CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/cc-pVTZ

	hartrees
Energy at 0K	-292.099011
Energy at 298.15K	-292.115873
HF Energy	-292.099011
Nuclear repulsion energy	335.359395

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 PBEPBEultrafine/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3046	3025	51.59
2	A	3035	3014	0.46
3	A	3000	2979	0.00
4	A	2970	2950	10.96
5	A	2836	2817	220.71
6	A	1462	1452	11.37
7	A	1438	1428	4.02
8	A	1431	1421	0.45
9	A	1362	1352	16.90
10	A	1352	1343	1.71
11	A	1273	1265	4.71
12	A	1128	1121	10.50
13	A	1051	1043	1.27
14	A	1004	997	9.12
15	A	785	780	0.00
16	A	728	723	11.77
17	A	422	419	2.82
18	A	292	290	1.27
19	A	179	178	0.45
20	A	83	82	0.04
21	E	3046	3025	16.91
21	E	3046	3025	16.91
22	E	3038	3017	55.39
22	E	3038	3017	55.39
23	E	3000	2980	16.55
23	E	3000	2980	16.55
24	E	2970	2949	29.70
24	E	2970	2949	29.69
25	E	2824	2805	24.77
25	E	2824	2805	24.77
26	E	1456	1446	5.25
26	E	1456	1446	5.25
27	E	1446	1436	2.80
27	E	1446	1436	2.80
28	E	1431	1422	1.30
28	E	1431	1422	1.30
29	E	1361	1351	18.06
29	E	1361	1351	18.05
30	E	1342	1332	0.78
30	E	1342	1332	0.78
31	E	1277	1269	21.92
31	E	1277	1269	21.92
32	E	1192	1184	23.62
32	E	1192	1184	23.62
33	E	1066	1058	10.83
33	E	1066	1058	10.83
34	E	1056	1049	24.12
34	E	1056	1049	24.12
35	E	903	897	1.39
35	E	903	897	1.39
36	E	774	769	3.62
36	E	774	769	3.62
37	E	462	459	2.18
37	E	462	459	2.18
38	E	296	294	0.31
38	E	296	294	0.31
39	E	205	204	0.04
39	E	205	204	0.04
40	E	87	87	0.23
40	E	87	87	0.23

Unscaled Zero Point Vibrational Energy (zpe) 43669.6 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 43368.2 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 PBEPBEultrafine/cc-pVTZ

A	B	C
0.07668	0.07668	0.04372

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

Geometric Data calculated at PBEPBEultrafine/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.006
C2	0.342	1.360	-0.428
C3	1.007	-0.976	-0.428
C4	-1.348	-0.384	-0.428
C5	-0.316	2.447	0.418
C6	2.277	-0.950	0.418
C7	-1.962	-1.497	0.418
H8	1.432	1.472	-0.351
H9	0.093	1.509	-1.504
H10	0.559	-1.976	-0.351
H11	1.260	-0.835	-1.504
H12	-1.991	0.504	-0.351
H13	-1.353	-0.674	-1.504
H14	-1.413	2.414	0.361
H15	-0.030	2.336	1.472
H16	0.000	3.442	0.072
H17	2.797	0.016	0.361
H18	2.038	-1.142	1.472
H19	2.981	-1.721	0.072
H20	-1.385	-2.431	0.361
H21	-2.008	-1.194	1.472
H22	-2.981	-1.721	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		1.4675	1.4675	1.4675	2.5017	2.5017	2.5017	2.0842	2.1367	2.0842	2.1367	2.0842	2.1367	2.8197	2.7580	3.4429	2.8197	2.7580	3.4429	2.8197	2.7580	3.4429
C2	1.4675		2.4280	2.4280	1.5268	3.1302	3.7657	1.0991	1.1140	3.3437	2.6110	2.4853	2.8575	2.1937	2.1689	2.1691	2.9082	3.5702	4.0876	4.2388	3.9562	4.5587
C3	1.4675	2.4280		2.4280	3.7657	1.5268	3.1302	2.4853	2.8575	1.0991	1.1140	3.3437	2.6110	4.2388	3.9562	4.5587	2.1937	2.1689	2.1691	2.9082	3.5702	4.0876
C4	1.4675	2.4280	2.4280		3.1302	3.7657	1.5268	3.3437	2.6110	2.4853	2.8575	1.0991	1.1140	2.9082	3.5702	4.0876	4.2388	3.9562	4.5587	2.1937	2.1689	2.1691
C5	2.5017	1.5268	3.7657	3.1302		4.2739	4.2739	2.1440	2.1772	4.5740	4.1172	2.6779	3.8096	1.0989	1.0983	1.0995	3.9502	4.4193	5.3257	4.9939	4.1513	4.9597
C6	2.5017	3.1302	1.5268	3.7657	4.2739		4.2739	2.6779	3.8096	2.1440	2.1772	4.5740	4.1172	4.9939	4.1513	4.9597	1.0989	1.0983	1.0995	3.9502	4.4193	5.3257
C7	2.5017	3.7657	3.1302	1.5268	4.2739	4.2739		4.5740	4.1172	2.6779	3.8096	2.1440	2.1772	3.9502	4.4193	5.3257	4.9939	4.1513	4.9597	1.0989	1.0983	1.0995
H8	2.0842	1.0991	2.4853	3.3437	2.1440	2.6779	4.5740		1.7678	3.5568	2.5847	3.5568	3.7005	3.0800	2.4916	2.4724	2.1186	3.2435	3.5739	4.8650	4.7181	5.4635
H9	2.1367	1.1140	2.8575	2.6110	2.1772	3.8096	4.1172	1.7678		3.7005	2.6188	2.5847	2.6188	2.5617	3.0915	2.4961	3.6082	4.4348	4.6110	4.6022	4.5362	4.7296
H10	2.0842	3.3437	1.0991	2.4853	4.5740	2.1440	2.6779	3.5568	3.7005		1.7678	3.5568	2.5847	4.8650	4.7181	5.4635	3.0800	2.4916	2.4724	2.1186	3.2435	3.5739
H11	2.1367	2.6110	1.1140	2.8575	4.1172	2.1772	3.8096	2.5847	2.6188	1.7678		3.7005	2.6188	4.6022	4.5362	4.7296	2.5617	3.0915	2.4961	3.6082	4.4348	4.6110
H12	2.0842	2.4853	3.3437	1.0991	2.6779	4.5740	2.1440	3.5568	2.5847	3.5568	3.7005		1.7678	2.1186	3.2435	3.5739	4.8650	4.7181	5.4635	3.0800	2.4916	2.4724
H13	2.1367	2.8575	2.6110	1.1140	3.8096	4.1172	2.1772	3.7005	2.6188	2.5847	2.6188	1.7678		3.6082	4.4348	4.6110	4.6022	4.5362	4.7296	2.5617	3.0915	2.4961
H14	2.8197	2.1937	4.2388	2.9082	1.0989	4.9939	3.9502	3.0800	2.5617	4.8650	4.6022	2.1186	3.6082		1.7758	1.7705	4.8450	5.0780	6.0406	4.8450	3.8224	4.4324
H15	2.7580	2.1689	3.9562	3.5702	1.0983	4.1513	4.4193	2.4916	3.0915	4.7181	4.5362	3.2435	4.4348	1.7758		1.7848	3.8224	4.0456	5.2425	5.0780	4.0456	5.2080
H16	3.4429	2.1691	4.5587	4.0876	1.0995	4.9597	5.3257	2.4724	2.4961	5.4635	4.7296	3.5739	4.6110	1.7705	1.7848		4.4324	5.2080	5.9621	6.0406	5.2425	5.9621
H17	2.8197	2.9082	2.1937	4.2388	3.9502	1.0989	4.9939	2.1186	3.6082	3.0800	2.5617	4.8650	4.6022	4.8450	3.8224	4.4324		1.7758	1.7705	4.8450	5.0780	6.0406
H18	2.7580	3.5702	2.1689	3.9562	4.4193	1.0983	4.1513	3.2435	4.4348	2.4916	3.0915	4.7181	4.5362	5.0780	4.0456	5.2080	1.7758		1.7848	3.8224	4.0456	5.2425
H19	3.4429	4.0876	2.1691	4.5587	5.3257	1.0995	4.9597	3.5739	4.6110	2.4724	2.4961	5.4635	4.7296	6.0406	5.2425	5.9621	1.7705	1.7848		4.4324	5.2080	5.9621
H20	2.8197	4.2388	2.9082	2.1937	4.9939	3.9502	1.0989	4.8650	4.6022	2.1186	3.6082	3.0800	2.5617	4.8450	5.0780	6.0406	4.8450	3.8224	4.4324		1.7758	1.7705
H21	2.7580	3.9562	3.5702	2.1689	4.1513	4.4193	1.0983	4.7181	4.5362	3.2435	4.4348	2.4916	3.0915	3.8224	4.0456	5.2425	5.0780	4.0456	5.2080	1.7758		1.7848
H22	3.4429	4.5587	4.0876	2.1691	4.9597	5.3257	1.0995	5.4635	4.7296	3.5739	4.6110	2.4724	2.4961	4.4324	5.2080	5.9621	6.0406	5.2425	5.9621	1.7705	1.7848

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.317	N1	C2	H8	107.732
N1	C2	H9	110.982	N1	C3	C6	113.317
N1	C3	H10	107.732	N1	C3	H11	110.982
N1	C4	C7	113.317	N1	C4	H12	107.732
N1	C4	H13	110.982	C2	N1	C3	111.635
C2	N1	C4	111.635	C2	C5	H14	112.302
C2	C5	H15	110.357	C2	C5	H16	110.305
C3	N1	C4	111.635	C3	C6	H17	112.302
C3	C6	H18	110.357	C3	C6	H19	110.305
C4	C7	H20	112.302	C4	C7	H21	110.357
C4	C7	H22	110.305	C5	C2	H8	108.372
C5	C2	H9	110.085	C6	C3	H10	108.372
C6	C3	H11	110.085	C7	C4	H12	108.372
C7	C4	H13	110.085	H8	C2	H9	106.028
H10	C3	H11	106.028	H12	C4	H13	106.028
H14	C5	H15	107.844	H14	C5	H16	107.293
H15	C5	H16	108.607	H17	C6	H18	107.844
H17	C6	H19	107.293	H18	C6	H19	108.607
H20	C7	H21	107.844	H20	C7	H22	107.293
H21	C7	H22	108.607

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.156
2	C	-0.057
3	C	-0.057
4	C	-0.057
5	C	-0.282
6	C	-0.282
7	C	-0.282
8	H	0.078
9	H	0.043
10	H	0.078
11	H	0.043
12	H	0.078
13	H	0.043
14	H	0.089
15	H	0.094
16	H	0.088
17	H	0.089
18	H	0.094
19	H	0.088
20	H	0.089
21	H	0.094
22	H	0.088

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	-0.427	0.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.058	0.000	0.000
y	0.000	-47.058	0.000
z	0.000	0.000	-49.709

Traceless
	x	y	z
x	1.325	0.000	0.000
y	0.000	1.325	0.000
z	0.000	0.000	-2.651

Polar
3z²-r²	-5.302
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	13.895	0.000	0.000
y	0.000	13.895	-0.000
z	0.000	-0.000	11.885

<r²> (average value of r²) Å²

<r²>	290.322
(<r²>)^1/2	17.039

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBEPBEultrafine/cc-pVTZ

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: PBEPBEultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)