CCCBDB calculation results Page

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

Energy calculated at B3LYP/6-311G**

	hartrees
Energy at 0K	-292.499000
Energy at 298.15K	-292.516132
HF Energy	-292.499000
Nuclear repulsion energy	335.523164

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3102	2999	61.55
2	A	3088	2986	4.25
3	A	3069	2967	0.00
4	A	3028	2928	10.26
5	A	2914	2817	226.71
6	A	1517	1467	11.06
7	A	1493	1444	1.55
8	A	1489	1439	2.38
9	A	1420	1373	15.39
10	A	1406	1359	1.15
11	A	1321	1278	4.59
12	A	1169	1130	10.03
13	A	1089	1053	3.04
14	A	1022	988	5.60
15	A	814	787	0.00
16	A	748	723	12.96
17	A	438	424	3.15
18	A	294	285	1.10
19	A	195	189	0.61
20	A	98	94	0.02
21	E	3103	3000	39.69
21	E	3103	3000	39.69
22	E	3092	2990	61.55
22	E	3092	2990	61.56
23	E	3066	2965	14.22
23	E	3066	2965	14.22
24	E	3028	2928	32.38
24	E	3028	2928	32.38
25	E	2902	2805	20.46
25	E	2902	2805	20.47
26	E	1513	1463	6.06
26	E	1513	1463	6.06
27	E	1502	1452	1.65
27	E	1502	1452	1.65
28	E	1488	1438	2.77
28	E	1488	1438	2.77
29	E	1417	1370	20.51
29	E	1417	1370	20.51
30	E	1397	1350	2.07
30	E	1397	1350	2.07
31	E	1327	1283	21.93
31	E	1327	1283	21.93
32	E	1235	1194	22.21
32	E	1235	1194	22.21
33	E	1100	1064	7.39
33	E	1100	1064	7.39
34	E	1081	1045	30.74
34	E	1081	1045	30.74
35	E	927	896	1.21
35	E	927	896	1.21
36	E	803	776	3.63
36	E	803	776	3.63
37	E	475	459	2.02
37	E	475	459	2.02
38	E	312	302	0.37
38	E	312	302	0.37
39	E	214	207	0.05
39	E	214	207	0.05
40	E	87	84	0.20
40	E	87	84	0.20

Unscaled Zero Point Vibrational Energy (zpe) 44926.3 cm^-1
Scaled (by 0.9668) Zero Point Vibrational Energy (zpe) 43434.7 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/6-311G**

A	B	C
0.07649	0.07649	0.04400

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

Geometric Data calculated at B3LYP/6-311G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.027
C2	-0.331	1.366	0.449
C3	-1.018	-0.969	0.449
C4	1.348	-0.397	0.449
C5	0.298	2.438	-0.442
C6	-2.260	-0.961	-0.442
C7	1.963	-1.477	-0.442
H8	-1.416	1.479	0.406
H9	-0.046	1.536	1.504
H10	-0.573	-1.966	0.406
H11	-1.307	-0.808	1.504
H12	1.989	0.487	0.406
H13	1.353	-0.728	1.504
H14	1.390	2.399	-0.427
H15	-0.027	2.307	-1.477
H16	0.000	3.436	-0.106
H17	-2.773	0.004	-0.427
H18	-1.984	-1.177	-1.477
H19	-2.976	-1.718	-0.106
H20	1.383	-2.403	-0.427
H21	2.011	-1.130	-1.477
H22	2.976	-1.718	-0.106

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		1.4675	1.4675	1.4675	2.5007	2.5007	2.5007	2.0822	2.1315	2.0822	2.1315	2.0822	2.1315	2.8097	2.7539	3.4384	2.8097	2.7539	3.4384	2.8097	2.7539	3.4384
C2	1.4675		2.4344	2.4344	1.5290	3.1520	3.7597	1.0922	1.1063	3.3409	2.6065	2.4806	2.8867	2.1894	2.1646	2.1682	2.9303	3.5930	4.1007	4.2322	3.9272	4.5551
C3	1.4675	2.4344		2.4344	3.7597	1.5290	3.1520	2.4806	2.8867	1.0922	1.1063	3.3409	2.6065	4.2322	3.9272	4.5551	2.1894	2.1646	2.1682	2.9303	3.5930	4.1007
C4	1.4675	2.4344	2.4344		3.1520	3.7597	1.5290	3.3409	2.6065	2.4806	2.8867	1.0922	1.1063	2.9303	3.5930	4.1007	4.2322	3.9272	4.5551	2.1894	2.1646	2.1682
C5	2.5007	1.5290	3.7597	3.1520		4.2544	4.2544	2.1395	2.1730	4.5686	4.1111	2.7177	3.8635	1.0930	1.0924	1.0941	3.9185	4.3985	5.3010	4.9618	4.0913	4.9555
C6	2.5007	3.1520	1.5290	3.7597	4.2544		4.2544	2.7177	3.8635	2.1395	2.1730	4.5686	4.1111	4.9618	4.0913	4.9555	1.0930	1.0924	1.0941	3.9185	4.3985	5.3010
C7	2.5007	3.7597	3.1520	1.5290	4.2544	4.2544		4.5685	4.1111	2.7177	3.8635	2.1395	2.1730	3.9185	4.3985	5.3010	4.9618	4.0913	4.9555	1.0930	1.0924	1.0941
H8	2.0822	1.0922	2.4806	3.3409	2.1395	2.7177	4.5685		1.7567	3.5462	2.5391	3.5462	3.7072	3.0683	2.4822	2.4694	2.1700	3.3046	3.5935	4.8579	4.7009	5.4560
H9	2.1315	1.1063	2.8867	2.6065	2.1730	3.8635	4.1111	1.7567		3.7072	2.6612	2.5391	2.6612	2.5566	3.0795	2.4912	3.6754	4.4724	4.6648	4.6138	4.4975	4.7235
H10	2.0822	3.3409	1.0922	2.4806	4.5686	2.1395	2.7177	3.5462	3.7072		1.7567	3.5462	2.5391	4.8579	4.7009	5.4560	3.0683	2.4822	2.4694	2.1700	3.3046	3.5935
H11	2.1315	2.6065	1.1063	2.8867	4.1111	2.1730	3.8635	2.5391	2.6612	1.7567		3.7072	2.6612	4.6138	4.4975	4.7235	2.5566	3.0795	2.4912	3.6754	4.4724	4.6648
H12	2.0822	2.4806	3.3409	1.0922	2.7177	4.5686	2.1395	3.5462	2.5391	3.5462	3.7072		1.7567	2.1700	3.3046	3.5935	4.8579	4.7009	5.4560	3.0683	2.4822	2.4694
H13	2.1315	2.8867	2.6065	1.1063	3.8635	4.1111	2.1730	3.7072	2.6612	2.5391	2.6612	1.7567		3.6754	4.4724	4.6648	4.6138	4.4975	4.7235	2.5566	3.0795	2.4912
H14	2.8097	2.1894	4.2322	2.9303	1.0930	4.9618	3.9185	3.0683	2.5566	4.8579	4.6138	2.1700	3.6754		1.7663	1.7632	4.8028	5.0277	6.0094	4.8028	3.7345	4.4237
H15	2.7539	2.1646	3.9272	3.5930	1.0924	4.0913	4.3985	2.4822	3.0795	4.7009	4.4975	3.3046	4.4724	1.7663		1.7761	3.7345	3.9958	5.1742	5.0277	3.9958	5.2051
H16	3.4384	2.1682	4.5551	4.1007	1.0941	4.9555	5.3010	2.4694	2.4912	5.4560	4.7235	3.5935	4.6648	1.7632	1.7761		4.4237	5.2051	5.9511	6.0094	5.1742	5.9511
H17	2.8097	2.9303	2.1894	4.2322	3.9185	1.0930	4.9618	2.1700	3.6754	3.0683	2.5566	4.8579	4.6138	4.8028	3.7345	4.4237		1.7663	1.7632	4.8028	5.0277	6.0094
H18	2.7539	3.5930	2.1646	3.9272	4.3985	1.0924	4.0913	3.3046	4.4724	2.4822	3.0795	4.7009	4.4975	5.0277	3.9958	5.2051	1.7663		1.7761	3.7345	3.9958	5.1742
H19	3.4384	4.1007	2.1682	4.5551	5.3010	1.0941	4.9555	3.5935	4.6648	2.4694	2.4912	5.4560	4.7235	6.0094	5.1742	5.9511	1.7632	1.7761		4.4237	5.2051	5.9511
H20	2.8097	4.2322	2.9303	2.1894	4.9618	3.9185	1.0930	4.8579	4.6138	2.1700	3.6754	3.0683	2.5566	4.8028	5.0277	6.0094	4.8028	3.7345	4.4237		1.7663	1.7632
H21	2.7539	3.9272	3.5930	2.1646	4.0913	4.3985	1.0924	4.7009	4.4975	3.3046	4.4724	2.4822	3.0795	3.7345	3.9958	5.1742	5.0277	3.9958	5.2051	1.7663		1.7761
H22	3.4384	4.5551	4.1007	2.1682	4.9555	5.3010	1.0941	5.4560	4.7235	3.5935	4.6648	2.4694	2.4912	4.4237	5.2051	5.9511	6.0094	5.1742	5.9511	1.7632	1.7761

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.121	N1	C2	H8	107.975
N1	C2	H9	111.049	N1	C3	C6	113.121
N1	C3	H10	107.975	N1	C3	H11	111.049
N1	C4	C7	113.121	N1	C4	H12	107.975
N1	C4	H13	111.049	C2	N1	C3	112.089
C2	N1	C4	112.089	C2	C5	H14	112.165
C2	C5	H15	110.211	C2	C5	H16	110.397
C3	N1	C4	112.089	C3	C6	H17	112.165
C3	C6	H18	110.211	C3	C6	H19	110.397
C4	C7	H20	112.165	C4	C7	H21	110.211
C4	C7	H22	110.397	C5	C2	H8	108.259
C5	C2	H9	110.055	C6	C3	H10	108.259
C6	C3	H11	110.055	C7	C4	H12	108.259
C7	C4	H13	110.055	H8	C2	H9	106.073
H10	C3	H11	106.073	H12	C4	H13	106.073
H14	C5	H15	107.849	H14	C5	H16	107.452
H15	C5	H16	108.645	H17	C6	H18	107.849
H17	C6	H19	107.452	H18	C6	H19	108.645
H20	C7	H21	107.849	H20	C7	H22	107.452
H21	C7	H22	108.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G** Charges (e)

Number	Element	Mulliken
1	N	-0.353
2	C	-0.113
3	C	-0.113
4	C	-0.113
5	C	-0.266
6	C	-0.266
7	C	-0.266
8	H	0.106
9	H	0.086
10	H	0.106
11	H	0.086
12	H	0.106
13	H	0.086
14	H	0.096
15	H	0.109
16	H	0.099
17	H	0.096
18	H	0.109
19	H	0.099
20	H	0.096
21	H	0.109
22	H	0.099

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	0.556	0.556
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.021	0.000	0.000
y	0.000	-47.021	0.000
z	0.000	0.000	-49.516

Traceless
	x	y	z
x	1.248	0.000	0.000
y	0.000	1.248	0.000
z	0.000	0.000	-2.495

Polar
3z²-r²	-4.991
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	12.639	0.000	0.000
y	0.000	12.638	0.000
z	0.000	0.000	10.866

<r²> (average value of r²) Å²

<r²>	289.713
(<r²>)^1/2	17.021

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)