CCCBDB calculation results Page

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

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-291.993408
Energy at 298.15K	-292.010316
HF Energy	-291.993408
Nuclear repulsion energy	334.524792

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3074	3023	52.87
2	A	3058	3008	0.22
3	A	3018	2968	0.15
4	A	2988	2939	8.81
5	A	2856	2808	205.44
6	A	1496	1472	9.01
7	A	1473	1449	2.82
8	A	1464	1440	0.40
9	A	1393	1370	15.70
10	A	1376	1353	0.01
11	A	1292	1270	2.16
12	A	1145	1126	9.25
13	A	1067	1049	2.48
14	A	1015	998	7.50
15	A	795	782	0.24
16	A	736	724	11.32
17	A	425	418	2.95
18	A	301	296	1.23
19	A	185	182	0.56
20	A	86	85	0.02
21	E	3073	3023	14.97
21	E	3073	3023	14.97
22	E	3061	3010	62.46
22	E	3061	3010	62.46
23	E	3018	2969	25.45
23	E	3018	2969	25.45
24	E	2988	2939	26.97
24	E	2988	2939	26.97
25	E	2843	2796	22.48
25	E	2843	2796	22.48
26	E	1491	1466	3.84
26	E	1491	1466	3.84
27	E	1481	1456	2.51
27	E	1481	1456	2.51
28	E	1464	1440	1.13
28	E	1464	1440	1.13
29	E	1391	1368	19.71
29	E	1391	1368	19.71
30	E	1362	1340	4.76
30	E	1362	1340	4.76
31	E	1298	1277	27.00
31	E	1298	1277	27.00
32	E	1209	1189	22.43
32	E	1209	1189	22.43
33	E	1080	1062	9.11
33	E	1080	1062	9.11
34	E	1071	1053	25.45
34	E	1071	1053	25.45
35	E	915	900	1.20
35	E	915	900	1.20
36	E	784	771	3.88
36	E	784	771	3.88
37	E	464	457	2.73
37	E	464	457	2.73
38	E	304	299	0.29
38	E	304	299	0.29
39	E	215	212	0.03
39	E	215	212	0.03
40	E	88	86	0.22
40	E	88	86	0.22

Unscaled Zero Point Vibrational Energy (zpe) 44220.3 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 43490.7 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 PBEPBEultrafine/6-31G*

A	B	C
0.07632	0.07632	0.04366

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.003
C2	0.337	1.363	-0.437
C3	1.012	-0.973	-0.437
C4	-1.349	-0.390	-0.437
C5	-0.313	2.448	0.426
C6	2.277	-0.953	0.426
C7	-1.964	-1.495	0.426
H8	1.433	1.477	-0.369
H9	0.078	1.519	-1.514
H10	0.563	-1.979	-0.369
H11	1.277	-0.827	-1.514
H12	-1.995	0.502	-0.369
H13	-1.354	-0.692	-1.514
H14	-1.415	2.415	0.381
H15	-0.014	2.327	1.480
H16	0.000	3.450	0.083
H17	2.799	0.018	0.381
H18	2.022	-1.151	1.480
H19	2.988	-1.725	0.083
H20	-1.384	-2.433	0.381
H21	-2.008	-1.176	1.480
H22	-2.988	-1.725	0.083

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		1.4712	1.4712	1.4712	2.5043	2.5043	2.5043	2.0911	2.1478	2.0911	2.1478	2.0911	2.1478	2.8246	2.7562	3.4510	2.8246	2.7562	3.4510	2.8246	2.7562	3.4510
C2	1.4712		2.4314	2.4314	1.5313	3.1421	3.7690	1.1037	1.1182	3.3503	2.6145	2.4870	2.8708	2.2014	2.1745	2.1773	2.9227	3.5828	4.1028	4.2473	3.9519	4.5671
C3	1.4712	2.4314		2.4314	3.7690	1.5313	3.1421	2.4870	2.8708	1.1037	1.1182	3.3503	2.6145	4.2473	3.9519	4.5671	2.2014	2.1745	2.1773	2.9227	3.5828	4.1028
C4	1.4712	2.4314	2.4314		3.1421	3.7690	1.5313	3.3503	2.6145	2.4870	2.8708	1.1037	1.1182	2.9227	3.5828	4.1028	4.2473	3.9519	4.5671	2.2014	2.1745	2.1773
C5	2.5043	1.5313	3.7690	3.1421		4.2752	4.2752	2.1497	2.1858	4.5828	4.1247	2.6930	3.8353	1.1037	1.1026	1.1039	3.9488	4.4182	5.3318	4.9978	4.1376	4.9691
C6	2.5043	3.1421	1.5313	3.7690	4.2752		4.2752	2.6930	3.8353	2.1497	2.1858	4.5828	4.1247	4.9978	4.1376	4.9691	1.1036	1.1026	1.1039	3.9488	4.4182	5.3318
C7	2.5043	3.7690	3.1421	1.5313	4.2752	4.2752		4.5828	4.1247	2.6930	3.8353	2.1497	2.1858	3.9488	4.4182	5.3318	4.9978	4.1376	4.9691	1.1037	1.1026	1.1039
H8	2.0911	1.1037	2.4870	3.3503	2.1497	2.6930	4.5828		1.7740	3.5640	2.5771	3.5640	3.7123	3.0905	2.4970	2.4797	2.1356	3.2674	3.5885	4.8771	4.7218	5.4770
H9	2.1478	1.1182	2.8708	2.6145	2.1858	3.8353	4.1247	1.7740		3.7123	2.6343	2.5771	2.6343	2.5734	3.1022	2.5068	3.6402	4.4579	4.6412	4.6201	4.5358	4.7401
H10	2.0911	3.3503	1.1037	2.4870	4.5828	2.1497	2.6930	3.5640	3.7123		1.7740	3.5640	2.5771	4.8771	4.7218	5.4770	3.0905	2.4970	2.4797	2.1356	3.2674	3.5885
H11	2.1478	2.6145	1.1182	2.8708	4.1247	2.1858	3.8353	2.5771	2.6343	1.7740		3.7124	2.6343	4.6201	4.5358	4.7401	2.5734	3.1022	2.5068	3.6402	4.4579	4.6412
H12	2.0911	2.4870	3.3503	1.1037	2.6930	4.5828	2.1497	3.5640	2.5771	3.5640	3.7124		1.7740	2.1356	3.2674	3.5885	4.8771	4.7218	5.4770	3.0905	2.4970	2.4797
H13	2.1478	2.8708	2.6145	1.1182	3.8353	4.1247	2.1858	3.7123	2.6343	2.5771	2.6343	1.7740		3.6402	4.4579	4.6412	4.6201	4.5358	4.7401	2.5734	3.1022	2.5068
H14	2.8246	2.2014	4.2473	2.9227	1.1037	4.9978	3.9488	3.0905	2.5734	4.8771	4.6201	2.1356	3.6402		1.7824	1.7782	4.8482	5.0734	6.0510	4.8482	3.8017	4.4390
H15	2.7562	2.1745	3.9519	3.5828	1.1026	4.1376	4.4182	2.4970	3.1022	4.7218	4.5358	3.2674	4.4579	1.7824		1.7928	3.8017	4.0303	5.2327	5.0734	4.0303	5.2166
H16	3.4510	2.1773	4.5671	4.1028	1.1039	4.9691	5.3318	2.4797	2.5068	5.4770	4.7401	3.5885	4.6412	1.7782	1.7928		4.4390	5.2166	5.9756	6.0510	5.2327	5.9756
H17	2.8246	2.9227	2.2014	4.2473	3.9488	1.1036	4.9978	2.1356	3.6402	3.0905	2.5734	4.8771	4.6201	4.8482	3.8017	4.4390		1.7824	1.7782	4.8482	5.0734	6.0510
H18	2.7562	3.5828	2.1745	3.9519	4.4182	1.1026	4.1376	3.2674	4.4579	2.4970	3.1022	4.7218	4.5358	5.0734	4.0303	5.2166	1.7824		1.7928	3.8017	4.0303	5.2327
H19	3.4510	4.1028	2.1773	4.5671	5.3318	1.1039	4.9691	3.5885	4.6412	2.4797	2.5068	5.4770	4.7401	6.0510	5.2327	5.9756	1.7782	1.7928		4.4390	5.2166	5.9756
H20	2.8246	4.2473	2.9227	2.2014	4.9978	3.9488	1.1037	4.8771	4.6201	2.1356	3.6402	3.0905	2.5734	4.8482	5.0734	6.0510	4.8482	3.8017	4.4390		1.7824	1.7782
H21	2.7562	3.9519	3.5828	2.1745	4.1376	4.4182	1.1026	4.7218	4.5358	3.2674	4.4579	2.4970	3.1022	3.8017	4.0303	5.2327	5.0734	4.0303	5.2166	1.7824		1.7928
H22	3.4510	4.5671	4.1028	2.1773	4.9691	5.3318	1.1039	5.4770	4.7401	3.5885	4.6412	2.4797	2.5068	4.4390	5.2166	5.9756	6.0510	5.2327	5.9756	1.7782	1.7928

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.022	N1	C2	H8	107.750
N1	C2	H9	111.361	N1	C3	C6	113.022
N1	C3	H10	107.750	N1	C3	H11	111.361
N1	C4	C7	113.022	N1	C4	H12	107.750
N1	C4	H13	111.361	C2	N1	C3	111.455
C2	N1	C4	111.455	C2	C5	H14	112.312
C2	C5	H15	110.232	C2	C5	H16	110.374
C3	N1	C4	111.455	C3	C6	H17	112.312
C3	C6	H18	110.232	C3	C6	H19	110.374
C4	C7	H20	112.312	C4	C7	H21	110.232
C4	C7	H22	110.374	C5	C2	H8	108.238
C5	C2	H9	110.192	C6	C3	H10	108.238
C6	C3	H11	110.192	C7	C4	H12	108.238
C7	C4	H13	110.192	H8	C2	H9	105.950
H10	C3	H11	105.950	H12	C4	H13	105.950
H14	C5	H15	107.785	H14	C5	H16	107.323
H15	C5	H16	108.686	H17	C6	H18	107.785
H17	C6	H19	107.323	H18	C6	H19	108.686
H20	C7	H21	107.785	H20	C7	H22	107.323
H21	C7	H22	108.686

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.324
2	C	-0.165
3	C	-0.165
4	C	-0.165
5	C	-0.482
6	C	-0.482
7	C	-0.482
8	H	0.151
9	H	0.123
10	H	0.151
11	H	0.123
12	H	0.151
13	H	0.123
14	H	0.159
15	H	0.168
16	H	0.153
17	H	0.159
18	H	0.168
19	H	0.153
20	H	0.159
21	H	0.168
22	H	0.153

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	-0.473	0.473
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.938	0.000	0.000
y	0.000	-45.938	0.000
z	0.000	0.000	-48.395

Traceless
	x	y	z
x	1.228	0.000	0.000
y	0.000	1.228	0.000
z	0.000	0.000	-2.457

Polar
3z²-r²	-4.913
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	11.926	0.000	0.000
y	0.000	11.926	0.000
z	0.000	0.000	9.869

<r²> (average value of r²) Å²

<r²>	290.453
(<r²>)^1/2	17.043

All results from a given calculation for C₆H₁₅N (triethylamine)

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

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)