.4695	2.8498	2.1888	2.1638	2.1676	2.8957	3.5508	4.0752	4.2162	3.9229	4.5374
C3	1.4572	2.4114		2.4114	3.7388	1.5200	3.1139	2.4695	2.8498	1.1007	1.1149	3.3286	2.5962	4.2162	3.9229	4.5374	2.1888	2.1638	2.1676	2.8957	3.5508	4.0752
C4	1.4572	2.4114	2.4114		3.1139	3.7388	1.5200	3.3286	2.5962	2.4695	2.8498	1.1007	1.1149	2.8957	3.5508	4.0752	4.2162	3.9229	4.5374	2.1888	2.1638	2.1676
C5	2.4845	1.5200	3.7388	3.1139		4.2397	4.2397	2.1391	2.1733	4.5508	4.0953	2.6673	3.8049	1.1011	1.1004	1.1010	3.9168	4.3777	5.2954	4.9622	4.1059	4.9323
C6	2.4845	3.1139	1.5200	3.7388	4.2397		4.2397	2.6673	3.8049	2.1391	2.1733	4.5508	4.0953	4.9622	4.1059	4.9323	1.1011	1.1004	1.1010	3.9168	4.3777	5.2954
C7	2.4845	3.7388	3.1139	1.5200	4.2397	4.2397		4.5508	4.0953	2.6673	3.8049	2.1391	2.1733	3.9168	4.3777	5.2954	4.9622	4.1059	4.9323	1.1011	1.1004	1.1010
H8	2.0782	1.1007	2.4695	3.3286	2.1391	2.6673	4.5508		1.7675	3.5442	2.5613	3.5442	3.6897	3.0779	2.4901	2.4691	2.1092	3.2372	3.5629	4.8442	4.6892	5.4455
H9	2.1305	1.1149	2.8498	2.5962	2.1733	3.8049	4.0953	1.7675		3.6897	2.6135	2.5613	2.6135	2.5576	3.0897	2.4979	3.6089	4.4253	4.6122	4.5878	4.5087	4.7124
H10	2.0782	3.3286	1.1007	2.4695	4.5508	2.1391	2.6673	3.5442	3.6897		1.7675	3.5442	2.5613	4.8442	4.6892	5.4455	3.0779	2.4901	2.4691	2.1092	3.2372	3.5629
H11	2.1305	2.5962	1.1149	2.8498	4.0953	2.1733	3.8049	2.5613	2.6135	1.7675		3.6897	2.6135	4.5878	4.5087	4.7124	2.5576	3.0897	2.4979	3.6089	4.4253	4.6122
H12	2.0782	2.4695	3.3286	1.1007	2.6673	4.5508	2.1391	3.5442	2.5613	3.5442	3.6897		1.7675	2.1092	3.2372	3.5629	4.8442	4.6892	5.4455	3.0779	2.4901	2.4691
H13	2.1305	2.8498	2.5962	1.1149	3.8049	4.0953	2.1733	3.6897	2.6135	2.5613	2.6135	1.7675		3.6089	4.4253	4.6122	4.5878	4.5087	4.7124	2.5576	3.0897	2.4979
H14	2.8057	2.1888	4.2162	2.8957	1.1011	4.9622	3.9168	3.0779	2.5576	4.8442	4.5878	2.1092	3.6089		1.7775	1.7730	4.8161	5.0350	6.0140	4.8161	3.7774	4.4040
H15	2.7380	2.1638	3.9229	3.5508	1.1004	4.1059	4.3777	2.4901	3.0897	4.6892	4.5087	3.2372	4.4253	1.7775		1.7881	3.7774	3.9905	5.1990	5.0350	3.9905	5.1730
H16	3.4299	2.1676	4.5374	4.0752	1.1010	4.9323	5.2954	2.4691	2.4979	5.4455	4.7124	3.5629	4.6122	1.7730	1.7881		4.4040	5.1730	5.9387	6.0140	5.1990	5.9387
H17	2.8057	2.8957	2.1888	4.2162	3.9168	1.1011	4.9622	2.1092	3.6089	3.0779	2.5576	4.8442	4.5878	4.8161	3.7774	4.4040		1.7775	1.7730	4.8161	5.0350	6.0140
H18	2.7380	3.5508	2.1638	3.9229	4.3777	1.1004	4.1059	3.2372	4.4253	2.4901	3.0897	4.6892	4.5087	5.0350	3.9905	5.1730	1.7775		1.7881	3.7774	3.9905	5.1990
H19	3.4299	4.0752	2.1676	4.5374	5.2954	1.1010	4.9323	3.5629	4.6122	2.4691	2.4979	5.4455	4.7124	6.0140	5.1990	5.9387	1.7730	1.7881		4.4040	5.1730	5.9387
H20	2.8057	4.2162	2.8957	2.1888	4.9622	3.9168	1.1011	4.8442	4.5878	2.1092	3.6089	3.0779	2.5576	4.8161	5.0350	6.0140	4.8161	3.7774	4.4040		1.7775	1.7730
H21	2.7380	3.9229	3.5508	2.1638	4.1059	4.3777	1.1004	4.6892	4.5087	3.2372	4.4253	2.4901	3.0897	3.7774	3.9905	5.1990	5.0350	3.9905	5.1730	1.7775		1.7881
H22	3.4299	4.5374	4.0752	2.1676	4.9323	5.2954	1.1010	5.4455	4.7124	3.5629	4.6122	2.4691	2.4979	4.4040	5.1730	5.9387	6.0140	5.1990	5.9387	1.7730	1.7881

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.112	N1	C2	H8	107.863
N1	C2	H9	111.154	N1	C3	C6	113.112
N1	C3	H10	107.863	N1	C3	H11	111.154
N1	C4	C7	113.112	N1	C4	H12	107.863
N1	C4	H13	111.154	C2	N1	C3	111.668
C2	N1	C4	111.668	C2	C5	H14	112.264
C2	C5	H15	110.308	C2	C5	H16	110.567
C3	N1	C4	111.668	C3	C6	H17	112.264
C3	C6	H18	110.308	C3	C6	H19	110.567
C4	C7	H20	112.264	C4	C7	H21	110.308
C4	C7	H22	110.567	C5	C2	H8	108.364
C5	C2	H9	110.190	C6	C3	H10	108.364
C6	C3	H11	110.190	C7	C4	H12	108.364
C7	C4	H13	110.190	H8	C2	H9	105.828
H10	C3	H11	105.827	H12	C4	H13	105.828
H14	C5	H15	107.687	H14	C5	H16	107.243
H15	C5	H16	108.632	H17	C6	H18	107.687
H17	C6	H19	107.243	H18	C6	H19	108.632
H20	C7	H21	107.687	H20	C7	H22	107.243
H21	C7	H22	108.632

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.305
2	C	0.003
3	C	0.003
4	C	0.003
5	C	-0.067
6	C	-0.067
7	C	-0.067
8	H	0.031
9	H	0.010
10	H	0.031
11	H	0.010
12	H	0.031
13	H	0.010
14	H	0.041
15	H	0.047
16	H	0.037
17	H	0.041
18	H	0.047
19	H	0.037
20	H	0.041
21	H	0.047
22	H	0.037

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	0.432	0.432
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.232	0.000	0.000
y	0.000	-46.232	0.000
z	0.000	0.000	-48.750

Traceless
	x	y	z
x	1.259	0.000	0.000
y	0.000	1.259	0.000
z	0.000	0.000	-2.519

Polar
3z²-r²	-5.038
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	12.221	0.000	0.000
y	0.000	12.222	0.000
z	0.000	0.000	10.389

<r²> (average value of r²) Å²

<r²>	286.699
(<r²>)^1/2	16.932

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: HSEh1PBE/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)