CCCBDB calculation results Page

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

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-288.880595
Energy at 298.15K	-288.897077
HF Energy	-288.880595
Nuclear repulsion energy	329.079077

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3490	3115	2.98
2	A	3479	3105	0.25
3	A	3423	3055	5.71
4	A	3315	2958	0.47
5	A	3270	2918	40.54
6	A	1695	1513	3.74
7	A	1681	1500	1.80
8	A	1663	1484	0.01
9	A	1571	1402	0.89
10	A	1522	1358	2.78
11	A	1397	1247	0.47
12	A	1240	1107	9.58
13	A	1158	1034	3.23
14	A	1091	974	2.91
15	A	875	781	3.31
16	A	760	678	4.15
17	A	436	389	2.96
18	A	304	271	1.23
19	A	173	154	0.87
20	A	81	72	0.00
21	E	3490	3115	1.44
21	E	3490	3115	1.44
22	E	3480	3105	3.61
22	E	3480	3105	3.61
23	E	3424	3056	1.76
23	E	3424	3056	1.76
24	E	3315	2958	1.99
24	E	3315	2958	1.99
25	E	3271	2919	5.80
25	E	3271	2919	5.80
26	E	1692	1510	1.73
26	E	1692	1510	1.73
27	E	1683	1502	2.04
27	E	1683	1502	2.04
28	E	1663	1484	1.03
28	E	1663	1484	1.03
29	E	1573	1403	2.82
29	E	1573	1403	2.82
30	E	1491	1330	29.27
30	E	1491	1330	29.27
31	E	1402	1251	12.73
31	E	1402	1251	12.73
32	E	1303	1163	5.31
32	E	1303	1163	5.31
33	E	1170	1044	0.97
33	E	1170	1044	0.97
34	E	1146	1022	9.11
34	E	1146	1022	9.11
35	E	996	889	0.98
35	E	996	889	0.98
36	E	860	767	3.81
36	E	860	767	3.81
37	E	484	432	2.08
37	E	484	432	2.08
38	E	287	256	0.69
38	E	287	256	0.69
39	E	198	177	0.05
39	E	198	177	0.05
40	E	94	84	0.27
40	E	94	84	0.27

Unscaled Zero Point Vibrational Energy (zpe) 49330.8 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 44022.8 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 B3LYP/STO-3G

A	B	C
0.07400	0.07400	0.04143

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.133
C2	0.367	1.382	-0.405
C3	1.014	-1.009	-0.405
C4	-1.381	-0.374	-0.405
C5	-0.368	2.519	0.367
C6	2.365	-0.941	0.367
C7	-1.997	-1.578	0.367
H8	1.453	1.511	-0.260
H9	0.163	1.473	-1.495
H10	0.582	-2.014	-0.260
H11	1.194	-0.878	-1.495
H12	-2.036	0.503	-0.260
H13	-1.357	-0.595	-1.495
H14	-1.455	2.484	0.202
H15	-0.176	2.428	1.446
H16	0.000	3.498	0.024
H17	2.879	0.018	0.202
H18	2.191	-1.061	1.446
H19	3.030	-1.749	0.024
H20	-1.424	-2.502	0.202
H21	-2.015	-1.367	1.446
H22	-3.030	-1.749	0.024

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		1.5281	1.5281	1.5281	2.5563	2.5563	2.5563	2.1335	2.2017	2.1335	2.2017	2.1335	2.2017	2.8799	2.7659	3.5001	2.8799	2.7659	3.5001	2.8799	2.7659	3.5001
C2	1.5281		2.4772	2.4772	1.5576	3.1603	3.8664	1.1040	1.1130	3.4068	2.6423	2.5621	2.8408	2.2135	2.1940	2.1898	2.9227	3.5673	4.1332	4.3202	4.0809	4.6395
C3	1.5281	2.4772		2.4772	3.8664	1.5576	3.1603	2.5621	2.8408	1.1040	1.1130	3.4068	2.6422	4.3202	4.0809	4.6395	2.2135	2.1940	2.1898	2.9227	3.5673	4.1332
C4	1.5281	2.4772	2.4772		3.1603	3.8664	1.5576	3.4068	2.6422	2.5621	2.8408	1.1040	1.1130	2.9227	3.5673	4.1332	4.3202	4.0809	4.6395	2.2135	2.1940	2.1898
C5	2.5563	1.5576	3.8664	3.1603		4.4092	4.4092	2.1741	2.2007	4.6741	4.1764	2.6902	3.7605	1.0998	1.1000	1.1012	4.1021	4.5313	5.4662	5.1336	4.3561	5.0417
C6	2.5563	3.1603	1.5576	3.8664	4.4092		4.4092	2.6902	3.7605	2.1741	2.2007	4.6741	4.1764	5.1336	4.3561	5.0417	1.0998	1.1000	1.1012	4.1021	4.5313	5.4662
C7	2.5563	3.8664	3.1603	1.5576	4.4092	4.4092		4.6741	4.1764	2.6902	3.7605	2.1741	2.2007	4.1021	4.5313	5.4662	5.1336	4.3561	5.0417	1.0998	1.1000	1.1012
H8	2.1335	1.1040	2.5621	3.4068	2.1741	2.6902	4.6741		1.7863	3.6318	2.7016	3.6318	3.7229	3.1015	2.5317	2.4783	2.1157	3.1740	3.6327	4.9601	4.8192	5.5508
H9	2.2017	1.1130	2.8408	2.6422	2.2007	3.7605	4.1764	1.7863		3.7229	2.5664	2.7016	2.5664	2.5535	3.1111	2.5371	3.5174	4.3800	4.5722	4.6041	4.6321	4.7835
H10	2.1335	3.4068	1.1040	2.5621	4.6741	2.1741	2.6902	3.6318	3.7229		1.7863	3.6318	2.7016	4.9601	4.8192	5.5508	3.1015	2.5317	2.4783	2.1157	3.1740	3.6327
H11	2.2017	2.6423	1.1130	2.8408	4.1764	2.2007	3.7605	2.7016	2.5664	1.7863		3.7229	2.5664	4.6041	4.6321	4.7835	2.5535	3.1111	2.5371	3.5174	4.3800	4.5722
H12	2.1335	2.5621	3.4068	1.1040	2.6902	4.6741	2.1741	3.6318	2.7016	3.6318	3.7229		1.7863	2.1157	3.1740	3.6327	4.9601	4.8192	5.5508	3.1015	2.5317	2.4783
H13	2.2017	2.8408	2.6422	1.1130	3.7605	4.1764	2.2007	3.7229	2.5664	2.7016	2.5664	1.7863		3.5174	4.3800	4.5722	4.6041	4.6321	4.7835	2.5535	3.1111	2.5371
H14	2.8799	2.2135	4.3202	2.9227	1.0998	5.1336	4.1021	3.1015	2.5535	4.9601	4.6041	2.1157	3.5174		1.7850	1.7823	4.9867	5.2359	6.1699	4.9867	4.0859	4.5205
H15	2.7659	2.1940	4.0809	3.5673	1.1000	4.3561	4.5313	2.5317	3.1111	4.8192	4.6321	3.1740	4.3800	1.7850		1.7888	4.0859	4.2168	5.4547	5.2359	4.2168	5.2550
H16	3.5001	2.1898	4.6395	4.1332	1.1012	5.0417	5.4662	2.4783	2.5371	5.5508	4.7835	3.6327	4.5722	1.7823	1.7888		4.5206	5.2550	6.0595	6.1699	5.4547	6.0595
H17	2.8799	2.9227	2.2135	4.3202	4.1021	1.0998	5.1336	2.1157	3.5174	3.1015	2.5535	4.9601	4.6041	4.9867	4.0859	4.5206		1.7850	1.7823	4.9867	5.2359	6.1699
H18	2.7659	3.5673	2.1940	4.0809	4.5313	1.1000	4.3561	3.1740	4.3800	2.5317	3.1111	4.8192	4.6321	5.2359	4.2168	5.2550	1.7850		1.7888	4.0859	4.2168	5.4547
H19	3.5001	4.1332	2.1898	4.6395	5.4662	1.1012	5.0417	3.6327	4.5722	2.4783	2.5371	5.5508	4.7835	6.1699	5.4547	6.0595	1.7823	1.7888		4.5205	5.2550	6.0595
H20	2.8799	4.3202	2.9227	2.2135	5.1336	4.1021	1.0998	4.9601	4.6041	2.1157	3.5174	3.1015	2.5535	4.9867	5.2359	6.1699	4.9867	4.0859	4.5205		1.7850	1.7823
H21	2.7659	4.0809	3.5673	2.1940	4.3561	4.5313	1.1000	4.8192	4.6321	3.1740	4.3800	2.5317	3.1111	4.0859	4.2168	5.4547	5.2359	4.2168	5.2550	1.7850		1.7888
H22	3.5001	4.6395	4.1332	2.1898	5.0417	5.4662	1.1012	5.5508	4.7835	3.6327	4.5722	2.4783	2.5371	4.5205	5.2550	6.0595	6.1699	5.4547	6.0595	1.7823	1.7888

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.877	N1	C2	H8	107.204
N1	C2	H9	111.993	N1	C3	C6	111.877
N1	C3	H10	107.204	N1	C3	H11	111.993
N1	C4	C7	111.877	N1	C4	H12	107.204
N1	C4	H13	111.993	C2	N1	C3	108.304
C2	N1	C4	108.304	C2	C5	H14	111.646
C2	C5	H15	110.093	C2	C5	H16	109.700
C3	N1	C4	108.304	C3	C6	H17	111.646
C3	C6	H18	110.093	C3	C6	H19	109.700
C4	C7	H20	111.646	C4	C7	H21	110.093
C4	C7	H22	109.700	C5	C2	H8	108.333
C5	C2	H9	109.865	C6	C3	H10	108.333
C6	C3	H11	109.865	C7	C4	H12	108.333
C7	C4	H13	109.865	H8	C2	H9	107.364
H10	C3	H11	107.364	H12	C4	H13	107.364
H14	C5	H15	108.475	H14	C5	H16	108.148
H15	C5	H16	108.707	H17	C6	H18	108.475
H17	C6	H19	108.148	H18	C6	H19	108.707
H20	C7	H21	108.475	H20	C7	H22	108.148
H21	C7	H22	108.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.235
2	C	-0.061
3	C	-0.061
4	C	-0.061
5	C	-0.218
6	C	-0.218
7	C	-0.218
8	H	0.075
9	H	0.058
10	H	0.075
11	H	0.058
12	H	0.075
13	H	0.058
14	H	0.071
15	H	0.081
16	H	0.073
17	H	0.071
18	H	0.081
19	H	0.073
20	H	0.071
21	H	0.081
22	H	0.073

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	-1.035	1.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.704	0.000	0.000
y	0.000	-42.704	0.000
z	0.000	0.000	-44.616

Traceless
	x	y	z
x	0.956	0.000	0.000
y	0.000	0.956	0.000
z	0.000	0.000	-1.912

Polar
3z²-r²	-3.824
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	6.309	0.000	0.000
y	0.000	6.309	0.000
z	0.000	0.000	4.793

<r²> (average value of r²) Å²

<r²>	298.477
(<r²>)^1/2	17.276

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)