CCCBDB calculation results Page

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

Energy calculated at G3B3

	hartrees
Energy at 0K	-292.110244
Energy at 298.15K	-292.099590
HF Energy	-292.416127
Nuclear repulsion energy	335.261989

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*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3005	61.52
2	A	3113	2990	2.34
3	A	3091	2969	0.12
4	A	3051	2930	8.21
5	A	2936	2819	203.98
6	A	1546	1484	7.20
7	A	1522	1462	1.52
8	A	1517	1456	0.93
9	A	1446	1389	13.92
10	A	1429	1372	0.13
11	A	1336	1283	2.70
12	A	1185	1138	9.40
13	A	1102	1058	3.70
14	A	1031	990	4.85
15	A	820	787	0.05
16	A	753	723	11.60
17	A	437	420	3.35
18	A	303	291	1.16
19	A	194	186	0.67
20	A	94	91	0.01
21	E	3130	3006	30.28
21	E	3130	3006	30.27
22	E	3117	2994	67.84
22	E	3117	2994	67.85
23	E	3089	2966	20.40
23	E	3089	2966	20.39
24	E	3051	2930	28.37
24	E	3051	2930	28.37
25	E	2924	2808	18.56
25	E	2924	2808	18.57
26	E	1541	1480	2.79
26	E	1541	1480	2.79
27	E	1530	1469	1.31
27	E	1530	1469	1.31
28	E	1516	1456	1.65
28	E	1516	1456	1.65
29	E	1443	1386	18.31
29	E	1443	1386	18.31
30	E	1415	1359	9.23
30	E	1415	1359	9.23
31	E	1344	1290	24.88
31	E	1344	1290	24.88
32	E	1250	1200	20.72
32	E	1250	1200	20.72
33	E	1114	1069	7.84
33	E	1114	1069	7.83
34	E	1094	1050	28.31
34	E	1094	1050	28.31
35	E	936	899	1.31
35	E	936	899	1.32
36	E	809	777	3.62
36	E	809	777	3.62
37	E	476	457	2.25
37	E	476	457	2.25
38	E	315	302	0.33
38	E	315	302	0.33
39	E	220	211	0.04
39	E	220	211	0.04
40	E	86	83	0.19
40	E	86	83	0.19

Unscaled Zero Point Vibrational Energy (zpe) 45413.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 43610.7 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 B3LYP/6-31G*

A	B	C
0.07644	0.07644	0.04392

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.019
C2	-0.331	1.365	0.447
C3	-1.017	-0.969	0.447
C4	1.348	-0.396	0.447
C5	0.302	2.440	-0.439
C6	-2.265	-0.958	-0.439
C7	1.962	-1.482	-0.439
H8	-1.419	1.479	0.398
H9	-0.053	1.533	1.507
H10	-0.572	-1.968	0.398
H11	-1.301	-0.812	1.507
H12	1.990	0.489	0.398
H13	1.354	-0.721	1.507
H14	1.397	2.404	-0.417
H15	-0.017	2.311	-1.478
H16	0.000	3.439	-0.101
H17	-2.781	0.008	-0.417
H18	-1.993	-1.170	-1.478
H19	-2.978	-1.719	-0.101
H20	1.384	-2.412	-0.417
H21	2.010	-1.141	-1.478
H22	2.978	-1.719	-0.101

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		1.4682	1.4682	1.4682	2.5014	2.5014	2.5014	2.0840	2.1364	2.0840	2.1364	2.0840	2.1364	2.8148	2.7540	3.4409	2.8148	2.7540	3.4409	2.8148	2.7540	3.4409
C2	1.4682		2.4329	2.4329	1.5301	3.1500	3.7615	1.0947	1.1084	3.3421	2.6089	2.4813	2.8832	2.1936	2.1678	2.1702	2.9309	3.5910	4.1015	4.2370	3.9326	4.5567
C3	1.4682	2.4329		2.4329	3.7615	1.5301	3.1500	2.4813	2.8832	1.0947	1.1084	3.3421	2.6089	4.2370	3.9326	4.5567	2.1936	2.1678	2.1702	2.9309	3.5910	4.1015
C4	1.4682	2.4329	2.4329		3.1500	3.7615	1.5301	3.3422	2.6089	2.4813	2.8832	1.0947	1.1084	2.9309	3.5910	4.1015	4.2370	3.9326	4.5567	2.1936	2.1678	2.1702
C5	2.5014	1.5301	3.7615	3.1500		4.2591	4.2591	2.1414	2.1758	4.5714	4.1154	2.7124	3.8578	1.0956	1.0949	1.0965	3.9271	4.4026	5.3083	4.9714	4.1016	4.9576
C6	2.5014	3.1500	1.5301	3.7615	4.2591		4.2591	2.7124	3.8578	2.1414	2.1758	4.5714	4.1153	4.9714	4.1016	4.9576	1.0956	1.0949	1.0965	3.9271	4.4026	5.3083
C7	2.5014	3.7615	3.1500	1.5301	4.2591	4.2591		4.5714	4.1154	2.7124	3.8578	2.1414	2.1758	3.9271	4.4026	5.3083	4.9714	4.1016	4.9576	1.0956	1.0949	1.0965
H8	2.0840	1.0947	2.4813	3.3422	2.1414	2.7124	4.5714		1.7596	3.5495	2.5482	3.5495	3.7088	3.0738	2.4857	2.4703	2.1643	3.2966	3.5932	4.8638	4.7052	5.4598
H9	2.1364	1.1084	2.8832	2.6089	2.1758	3.8578	4.1154	1.7596		3.7088	2.6569	2.5482	2.6569	2.5617	3.0848	2.4939	3.6697	4.4698	4.6604	4.6182	4.5073	4.7277
H10	2.0840	3.3421	1.0947	2.4813	4.5714	2.1414	2.7124	3.5495	3.7088		1.7596	3.5495	2.5482	4.8638	4.7052	5.4598	3.0738	2.4857	2.4703	2.1643	3.2966	3.5932
H11	2.1364	2.6089	1.1084	2.8832	4.1154	2.1758	3.8578	2.5482	2.6569	1.7596		3.7088	2.6569	4.6182	4.5073	4.7277	2.5617	3.0848	2.4939	3.6697	4.4698	4.6604
H12	2.0840	2.4813	3.3421	1.0947	2.7124	4.5714	2.1414	3.5495	2.5482	3.5495	3.7088		1.7596	2.1643	3.2966	3.5932	4.8638	4.7052	5.4598	3.0738	2.4857	2.4703
H13	2.1364	2.8832	2.6089	1.1084	3.8578	4.1153	2.1758	3.7088	2.6569	2.5482	2.6569	1.7596		3.6697	4.4698	4.6604	4.6182	4.5073	4.7277	2.5617	3.0848	2.4939
H14	2.8148	2.1936	4.2370	2.9309	1.0956	4.9714	3.9271	3.0738	2.5617	4.8638	4.6182	2.1643	3.6697		1.7701	1.7668	4.8163	5.0393	6.0205	4.8163	3.7512	4.4276
H15	2.7540	2.1678	3.9326	3.5910	1.0949	4.1016	4.4026	2.4857	3.0848	4.7052	4.5073	3.2966	4.4698	1.7701		1.7800	3.7512	4.0030	5.1876	5.0393	4.0030	5.2066
H16	3.4409	2.1702	4.5567	4.1015	1.0965	4.9576	5.3083	2.4703	2.4939	5.4598	4.7277	3.5932	4.6604	1.7668	1.7800		4.4276	5.2066	5.9562	6.0205	5.1876	5.9562
H17	2.8148	2.9309	2.1936	4.2370	3.9271	1.0956	4.9714	2.1643	3.6697	3.0738	2.5617	4.8638	4.6182	4.8163	3.7512	4.4276		1.7701	1.7668	4.8163	5.0393	6.0205
H18	2.7540	3.5910	2.1678	3.9326	4.4026	1.0949	4.1016	3.2966	4.4698	2.4857	3.0848	4.7052	4.5073	5.0393	4.0030	5.2066	1.7701		1.7800	3.7512	4.0030	5.1876
H19	3.4409	4.1015	2.1702	4.5567	5.3083	1.0965	4.9576	3.5932	4.6604	2.4703	2.4939	5.4598	4.7277	6.0205	5.1876	5.9562	1.7668	1.7800		4.4276	5.2066	5.9562
H20	2.8148	4.2370	2.9309	2.1936	4.9714	3.9271	1.0956	4.8638	4.6182	2.1643	3.6697	3.0738	2.5617	4.8163	5.0393	6.0205	4.8163	3.7512	4.4276		1.7701	1.7668
H21	2.7540	3.9326	3.5910	2.1678	4.1016	4.4026	1.0949	4.7052	4.5073	3.2966	4.4698	2.4857	3.0848	3.7512	4.0030	5.1876	5.0393	4.0030	5.2066	1.7701		1.7800
H22	3.4409	4.5567	4.1015	2.1702	4.9576	5.3083	1.0965	5.4598	4.7277	3.5932	4.6604	2.4703	2.4939	4.4276	5.2066	5.9562	6.0205	5.1876	5.9562	1.7668	1.7800

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.030	N1	C2	H8	108.063
N1	C2	H9	111.327	N1	C3	C6	113.030
N1	C3	H10	108.063	N1	C3	H11	111.327
N1	C4	C7	113.030	N1	C4	H12	108.063
N1	C4	H13	111.327	C2	N1	C3	112.472
C2	N1	C4	112.472	C2	C5	H14	112.074
C2	C5	H15	110.146	C2	C5	H16	110.511
C3	N1	C4	112.472	C3	C6	H17	112.074
C3	C6	H18	110.146	C3	C6	H19	110.511
C4	C7	H20	112.074	C4	C7	H21	110.146
C4	C7	H22	110.511	C5	C2	H8	108.220
C5	C2	H9	109.914	C6	C3	H10	108.220
C6	C3	H11	109.914	C7	C4	H12	108.220
C7	C4	H13	109.914	H8	C2	H9	105.975
H10	C3	H11	105.975	H12	C4	H13	105.975
H14	C5	H15	107.831	H14	C5	H16	107.498
H15	C5	H16	108.660	H17	C6	H18	107.831
H17	C6	H19	107.498	H18	C6	H19	108.660
H20	C7	H21	107.831	H20	C7	H22	107.498
H21	C7	H22	108.660

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.370
2	C	-0.121
3	C	-0.121
4	C	-0.121
5	C	-0.440
6	C	-0.440
7	C	-0.440
8	H	0.137
9	H	0.111
10	H	0.137
11	H	0.111
12	H	0.137
13	H	0.111
14	H	0.145
15	H	0.154
16	H	0.137
17	H	0.145
18	H	0.154
19	H	0.137
20	H	0.145
21	H	0.154
22	H	0.137

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	0.538	0.538
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	289.439
(<r²>)^1/2	17.013

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: G3B3

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: G3B3

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)