CCCBDB calculation results Page

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

Energy calculated at M06-2X/STO-3G

	hartrees
Energy at 0K	-288.859491
Energy at 298.15K	-288.876144
HF Energy	-288.859491
Nuclear repulsion energy	332.402807

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 M06-2X/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3567	3567	0.29
2	A	3557	3557	0.00
3	A	3502	3502	4.46
4	A	3391	3391	0.00
5	A	3353	3353	26.48
6	A	1712	1712	3.44
7	A	1694	1694	2.24
8	A	1680	1680	0.02
9	A	1589	1589	1.62
10	A	1548	1548	2.41
11	A	1416	1416	1.09
12	A	1263	1263	11.93
13	A	1174	1174	1.84
14	A	1127	1127	4.80
15	A	889	889	2.40
16	A	799	799	4.68
17	A	441	441	3.28
18	A	316	316	1.15
19	A	183	183	1.00
20	A	66	66	0.02
21	E	3568	3568	0.57
21	E	3568	3568	0.56
22	E	3557	3557	0.78
22	E	3557	3557	0.76
23	E	3504	3504	0.32
23	E	3504	3504	0.33
24	E	3391	3391	0.58
24	E	3391	3391	0.58
25	E	3357	3357	3.47
25	E	3357	3357	3.46
26	E	1707	1707	1.34
26	E	1707	1707	1.36
27	E	1695	1695	2.25
27	E	1695	1695	2.28
28	E	1680	1680	1.03
28	E	1680	1680	0.99
29	E	1591	1591	5.55
29	E	1591	1591	5.56
30	E	1518	1518	28.49
30	E	1518	1518	28.56
31	E	1424	1424	10.75
31	E	1424	1424	10.80
32	E	1336	1336	5.00
32	E	1336	1336	5.03
33	E	1193	1193	3.22
33	E	1193	1193	3.18
34	E	1188	1188	4.71
34	E	1188	1188	4.65
35	E	1022	1022	0.96
35	E	1022	1022	0.96
36	E	872	872	3.09
36	E	872	872	3.09
37	E	499	499	2.13
37	E	499	499	2.12
38	E	281	281	0.75
38	E	281	281	0.76
39	E	220	220	0.08
39	E	220	220	0.09
40	E	96	96	0.38
40	E	96	96	0.37

Unscaled Zero Point Vibrational Energy (zpe) 50332.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 50332.3 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 M06-2X/STO-3G

A	B	C
0.07583	0.07583	0.04214

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

Geometric Data calculated at M06-2X/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.154
C2	0.371	1.363	-0.377
C3	0.994	-1.003	-0.377
C4	-1.366	-0.360	-0.377
C5	-0.405	2.494	0.336
C6	2.362	-0.896	0.336
C7	-1.957	-1.598	0.336
H8	1.444	1.506	-0.187
H9	0.215	1.430	-1.471
H10	0.582	-2.003	-0.187
H11	1.130	-0.901	-1.471
H12	-2.026	0.498	-0.187
H13	-1.346	-0.528	-1.471
H14	-1.470	2.475	0.084
H15	-0.302	2.389	1.421
H16	0.000	3.466	0.035
H17	2.878	0.036	0.084
H18	2.220	-0.933	1.421
H19	3.002	-1.733	0.035
H20	-1.408	-2.510	0.084
H21	-1.918	-1.456	1.421
H22	-3.002	-1.733	0.035

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		1.5089	1.5089	1.5089	2.5331	2.5331	2.5331	2.1139	2.1750	2.1139	2.1750	2.1139	2.1750	2.8790	2.7215	3.4684	2.8790	2.7215	3.4684	2.8790	2.7215	3.4684
C2	1.5089		2.4463	2.4463	1.5463	3.0942	3.8334	1.0986	1.1071	3.3780	2.6266	2.5558	2.7788	2.1997	2.1773	2.1756	2.8734	3.4531	4.0835	4.2870	4.0523	4.5972
C3	1.5089	2.4463		2.4463	3.8334	1.5463	3.0942	2.5558	2.7788	1.0986	1.1071	3.3780	2.6266	4.2870	4.0523	4.5972	2.1997	2.1773	2.1756	2.8734	3.4531	4.0835
C4	1.5089	2.4463	2.4463		3.0942	3.8334	1.5463	3.3780	2.6266	2.5558	2.7788	1.0986	1.1071	2.8734	3.4531	4.0835	4.2870	4.0523	4.5972	2.1997	2.1773	2.1756
C5	2.5331	1.5463	3.8334	3.0942		4.3761	4.3761	2.1607	2.1870	4.6339	4.1414	2.6242	3.6448	1.0945	1.0950	1.0958	4.1091	4.4515	5.4375	5.1098	4.3667	4.9701
C6	2.5331	3.0942	1.5463	3.8334	4.3761		4.3761	2.6242	3.6448	2.1607	2.1870	4.6339	4.1414	5.1098	4.3667	4.9701	1.0945	1.0950	1.0958	4.1091	4.4515	5.4375
C7	2.5331	3.8334	3.0942	1.5463	4.3761	4.3761		4.6339	4.1414	2.6242	3.6448	2.1607	2.1870	4.1091	4.4515	5.4375	5.1098	4.3667	4.9701	1.0945	1.0950	1.0958
H8	2.1139	1.0986	2.5558	3.3780	2.1607	2.6242	4.6339		1.7786	3.6135	2.7461	3.6135	3.6836	3.0825	2.5327	2.4450	2.0715	3.0232	3.6012	4.9332	4.7607	5.5052
H9	2.1750	1.1071	2.7788	2.6266	2.1870	3.6448	4.1414	1.7786		3.6836	2.5043	2.7461	2.5043	2.5197	3.0908	2.5422	3.3838	4.2390	4.4764	4.5361	4.6093	4.7565
H10	2.1139	3.3780	1.0986	2.5558	4.6339	2.1607	2.6242	3.6135	3.6836		1.7786	3.6135	2.7461	4.9332	4.7607	5.5052	3.0825	2.5327	2.4450	2.0715	3.0232	3.6012
H11	2.1750	2.6266	1.1071	2.7788	4.1414	2.1870	3.6448	2.7461	2.5043	1.7786		3.6836	2.5043	4.5361	4.6093	4.7565	2.5197	3.0908	2.5422	3.3838	4.2390	4.4764
H12	2.1139	2.5558	3.3780	1.0986	2.6242	4.6339	2.1607	3.6135	2.7461	3.6135	3.6836		1.7786	2.0715	3.0232	3.6012	4.9332	4.7607	5.5052	3.0825	2.5327	2.4450
H13	2.1750	2.7788	2.6266	1.1071	3.6448	4.1414	2.1870	3.6836	2.5043	2.7461	2.5043	1.7786		3.3838	4.2390	4.4764	4.5361	4.6093	4.7565	2.5197	3.0908	2.5422
H14	2.8790	2.1997	4.2870	2.8734	1.0945	5.1098	4.1091	3.0825	2.5197	4.9332	4.5361	2.0715	3.3838		1.7779	1.7739	4.9852	5.1980	6.1405	4.9852	4.1759	4.4783
H15	2.7215	2.1773	4.0523	3.4531	1.0950	4.3667	4.4515	2.5327	3.0908	4.7607	4.6093	3.0232	4.2390	1.7779		1.7811	4.1759	4.1714	5.4618	5.1980	4.1714	5.1195
H16	3.4684	2.1756	4.5972	4.0835	1.0958	4.9701	5.4375	2.4450	2.5422	5.5052	4.7565	3.6012	4.4764	1.7739	1.7811		4.4783	5.1195	6.0040	6.1405	5.4618	6.0040
H17	2.8790	2.8734	2.1997	4.2870	4.1091	1.0945	5.1098	2.0715	3.3838	3.0825	2.5197	4.9332	4.5361	4.9852	4.1759	4.4783		1.7779	1.7739	4.9852	5.1980	6.1405
H18	2.7215	3.4531	2.1773	4.0523	4.4515	1.0950	4.3667	3.0232	4.2390	2.5327	3.0908	4.7607	4.6093	5.1980	4.1714	5.1195	1.7779		1.7811	4.1759	4.1714	5.4618
H19	3.4684	4.0835	2.1756	4.5972	5.4375	1.0958	4.9701	3.6012	4.4764	2.4450	2.5422	5.5052	4.7565	6.1405	5.4618	6.0040	1.7739	1.7811		4.4783	5.1195	6.0040
H20	2.8790	4.2870	2.8734	2.1997	5.1098	4.1091	1.0945	4.9332	4.5361	2.0715	3.3838	3.0825	2.5197	4.9852	5.1980	6.1405	4.9852	4.1759	4.4783		1.7779	1.7739
H21	2.7215	4.0523	3.4531	2.1773	4.3667	4.4515	1.0950	4.7607	4.6093	3.0232	4.2390	2.5327	3.0908	4.1759	4.1714	5.4618	5.1980	4.1714	5.1195	1.7779		1.7811
H22	3.4684	4.5972	4.0835	2.1756	4.9701	5.4375	1.0958	5.5052	4.7565	3.6012	4.4764	2.4450	2.5422	4.4783	5.1195	6.0040	6.1405	5.4618	6.0040	1.7739	1.7811

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.012	N1	C2	H8	107.289
N1	C2	H9	111.572	N1	C3	C6	112.012
N1	C3	H10	107.289	N1	C3	H11	111.572
N1	C4	C7	112.012	N1	C4	H12	107.289
N1	C4	H13	111.572	C2	N1	C3	108.320
C2	N1	C4	108.320	C2	C5	H14	111.673
C2	C5	H15	109.864	C2	C5	H16	109.690
C3	N1	C4	108.320	C3	C6	H17	111.673
C3	C6	H18	109.864	C3	C6	H19	109.690
C4	C7	H20	111.673	C4	C7	H21	109.864
C4	C7	H22	109.690	C5	C2	H8	108.376
C5	C2	H9	109.919	C6	C3	H10	108.376
C6	C3	H11	109.919	C7	C4	H12	108.376
C7	C4	H13	109.919	H8	C2	H9	107.483
H10	C3	H11	107.483	H12	C4	H13	107.483
H14	C5	H15	108.590	H14	C5	H16	108.179
H15	C5	H16	108.781	H17	C6	H18	108.590
H17	C6	H19	108.179	H18	C6	H19	108.781
H20	C7	H21	108.590	H20	C7	H22	108.179
H21	C7	H22	108.781

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.249
2	C	-0.052
3	C	-0.052
4	C	-0.052
5	C	-0.211
6	C	-0.211
7	C	-0.211
8	H	0.073
9	H	0.055
10	H	0.073
11	H	0.055
12	H	0.073
13	H	0.055
14	H	0.068
15	H	0.079
16	H	0.071
17	H	0.068
18	H	0.079
19	H	0.071
20	H	0.068
21	H	0.079
22	H	0.071

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	-1.043	1.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.904	0.000	0.000
y	0.000	-42.904	0.000
z	0.000	0.000	-44.769

Traceless
	x	y	z
x	0.933	0.000	0.000
y	0.000	0.933	0.000
z	0.000	0.000	-1.865

Polar
3z²-r²	-3.730
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	6.083	0.002	0.000
y	0.002	6.084	0.001
z	0.000	0.001	4.669

<r²> (average value of r²) Å²

<r²>	293.059
(<r²>)^1/2	17.119

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: M06-2X/STO-3G

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: M06-2X/STO-3G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)