CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G(2df,p)

	hartrees
Energy at 0K	-292.440668
Energy at 298.15K	-292.457721
HF Energy	-292.440668
Nuclear repulsion energy	335.683718

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 B3LYP/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3116	3007	54.27
2	A	3102	2994	0.94
3	A	3074	2966	0.06
4	A	3037	2931	9.37
5	A	2919	2817	186.12
6	A	1516	1463	7.81
7	A	1491	1439	1.92
8	A	1485	1433	0.26
9	A	1421	1372	13.48
10	A	1405	1356	0.80
11	A	1320	1274	2.86
12	A	1172	1131	9.51
13	A	1088	1050	3.31
14	A	1025	989	4.82
15	A	810	781	0.01
16	A	747	721	9.56
17	A	433	418	3.04
18	A	298	287	1.08
19	A	186	179	0.54
20	A	90	87	0.01
21	E	3116	3007	24.13
21	E	3116	3007	24.13
22	E	3106	2997	61.41
22	E	3106	2997	61.42
23	E	3072	2965	20.09
23	E	3072	2965	20.09
24	E	3037	2931	25.18
24	E	3037	2931	25.18
25	E	2908	2806	18.51
25	E	2908	2806	18.50
26	E	1511	1458	2.55
26	E	1511	1458	2.55
27	E	1499	1446	1.43
27	E	1499	1446	1.43
28	E	1484	1433	0.99
28	E	1484	1433	0.99
29	E	1416	1366	19.30
29	E	1416	1366	19.30
30	E	1396	1347	4.05
30	E	1396	1347	4.05
31	E	1327	1281	24.44
31	E	1327	1281	24.44
32	E	1239	1196	21.21
32	E	1239	1196	21.21
33	E	1102	1063	11.68
33	E	1102	1063	11.68
34	E	1087	1049	22.46
34	E	1087	1049	22.47
35	E	928	895	1.15
35	E	928	895	1.15
36	E	800	772	3.27
36	E	800	772	3.27
37	E	472	456	1.92
37	E	472	456	1.92
38	E	310	299	0.32
38	E	310	299	0.32
39	E	213	206	0.02
39	E	213	206	0.02
40	E	83	80	0.17
40	E	83	80	0.17

Unscaled Zero Point Vibrational Energy (zpe) 44972.6 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 43398.6 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 B3LYP/6-31G(2df,p)

A	B	C
0.07662	0.07662	0.04403

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

Geometric Data calculated at B3LYP/6-31G(2df,p)

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.024
C2	-0.329	1.363	0.446
C3	-1.016	-0.967	0.446
C4	1.345	-0.397	0.446
C5	0.307	2.437	-0.439
C6	-2.264	-0.953	-0.439
C7	1.957	-1.484	-0.439
H8	-1.416	1.479	0.396
H9	-0.054	1.534	1.505
H10	-0.573	-1.966	0.396
H11	-1.302	-0.814	1.505
H12	1.989	0.487	0.396
H13	1.355	-0.721	1.505
H14	1.400	2.404	-0.409
H15	-0.004	2.304	-1.480
H16	0.000	3.434	-0.107
H17	-2.782	0.011	-0.409
H18	-1.993	-1.155	-1.480
H19	-2.974	-1.717	-0.107
H20	1.382	-2.415	-0.409
H21	1.997	-1.149	-1.480
H22	2.974	-1.717	-0.107

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		1.4645	1.4645	1.4645	2.4993	2.4993	2.4993	2.0807	2.1326	2.0807	2.1326	2.0807	2.1326	2.8159	2.7512	3.4364	2.8159	2.7512	3.4364	2.8159	2.7512	3.4364
C2	1.4645		2.4295	2.4295	1.5295	3.1447	3.7573	1.0939	1.1077	3.3383	2.6091	2.4785	2.8816	2.1921	2.1672	2.1680	2.9290	3.5802	4.0974	4.2350	3.9279	4.5502
C3	1.4645	2.4295		2.4295	3.7573	1.5295	3.1447	2.4785	2.8816	1.0939	1.1077	3.3383	2.6091	4.2350	3.9279	4.5502	2.1921	2.1672	2.1680	2.9290	3.5802	4.0974
C4	1.4645	2.4295	2.4295		3.1447	3.7573	1.5295	3.3383	2.6091	2.4785	2.8816	1.0939	1.1077	2.9290	3.5802	4.0974	4.2350	3.9279	4.5502	2.1921	2.1672	2.1680
C5	2.4993	1.5295	3.7573	3.1447		4.2537	4.2537	2.1409	2.1735	4.5662	4.1147	2.7069	3.8532	1.0944	1.0938	1.0950	3.9280	4.3899	5.3033	4.9692	4.0979	4.9473
C6	2.4993	3.1447	1.5295	3.7573	4.2537		4.2537	2.7069	3.8532	2.1409	2.1735	4.5662	4.1147	4.9692	4.0979	4.9473	1.0944	1.0938	1.0950	3.9280	4.3899	5.3033
C7	2.4993	3.7573	3.1447	1.5295	4.2537	4.2537		4.5662	4.1147	2.7069	3.8532	2.1409	2.1735	3.9280	4.3899	5.3033	4.9692	4.0979	4.9473	1.0944	1.0938	1.0950
H8	2.0807	1.0939	2.4785	3.3383	2.1409	2.7069	4.5662		1.7574	3.5460	2.5489	3.5460	3.7077	3.0719	2.4887	2.4660	2.1612	3.2843	3.5905	4.8617	4.6976	5.4530
H9	2.1326	1.1077	2.8816	2.6091	2.1735	3.8532	4.1147	1.7574		3.7077	2.6588	2.5489	2.6588	2.5564	3.0825	2.4920	3.6648	4.4609	4.6578	4.6173	4.5066	4.7258
H10	2.0807	3.3383	1.0939	2.4785	4.5662	2.1409	2.7069	3.5460	3.7077		1.7574	3.5460	2.5489	4.8617	4.6976	5.4530	3.0719	2.4887	2.4660	2.1612	3.2843	3.5905
H11	2.1326	2.6091	1.1077	2.8816	4.1147	2.1735	3.8532	2.5489	2.6588	1.7574		3.7077	2.6588	4.6173	4.5066	4.7258	2.5564	3.0825	2.4920	3.6648	4.4609	4.6578
H12	2.0807	2.4785	3.3383	1.0939	2.7069	4.5662	2.1409	3.5460	2.5489	3.5460	3.7077		1.7574	2.1612	3.2843	3.5905	4.8617	4.6976	5.4530	3.0719	2.4887	2.4660
H13	2.1326	2.8816	2.6091	1.1077	3.8532	4.1147	2.1735	3.7077	2.6588	2.5489	2.6588	1.7574		3.6648	4.4609	4.6578	4.6173	4.5066	4.7258	2.5564	3.0825	2.4920
H14	2.8159	2.1921	4.2350	2.9290	1.0944	4.9692	3.9280	3.0719	2.5564	4.8617	4.6173	2.1612	3.6648		1.7682	1.7642	4.8191	5.0328	6.0174	4.8191	3.7583	4.4217
H15	2.7512	2.1672	3.9279	3.5802	1.0938	4.0979	4.3899	2.4887	3.0825	4.6976	4.5066	3.2843	4.4609	1.7682		1.7781	3.7583	3.9900	5.1838	5.0328	3.9900	5.1878
H16	3.4364	2.1680	4.5502	4.0974	1.0950	4.9473	5.3033	2.4660	2.4920	5.4530	4.7258	3.5905	4.6578	1.7642	1.7781		4.4217	5.1878	5.9477	6.0174	5.1838	5.9477
H17	2.8159	2.9290	2.1921	4.2350	3.9280	1.0944	4.9692	2.1612	3.6648	3.0719	2.5564	4.8617	4.6173	4.8191	3.7583	4.4217		1.7682	1.7642	4.8191	5.0328	6.0174
H18	2.7512	3.5802	2.1672	3.9279	4.3899	1.0938	4.0979	3.2843	4.4609	2.4887	3.0825	4.6976	4.5066	5.0328	3.9900	5.1878	1.7682		1.7781	3.7583	3.9900	5.1838
H19	3.4364	4.0974	2.1680	4.5502	5.3033	1.0950	4.9473	3.5905	4.6578	2.4660	2.4920	5.4530	4.7258	6.0174	5.1838	5.9477	1.7642	1.7781		4.4217	5.1878	5.9477
H20	2.8159	4.2350	2.9290	2.1921	4.9692	3.9280	1.0944	4.8617	4.6173	2.1612	3.6648	3.0719	2.5564	4.8191	5.0328	6.0174	4.8191	3.7583	4.4217		1.7682	1.7642
H21	2.7512	3.9279	3.5802	2.1672	4.0979	4.3899	1.0938	4.6976	4.5066	3.2843	4.4609	2.4887	3.0825	3.7583	3.9900	5.1838	5.0328	3.9900	5.1878	1.7682		1.7781
H22	3.4364	4.5502	4.0974	2.1680	4.9473	5.3033	1.0950	5.4530	4.7258	3.5905	4.6578	2.4660	2.4920	4.4217	5.1878	5.9477	6.0174	5.1838	5.9477	1.7642	1.7781

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.163	N1	C2	H8	107.955
N1	C2	H9	111.255	N1	C3	C6	113.163
N1	C3	H10	107.955	N1	C3	H11	111.255
N1	C4	C7	113.163	N1	C4	H12	107.955
N1	C4	H13	111.255	C2	N1	C3	112.082
C2	N1	C4	112.082	C2	C5	H14	112.268
C2	C5	H15	110.304	C2	C5	H16	110.301
C3	N1	C4	112.082	C3	C6	H17	112.268
C3	C6	H18	110.304	C3	C6	H19	110.301
C4	C7	H20	112.268	C4	C7	H21	110.304
C4	C7	H22	110.301	C5	C2	H8	108.240
C5	C2	H9	109.981	C6	C3	H10	108.240
C6	C3	H11	109.981	C7	C4	H12	108.240
C7	C4	H13	109.981	H8	C2	H9	105.920
H10	C3	H11	105.920	H12	C4	H13	105.920
H14	C5	H15	107.815	H14	C5	H16	107.373
H15	C5	H16	108.653	H17	C6	H18	107.815
H17	C6	H19	107.373	H18	C6	H19	108.653
H20	C7	H21	107.815	H20	C7	H22	107.373
H21	C7	H22	108.653

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	-0.059
2	C	-0.117
3	C	-0.117
4	C	-0.117
5	C	-0.381
6	C	-0.381
7	C	-0.381
8	H	0.097
9	H	0.074
10	H	0.097
11	H	0.074
12	H	0.097
13	H	0.074
14	H	0.117
15	H	0.121
16	H	0.108
17	H	0.117
18	H	0.121
19	H	0.108
20	H	0.117
21	H	0.121
22	H	0.108

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	0.461	0.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.197	0.000	0.000
y	0.000	-46.197	0.000
z	0.000	0.000	-48.177

Traceless
	x	y	z
x	0.990	0.000	0.000
y	0.000	0.990	0.000
z	0.000	0.000	-1.980

Polar
3z²-r²	-3.960
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	11.917	0.000	0.000
y	0.000	11.916	0.000
z	0.000	0.000	9.915

<r²> (average value of r²) Å²

<r²>	288.826
(<r²>)^1/2	16.995

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/6-31G(2df,p)

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: B3LYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)