CCCBDB calculation results Page

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

Energy calculated at B1B95/cc-pVDZ

	hartrees
Energy at 0K	-292.243601
Energy at 298.15K	-292.260682
HF Energy	-292.243601
Nuclear repulsion energy	337.477027

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 B1B95/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3161	3039	44.74
2	A	3147	3025	0.01
3	A	3113	2992	0.22
4	A	3066	2947	9.37
5	A	2950	2836	208.19
6	A	1490	1432	11.47
7	A	1461	1405	1.81
8	A	1457	1400	2.60
9	A	1415	1360	14.34
10	A	1378	1324	0.37
11	A	1312	1261	5.33
12	A	1161	1116	12.83
13	A	1083	1041	0.08
14	A	1053	1012	12.29
15	A	811	779	0.12
16	A	765	735	10.97
17	A	435	418	3.16
18	A	298	286	0.94
19	A	190	182	0.38
20	A	93	90	0.02
21	E	3161	3038	13.98
21	E	3161	3038	13.94
22	E	3150	3028	57.71
22	E	3150	3028	57.81
23	E	3114	2993	18.55
23	E	3114	2993	18.64
24	E	3066	2947	28.35
24	E	3066	2947	28.31
25	E	2941	2827	17.72
25	E	2941	2827	17.71
26	E	1482	1425	2.77
26	E	1482	1425	2.77
27	E	1471	1414	2.78
27	E	1471	1414	2.77
28	E	1457	1400	1.88
28	E	1457	1400	1.88
29	E	1409	1354	28.36
29	E	1409	1354	28.36
30	E	1376	1323	3.60
30	E	1376	1323	3.59
31	E	1322	1270	28.93
31	E	1322	1270	28.94
32	E	1242	1194	23.44
32	E	1242	1194	23.46
33	E	1113	1070	18.06
33	E	1113	1070	18.07
34	E	1094	1052	5.04
34	E	1094	1052	5.05
35	E	941	905	1.05
35	E	941	905	1.04
36	E	796	765	3.37
36	E	796	765	3.38
37	E	474	456	2.18
37	E	474	456	2.19
38	E	307	295	0.37
38	E	307	295	0.37
39	E	207	199	0.07
39	E	207	199	0.07
40	E	86	83	0.18
40	E	86	83	0.18

Unscaled Zero Point Vibrational Energy (zpe) 45127.3 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 43376.3 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 B1B95/cc-pVDZ

A	B	C
0.07772	0.07772	0.04452

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

Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.001
C2	-0.333	1.349	0.435
C3	-1.002	-0.963	0.435
C4	1.335	-0.386	0.435
C5	0.304	2.425	-0.425
C6	-2.252	-0.949	-0.425
C7	1.948	-1.476	-0.425
H8	-1.424	1.460	0.379
H9	-0.066	1.502	1.503
H10	-0.552	-1.963	0.379
H11	-1.268	-0.808	1.503
H12	1.976	0.503	0.379
H13	1.334	-0.693	1.503
H14	1.402	2.389	-0.389
H15	0.000	2.306	-1.473
H16	0.000	3.423	-0.082
H17	-2.769	0.019	-0.389
H18	-1.997	-1.153	-1.473
H19	-2.965	-1.712	-0.082
H20	1.368	-2.408	-0.389
H21	1.997	-1.153	-1.473
H22	2.965	-1.712	-0.082

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		1.4557	1.4557	1.4557	2.4806	2.4806	2.4806	2.0741	2.1256	2.0741	2.1256	2.0741	2.1256	2.7967	2.7364	3.4242	2.7967	2.7364	3.4242	2.7967	2.7364	3.4242
C2	1.4557		2.4065	2.4065	1.5174	3.1147	3.7311	1.0978	1.1118	3.3196	2.5824	2.4599	2.8446	2.1838	2.1599	2.1636	2.8951	3.5589	4.0692	4.2055	3.9150	4.5286
C3	1.4557	2.4065		2.4065	3.7311	1.5174	3.1147	2.4599	2.8446	1.0978	1.1118	3.3196	2.5824	4.2055	3.9150	4.5286	2.1838	2.1599	2.1636	2.8951	3.5589	4.0692
C4	1.4557	2.4065	2.4065		3.1147	3.7311	1.5174	3.3196	2.5824	2.4599	2.8446	1.0978	1.1118	2.8951	3.5589	4.0692	4.2055	3.9150	4.5286	2.1838	2.1599	2.1636
C5	2.4806	1.5174	3.7311	3.1147		4.2330	4.2330	2.1363	2.1693	4.5424	4.0794	2.6710	3.8080	1.0984	1.0976	1.0984	3.9031	4.3813	5.2833	4.9487	4.0946	4.9300
C6	2.4806	3.1147	1.5174	3.7311	4.2330		4.2330	2.6710	3.8080	2.1363	2.1693	4.5424	4.0794	4.9487	4.0946	4.9300	1.0984	1.0976	1.0983	3.9031	4.3813	5.2833
C7	2.4806	3.7311	3.1147	1.5174	4.2330	4.2330		4.5424	4.0794	2.6710	3.8080	2.1363	2.1693	3.9031	4.3813	5.2833	4.9487	4.0946	4.9300	1.0984	1.0976	1.0983
H8	2.0741	1.0978	2.4599	3.3196	2.1363	2.6710	4.5424		1.7631	3.5321	2.5364	3.5321	3.6750	3.0718	2.4844	2.4688	2.1155	3.2533	3.5559	4.8316	4.6860	5.4341
H9	2.1256	1.1118	2.8446	2.5824	2.1693	3.8080	4.0794	1.7631		3.6750	2.6040	2.5364	2.6040	2.5539	3.0832	2.4919	3.6174	4.4308	4.6087	4.5745	4.4902	4.6933
H10	2.0741	3.3196	1.0978	2.4599	4.5424	2.1363	2.6710	3.5321	3.6750		1.7631	3.5321	2.5364	4.8316	4.6860	5.4341	3.0718	2.4844	2.4688	2.1155	3.2533	3.5559
H11	2.1256	2.5824	1.1118	2.8446	4.0794	2.1693	3.8080	2.5364	2.6040	1.7631		3.6750	2.6040	4.5745	4.4902	4.6933	2.5539	3.0832	2.4919	3.6174	4.4308	4.6087
H12	2.0741	2.4599	3.3196	1.0978	2.6710	4.5424	2.1363	3.5321	2.5364	3.5321	3.6750		1.7631	2.1155	3.2532	3.5559	4.8316	4.6860	5.4341	3.0718	2.4844	2.4688
H13	2.1256	2.8446	2.5824	1.1118	3.8080	4.0794	2.1693	3.6750	2.6040	2.5364	2.6040	1.7631		3.6174	4.4308	4.6087	4.5745	4.4902	4.6933	2.5539	3.0832	2.4919
H14	2.7967	2.1838	4.2055	2.8951	1.0984	4.9487	3.9031	3.0718	2.5539	4.8316	4.5745	2.1155	3.6174		1.7732	1.7689	4.7968	5.0266	5.9974	4.7968	3.7513	4.3987
H15	2.7364	2.1599	3.9150	3.5589	1.0976	4.0946	4.3813	2.4844	3.0832	4.6860	4.4902	3.2532	4.4308	1.7732		1.7834	3.7513	3.9942	5.1830	5.0266	3.9942	5.1829
H16	3.4242	2.1636	4.5286	4.0692	1.0984	4.9300	5.2833	2.4688	2.4919	5.4341	4.6933	3.5559	4.6087	1.7689	1.7834		4.3987	5.1829	5.9291	5.9974	5.1830	5.9291
H17	2.7967	2.8951	2.1838	4.2055	3.9031	1.0984	4.9487	2.1155	3.6174	3.0718	2.5539	4.8316	4.5745	4.7968	3.7513	4.3987		1.7732	1.7689	4.7968	5.0266	5.9974
H18	2.7364	3.5589	2.1599	3.9150	4.3813	1.0976	4.0946	3.2533	4.4308	2.4844	3.0832	4.6860	4.4902	5.0266	3.9942	5.1829	1.7732		1.7834	3.7513	3.9942	5.1830
H19	3.4242	4.0692	2.1636	4.5286	5.2833	1.0983	4.9300	3.5559	4.6087	2.4688	2.4919	5.4341	4.6933	5.9974	5.1830	5.9291	1.7689	1.7834		4.3987	5.1829	5.9291
H20	2.7967	4.2055	2.8951	2.1838	4.9487	3.9031	1.0984	4.8316	4.5745	2.1155	3.6174	3.0718	2.5539	4.7968	5.0266	5.9974	4.7968	3.7513	4.3987		1.7732	1.7689
H21	2.7364	3.9150	3.5589	2.1599	4.0946	4.3813	1.0976	4.6860	4.4902	3.2533	4.4308	2.4844	3.0832	3.7513	3.9942	5.1830	5.0266	3.9942	5.1829	1.7732		1.7834
H22	3.4242	4.5286	4.0692	2.1636	4.9300	5.2833	1.0983	5.4341	4.6933	3.5559	4.6087	2.4688	2.4919	4.3987	5.1829	5.9291	5.9974	5.1830	5.9291	1.7689	1.7834

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.080	N1	C2	H8	107.811
N1	C2	H9	111.061	N1	C3	C6	113.080
N1	C3	H10	107.811	N1	C3	H11	111.061
N1	C4	C7	113.080	N1	C4	H12	107.811
N1	C4	H13	111.061	C2	N1	C3	111.500
C2	N1	C4	111.500	C2	C5	H14	112.205
C2	C5	H15	110.338	C2	C5	H16	110.587
C3	N1	C4	111.500	C3	C6	H17	112.205
C3	C6	H18	110.338	C3	C6	H19	110.587
C4	C7	H20	112.205	C4	C7	H21	110.338
C4	C7	H22	110.587	C5	C2	H8	108.476
C5	C2	H9	110.235	C6	C3	H10	108.476
C6	C3	H11	110.235	C7	C4	H12	108.476
C7	C4	H13	110.235	H8	C2	H9	105.856
H10	C3	H11	105.856	H12	C4	H13	105.856
H14	C5	H15	107.696	H14	C5	H16	107.262
H15	C5	H16	108.613	H17	C6	H18	107.696
H17	C6	H19	107.262	H18	C6	H19	108.613
H20	C7	H21	107.696	H20	C7	H22	107.262
H21	C7	H22	108.613

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.307
2	C	0.017
3	C	0.017
4	C	0.017
5	C	-0.031
6	C	-0.031
7	C	-0.031
8	H	0.022
9	H	0.001
10	H	0.022
11	H	0.001
12	H	0.022
13	H	0.001
14	H	0.030
15	H	0.037
16	H	0.026
17	H	0.030
18	H	0.037
19	H	0.026
20	H	0.030
21	H	0.037
22	H	0.026

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	0.441	0.441
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.090	0.000	0.000
y	0.000	-46.090	0.000
z	0.000	0.000	-48.574

Traceless
	x	y	z
x	1.242	0.000	0.000
y	0.000	1.242	0.000
z	0.000	0.000	-2.484

Polar
3z²-r²	-4.968
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	12.145	-0.000	-0.001
y	-0.000	12.143	0.000
z	-0.001	0.000	10.333

<r²> (average value of r²) Å²

<r²>	285.771
(<r²>)^1/2	16.905

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B1B95/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: B1B95/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)