CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-31G

	hartrees
Energy at 0K	-292.336324
Energy at 298.15K	-292.353390
HF Energy	-292.336324
Nuclear repulsion energy	333.814781

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	3136	3017	64.60
2	A	3115	2996	2.63
3	A	3091	2974	0.14
4	A	3046	2930	8.25
5	A	2927	2816	228.36
6	A	1557	1498	8.45
7	A	1538	1479	1.38
8	A	1532	1474	1.65
9	A	1456	1400	5.19
10	A	1446	1391	10.74
11	A	1339	1288	1.48
12	A	1190	1145	8.61
13	A	1116	1074	4.49
14	A	1036	996	3.08
15	A	830	798	1.29
16	A	731	704	12.39
17	A	432	415	5.06
18	A	288	277	1.93
19	A	186	179	1.23
20	A	84	80	0.01
21	E	3136	3017	28.75
21	E	3136	3017	28.75
22	E	3119	3000	76.74
22	E	3119	3000	76.76
23	E	3089	2972	18.16
23	E	3089	2972	18.15
24	E	3045	2930	35.33
24	E	3045	2930	35.33
25	E	2914	2804	25.23
25	E	2914	2804	25.24
26	E	1554	1495	6.25
26	E	1554	1495	6.25
27	E	1546	1487	0.91
27	E	1546	1487	0.91
28	E	1531	1473	3.25
28	E	1531	1473	3.25
29	E	1455	1399	9.46
29	E	1455	1399	9.45
30	E	1429	1375	11.75
30	E	1429	1375	11.75
31	E	1349	1298	23.39
31	E	1349	1298	23.39
32	E	1258	1211	22.70
32	E	1258	1211	22.70
33	E	1127	1084	5.44
33	E	1127	1084	5.43
34	E	1097	1056	35.85
34	E	1097	1056	35.86
35	E	943	908	1.26
35	E	943	908	1.26
36	E	825	794	5.36
36	E	825	794	5.36
37	E	477	459	2.88
37	E	477	459	2.88
38	E	312	301	0.42
38	E	312	301	0.42
39	E	213	205	0.06
39	E	213	205	0.06
40	E	77	74	0.21
40	E	77	74	0.21

Unscaled Zero Point Vibrational Energy (zpe) 45533.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 43802.7 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
0.07567	0.07567	0.04381

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	0.076
C2	-0.333	1.388	0.462
C3	-1.036	-0.983	0.462
C4	1.369	-0.406	0.462
C5	0.300	2.433	-0.463
C6	-2.257	-0.956	-0.463
C7	1.957	-1.477	-0.463
H8	-1.422	1.494	0.414
H9	-0.049	1.591	1.515
H10	-0.583	-1.979	0.414
H11	-1.353	-0.838	1.515
H12	2.005	0.484	0.414
H13	1.402	-0.753	1.515
H14	1.395	2.393	-0.439
H15	-0.019	2.261	-1.496
H16	0.000	3.444	-0.164
H17	-2.770	0.012	-0.439
H18	-1.949	-1.147	-1.496
H19	-2.983	-1.722	-0.164
H20	1.374	-2.405	-0.439
H21	1.968	-1.114	-1.496
H22	2.983	-1.722	-0.164

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		1.4790	1.4790	1.4790	2.5100	2.5100	2.5100	2.0902	2.1458	2.0902	2.1458	2.0902	2.1458	2.8171	2.7540	3.4526	2.8171	2.7540	3.4526	2.8171	2.7540	3.4526
C2	1.4790		2.4728	2.4728	1.5329	3.1710	3.7827	1.0948	1.1092	3.3764	2.6652	2.5075	2.9505	2.1928	2.1671	2.1749	2.9397	3.5879	4.1336	4.2560	3.9232	4.5894
C3	1.4790	2.4728		2.4728	3.7827	1.5329	3.1710	2.5075	2.9505	1.0948	1.1092	3.3764	2.6652	4.2560	3.9232	4.5894	2.1928	2.1671	2.1749	2.9397	3.5879	4.1336
C4	1.4790	2.4728	2.4728		3.1710	3.7827	1.5329	3.3764	2.6652	2.5075	2.9505	1.0948	1.1092	2.9397	3.5879	4.1336	4.2560	3.9232	4.5894	2.1928	2.1671	2.1749
C5	2.5100	1.5329	3.7827	3.1710		4.2459	4.2459	2.1485	2.1784	4.5838	4.1648	2.7336	3.9089	1.0959	1.0946	1.0968	3.9098	4.3522	5.3042	4.9554	4.0530	4.9548
C6	2.5100	3.1710	1.5329	3.7827	4.2459		4.2459	2.7336	3.9089	2.1485	2.1784	4.5838	4.1648	4.9554	4.0530	4.9548	1.0959	1.0946	1.0968	3.9098	4.3522	5.3042
C7	2.5100	3.7827	3.1710	1.5329	4.2459	4.2459		4.5838	4.1648	2.7336	3.9089	2.1485	2.1784	3.9098	4.3522	5.3042	4.9554	4.0530	4.9548	1.0959	1.0946	1.0968
H8	2.0902	1.0948	2.5075	3.3764	2.1485	2.7336	4.5838		1.7629	3.5727	2.5800	3.5727	3.7735	3.0772	2.4905	2.4813	2.1772	3.3019	3.6216	4.8731	4.6840	5.4846
H9	2.1458	1.1092	2.9505	2.6652	2.1784	3.9089	4.1648	1.7629		3.7735	2.7567	2.5800	2.7567	2.5582	3.0851	2.5011	3.7031	4.4915	4.7332	4.6697	4.5222	4.7942
H10	2.0902	3.3764	1.0948	2.5075	4.5838	2.1485	2.7336	3.5727	3.7735		1.7629	3.5727	2.5800	4.8731	4.6840	5.4846	3.0772	2.4905	2.4813	2.1772	3.3019	3.6216
H11	2.1458	2.6652	1.1092	2.9505	4.1648	2.1784	3.9089	2.5800	2.7567	1.7629		3.7735	2.7567	4.6697	4.5222	4.7942	2.5582	3.0851	2.5011	3.7031	4.4915	4.7332
H12	2.0902	2.5075	3.3764	1.0948	2.7336	4.5838	2.1485	3.5727	2.5800	3.5727	3.7735		1.7629	2.1772	3.3019	3.6216	4.8731	4.6840	5.4846	3.0772	2.4905	2.4813
H13	2.1458	2.9505	2.6652	1.1092	3.9089	4.1648	2.1784	3.7735	2.7567	2.5800	2.7567	1.7629		3.7031	4.4915	4.7332	4.6697	4.5222	4.7942	2.5582	3.0851	2.5011
H14	2.8171	2.1928	4.2560	2.9397	1.0959	4.9554	3.9098	3.0772	2.5582	4.8731	4.6697	2.1772	3.7031		1.7710	1.7688	4.7973	4.9830	6.0146	4.7973	3.7071	4.4189
H15	2.7540	2.1671	3.9232	3.5879	1.0946	4.0530	4.3522	2.4905	3.0851	4.6840	4.5222	3.3019	4.4915	1.7710		1.7822	3.7071	3.9165	5.1406	4.9830	3.9165	5.1628
H16	3.4526	2.1749	4.5894	4.1336	1.0968	4.9548	5.3042	2.4813	2.5011	5.4846	4.7942	3.6216	4.7332	1.7688	1.7822		4.4189	5.1628	5.9657	6.0146	5.1406	5.9657
H17	2.8171	2.9397	2.1928	4.2560	3.9098	1.0959	4.9554	2.1772	3.7031	3.0772	2.5582	4.8731	4.6697	4.7973	3.7071	4.4189		1.7710	1.7688	4.7973	4.9830	6.0146
H18	2.7540	3.5879	2.1671	3.9232	4.3522	1.0946	4.0530	3.3019	4.4915	2.4905	3.0851	4.6840	4.5222	4.9830	3.9165	5.1628	1.7710		1.7822	3.7071	3.9165	5.1406
H19	3.4526	4.1336	2.1749	4.5894	5.3042	1.0968	4.9548	3.6216	4.7332	2.4813	2.5011	5.4846	4.7942	6.0146	5.1406	5.9657	1.7688	1.7822		4.4189	5.1628	5.9657
H20	2.8171	4.2560	2.9397	2.1928	4.9554	3.9098	1.0959	4.8731	4.6697	2.1772	3.7031	3.0772	2.5582	4.7973	4.9830	6.0146	4.7973	3.7071	4.4189		1.7710	1.7688
H21	2.7540	3.9232	3.5879	2.1671	4.0530	4.3522	1.0946	4.6840	4.5222	3.3019	4.4915	2.4905	3.0851	3.7071	3.9165	5.1406	4.9830	3.9165	5.1628	1.7710		1.7822
H22	3.4526	4.5894	4.1336	2.1749	4.9548	5.3042	1.0968	5.4846	4.7942	3.6216	4.7332	2.4813	2.5011	4.4189	5.1628	5.9657	6.0146	5.1406	5.9657	1.7688	1.7822

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.876	N1	C2	H8	107.662
N1	C2	H9	111.200	N1	C3	C6	112.876
N1	C3	H10	107.662	N1	C3	H11	111.200
N1	C4	C7	112.876	N1	C4	H12	107.662
N1	C4	H13	111.200	C2	N1	C3	113.429
C2	N1	C4	113.429	C2	C5	H14	111.975
C2	C5	H15	110.008	C2	C5	H16	110.493
C3	N1	C4	113.429	C3	C6	H17	111.975
C3	C6	H18	110.008	C3	C6	H19	110.493
C4	C7	H20	111.975	C4	C7	H21	110.008
C4	C7	H22	110.493	C5	C2	H8	108.546
C5	C2	H9	110.039	C6	C3	H10	108.546
C6	C3	H11	110.039	C7	C4	H12	108.546
C7	C4	H13	110.039	H8	C2	H9	106.235
H10	C3	H11	106.235	H12	C4	H13	106.235
H14	C5	H15	107.895	H14	C5	H16	107.539
H15	C5	H16	108.825	H17	C6	H18	107.895
H17	C6	H19	107.539	H18	C6	H19	108.825
H20	C7	H21	107.895	H20	C7	H22	107.539
H21	C7	H22	108.825

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.438
2	C	-0.105
3	C	-0.105
4	C	-0.105
5	C	-0.391
6	C	-0.391
7	C	-0.391
8	H	0.134
9	H	0.105
10	H	0.134
11	H	0.105
12	H	0.134
13	H	0.105
14	H	0.133
15	H	0.145
16	H	0.124
17	H	0.133
18	H	0.145
19	H	0.124
20	H	0.133
21	H	0.145
22	H	0.124

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	0.635	0.635
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.116	0.000	0.000
y	0.000	-46.116	0.000
z	0.000	0.000	-48.597

Traceless
	x	y	z
x	1.240	0.000	0.000
y	0.000	1.240	0.000
z	0.000	0.000	-2.481

Polar
3z²-r²	-4.962
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	11.385	0.000	0.000
y	0.000	11.384	0.000
z	0.000	0.000	9.539

<r²> (average value of r²) Å²

<r²>	291.009
(<r²>)^1/2	17.059

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/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: B3LYP/6-31G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)