CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/cc-pVDZ

	hartrees
Energy at 0K	-292.421322
Energy at 298.15K	-292.438449
HF Energy	-292.421322
Nuclear repulsion energy	335.032722

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 B3LYPultrafine/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3113	3019	52.97
2	A	3101	3008	1.55
3	A	3074	2982	0.16
4	A	3031	2940	10.23
5	A	2913	2826	215.59
6	A	1492	1447	8.97
7	A	1463	1419	0.94
8	A	1457	1413	2.68
9	A	1410	1367	14.42
10	A	1386	1345	0.40
11	A	1311	1272	4.06
12	A	1159	1124	10.23
13	A	1080	1048	2.09
14	A	1032	1001	7.14
15	A	811	787	0.00
16	A	751	729	12.53
17	A	439	426	3.48
18	A	299	290	1.07
19	A	194	188	0.34
20	A	93	90	0.03
21	E	3113	3020	28.04
21	E	3113	3020	28.04
22	E	3104	3011	58.66
22	E	3104	3011	58.66
23	E	3072	2980	18.09
23	E	3072	2980	18.09
24	E	3031	2940	29.55
24	E	3031	2940	29.55
25	E	2900	2813	20.17
25	E	2900	2813	20.17
26	E	1484	1440	2.87
26	E	1484	1440	2.87
27	E	1472	1427	1.45
27	E	1472	1427	1.45
28	E	1457	1413	1.60
28	E	1457	1413	1.60
29	E	1406	1364	22.96
29	E	1406	1364	22.96
30	E	1380	1339	2.90
30	E	1380	1339	2.90
31	E	1316	1277	27.76
31	E	1316	1277	27.76
32	E	1231	1194	23.74
32	E	1231	1194	23.74
33	E	1095	1063	17.02
33	E	1095	1063	17.02
34	E	1086	1054	14.41
34	E	1086	1054	14.41
35	E	931	903	1.35
35	E	931	903	1.35
36	E	800	776	3.59
36	E	800	776	3.59
37	E	474	460	1.95
37	E	474	460	1.95
38	E	312	302	0.34
38	E	312	302	0.34
39	E	217	210	0.06
39	E	217	210	0.06
40	E	90	87	0.17
40	E	90	87	0.17

Unscaled Zero Point Vibrational Energy (zpe) 44777.4 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 43434.0 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 B3LYPultrafine/cc-pVDZ

A	B	C
0.07645	0.07645	0.04394

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

Geometric Data calculated at B3LYPultrafine/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.021
C2	-0.330	1.365	0.445
C3	-1.017	-0.968	0.445
C4	1.347	-0.397	0.445
C5	0.306	2.439	-0.438
C6	-2.265	-0.955	-0.438
C7	1.959	-1.484	-0.438
H8	-1.423	1.480	0.396
H9	-0.052	1.534	1.512
H10	-0.570	-1.973	0.396
H11	-1.302	-0.812	1.512
H12	1.993	0.493	0.396
H13	1.355	-0.722	1.512
H14	1.407	2.404	-0.409
H15	-0.006	2.307	-1.487
H16	0.000	3.444	-0.104
H17	-2.786	0.016	-0.409
H18	-1.995	-1.159	-1.487
H19	-2.982	-1.722	-0.104
H20	1.379	-2.421	-0.409
H21	2.001	-1.148	-1.487
H22	2.982	-1.722	-0.104

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		1.4669	1.4669	1.4669	2.5001	2.5001	2.5001	2.0872	2.1401	2.0872	2.1401	2.0872	2.1401	2.8187	2.7556	3.4459	2.8187	2.7556	3.4459	2.8187	2.7556	3.4459
C2	1.4669		2.4321	2.4321	1.5287	3.1471	3.7596	1.1008	1.1153	3.3464	2.6124	2.4815	2.8859	2.1968	2.1735	2.1751	2.9294	3.5878	4.1068	4.2401	3.9343	4.5605
C3	1.4669	2.4321		2.4321	3.7596	1.5287	3.1471	2.4815	2.8859	1.1008	1.1153	3.3464	2.6124	4.2401	3.9343	4.5605	2.1968	2.1735	2.1751	2.9294	3.5878	4.1068
C4	1.4669	2.4321	2.4321		3.1471	3.7596	1.5287	3.3464	2.6124	2.4815	2.8859	1.1008	1.1153	2.9294	3.5878	4.1068	4.2401	3.9343	4.5605	2.1968	2.1735	2.1751
C5	2.5001	1.5287	3.7596	3.1471		4.2567	4.2567	2.1460	2.1797	4.5738	4.1180	2.7072	3.8589	1.1020	1.1015	1.1025	3.9275	4.3966	5.3133	4.9762	4.1033	4.9583
C6	2.5001	3.1471	1.5287	3.7596	4.2567		4.2567	2.7072	3.8589	2.1460	2.1797	4.5738	4.1180	4.9762	4.1033	4.9583	1.1020	1.1015	1.1025	3.9275	4.3966	5.3133
C7	2.5001	3.7596	3.1471	1.5287	4.2567	4.2567		4.5738	4.1180	2.7072	3.8589	2.1460	2.1797	3.9275	4.3966	5.3133	4.9762	4.1033	4.9583	1.1020	1.1015	1.1025
H8	2.0872	1.1008	2.4815	3.3464	2.1460	2.7072	4.5738		1.7687	3.5561	2.5521	3.5561	3.7160	3.0844	2.4976	2.4766	2.1555	3.2910	3.5957	4.8696	4.7090	5.4689
H9	2.1401	1.1153	2.8859	2.6124	2.1797	3.8589	4.1180	1.7687		3.7160	2.6584	2.5521	2.6584	2.5649	3.0971	2.5022	3.6697	4.4738	4.6686	4.6236	4.5169	4.7350
H10	2.0872	3.3464	1.1008	2.4815	4.5738	2.1460	2.7072	3.5561	3.7160		1.7687	3.5561	2.5521	4.8696	4.7090	5.4689	3.0844	2.4976	2.4766	2.1555	3.2910	3.5957
H11	2.1401	2.6124	1.1153	2.8859	4.1180	2.1797	3.8589	2.5521	2.6584	1.7687		3.7160	2.6584	4.6236	4.5169	4.7350	2.5649	3.0971	2.5022	3.6697	4.4738	4.6686
H12	2.0872	2.4815	3.3464	1.1008	2.7072	4.5738	2.1460	3.5561	2.5521	3.5561	3.7160		1.7687	2.1555	3.2910	3.5957	4.8696	4.7090	5.4689	3.0844	2.4976	2.4766
H13	2.1401	2.8859	2.6124	1.1153	3.8589	4.1180	2.1797	3.7160	2.6584	2.5521	2.6584	1.7687		3.6697	4.4738	4.6686	4.6236	4.5169	4.7350	2.5649	3.0971	2.5022
H14	2.8187	2.1968	4.2401	2.9294	1.1020	4.9762	3.9275	3.0844	2.5649	4.8696	4.6236	2.1555	3.6697		1.7793	1.7755	4.8250	5.0424	6.0318	4.8250	3.7597	4.4273
H15	2.7556	2.1735	3.9343	3.5878	1.1015	4.1033	4.3966	2.4976	3.0971	4.7090	4.5169	3.2910	4.4738	1.7793		1.7901	3.7597	3.9955	5.1962	5.0424	3.9955	5.2030
H16	3.4459	2.1751	4.5605	4.1068	1.1025	4.9583	5.3133	2.4766	2.5022	5.4689	4.7350	3.5957	4.6686	1.7755	1.7901		4.4273	5.2030	5.9645	6.0318	5.1962	5.9645
H17	2.8187	2.9294	2.1968	4.2401	3.9275	1.1020	4.9762	2.1555	3.6697	3.0844	2.5649	4.8696	4.6236	4.8250	3.7597	4.4273		1.7793	1.7755	4.8250	5.0424	6.0318
H18	2.7556	3.5878	2.1735	3.9343	4.3966	1.1015	4.1033	3.2910	4.4738	2.4976	3.0971	4.7090	4.5169	5.0424	3.9955	5.2030	1.7793		1.7901	3.7597	3.9955	5.1962
H19	3.4459	4.1068	2.1751	4.5605	5.3133	1.1025	4.9583	3.5957	4.6686	2.4766	2.5022	5.4689	4.7350	6.0318	5.1962	5.9645	1.7755	1.7901		4.4273	5.2030	5.9645
H20	2.8187	4.2401	2.9294	2.1968	4.9762	3.9275	1.1020	4.8696	4.6236	2.1555	3.6697	3.0844	2.5649	4.8250	5.0424	6.0318	4.8250	3.7597	4.4273		1.7793	1.7755
H21	2.7556	3.9343	3.5878	2.1735	4.1033	4.3966	1.1015	4.7090	4.5169	3.2910	4.4738	2.4976	3.0971	3.7597	3.9955	5.1962	5.0424	3.9955	5.2030	1.7793		1.7901
H22	3.4459	4.5605	4.1068	2.1751	4.9583	5.3133	1.1025	5.4689	4.7350	3.5957	4.6686	2.4766	2.5022	4.4273	5.2030	5.9645	6.0318	5.1962	5.9645	1.7755	1.7901

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.129	N1	C2	H8	107.898
N1	C2	H9	111.222	N1	C3	C6	113.129
N1	C3	H10	107.898	N1	C3	H11	111.222
N1	C4	C7	113.129	N1	C4	H12	107.898
N1	C4	H13	111.222	C2	N1	C3	111.986
C2	N1	C4	111.986	C2	C5	H14	112.229
C2	C5	H15	110.395	C2	C5	H16	110.468
C3	N1	C4	111.986	C3	C6	H17	112.229
C3	C6	H18	110.395	C3	C6	H19	110.468
C4	C7	H20	112.229	C4	C7	H21	110.395
C4	C7	H22	110.468	C5	C2	H8	108.296
C5	C2	H9	110.069	C6	C3	H10	108.296
C6	C3	H11	110.069	C7	C4	H12	108.296
C7	C4	H13	110.069	H8	C2	H9	105.900
H10	C3	H11	105.900	H12	C4	H13	105.900
H14	C5	H15	107.701	H14	C5	H16	107.290
H15	C5	H16	108.620	H17	C6	H18	107.701
H17	C6	H19	107.290	H18	C6	H19	108.620
H20	C7	H21	107.701	H20	C7	H22	107.290
H21	C7	H22	108.620

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.281
2	C	0.058
3	C	0.058
4	C	0.058
5	C	-0.004
6	C	-0.004
7	C	-0.004
8	H	0.004
9	H	-0.016
10	H	0.004
11	H	-0.016
12	H	0.004
13	H	-0.016
14	H	0.017
15	H	0.022
16	H	0.011
17	H	0.017
18	H	0.022
19	H	0.011
20	H	0.017
21	H	0.022
22	H	0.011

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	0.435	0.435
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.693	0.000	0.000
y	0.000	-46.693	0.000
z	0.000	0.000	-49.064

Traceless
	x	y	z
x	1.185	0.000	0.000
y	0.000	1.185	0.000
z	0.000	0.000	-2.371

Polar
3z²-r²	-4.742
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	12.355	0.000	0.000
y	0.000	12.355	0.000
z	0.000	0.000	10.486

<r²> (average value of r²) Å²

<r²>	289.920
(<r²>)^1/2	17.027

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYPultrafine/cc-pVDZ

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: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)