CCCBDB calculation results Page

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

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-292.367899
Energy at 298.15K	-292.385147
HF Energy	-292.367899
Nuclear repulsion energy	337.758247

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3137	2996	28.28
2	A	3129	2988	11.08
3	A	3109	2970	0.12
4	A	3058	2920	8.43
5	A	2970	2837	174.38
6	A	1521	1453	13.65
7	A	1497	1429	1.11
8	A	1491	1424	1.19
9	A	1425	1361	16.02
10	A	1406	1343	1.02
11	A	1326	1266	6.48
12	A	1180	1127	11.70
13	A	1099	1049	1.85
14	A	1050	1003	9.31
15	A	820	783	0.28
16	A	767	733	10.35
17	A	451	430	3.27
18	A	315	301	0.90
19	A	187	179	0.48
20	A	95	90	0.02
21	E	3142	3001	42.85
21	E	3142	3001	42.66
22	E	3131	2990	21.03
22	E	3131	2990	20.94
23	E	3105	2966	12.75
23	E	3105	2966	12.79
24	E	3058	2920	21.83
24	E	3058	2920	21.80
25	E	2965	2832	13.28
25	E	2965	2832	13.26
26	E	1517	1449	5.83
26	E	1517	1449	5.82
27	E	1504	1436	0.79
27	E	1504	1436	0.81
28	E	1492	1425	2.12
28	E	1492	1425	2.14
29	E	1423	1360	22.48
29	E	1423	1360	22.36
30	E	1397	1334	1.76
30	E	1396	1334	1.73
31	E	1336	1276	20.17
31	E	1336	1276	20.09
32	E	1251	1195	24.20
32	E	1250	1194	23.90
33	E	1117	1067	18.90
33	E	1117	1066	18.65
34	E	1104	1054	9.07
34	E	1104	1054	9.21
35	E	940	898	1.04
35	E	940	898	1.04
36	E	806	770	3.04
36	E	806	770	3.06
37	E	482	460	1.97
37	E	482	460	1.98
38	E	322	307	0.48
38	E	321	307	0.48
39	E	210	201	0.04
39	E	210	201	0.04
40	E	93	89	0.22
40	E	93	89	0.22

Unscaled Zero Point Vibrational Energy (zpe) 45407.4 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 43368.6 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/cc-pVTZ

A	B	C
0.07771	0.07771	0.04456

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

Geometric Data calculated at M06-2X/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.004
C2	0.340	1.349	-0.440
C3	0.998	-0.969	-0.440
C4	-1.338	-0.380	-0.440
C5	-0.290	2.427	0.428
C6	2.247	-0.963	0.428
C7	-1.957	-1.465	0.428
H8	1.423	1.458	-0.396
H9	0.056	1.491	-1.496
H10	0.551	-1.962	-0.396
H11	1.263	-0.794	-1.496
H12	-1.974	0.504	-0.396
H13	-1.319	-0.697	-1.496
H14	-1.378	2.377	0.414
H15	0.039	2.310	1.460
H16	0.000	3.418	0.077
H17	2.748	0.005	0.414
H18	1.981	-1.189	1.460
H19	2.960	-1.709	0.077
H20	-1.370	-2.382	0.414
H21	-2.020	-1.121	1.460
H22	-2.960	-1.709	0.077

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		1.4602	1.4602	1.4602	2.4808	2.4808	2.4808	2.0766	2.1155	2.0766	2.1155	2.0766	2.1155	2.7784	2.7305	3.4185	2.7784	2.7305	3.4185	2.7784	2.7305	3.4185
C2	1.4602		2.4096	2.4096	1.5203	3.1196	3.7342	1.0896	1.1027	3.3176	2.5613	2.4644	2.8378	2.1768	2.1497	2.1592	2.8870	3.5693	4.0597	4.1922	3.9087	4.5284
C3	1.4602	2.4096		2.4096	3.7342	1.5203	3.1196	2.4644	2.8378	1.0896	1.1027	3.3176	2.5613	4.1922	3.9087	4.5284	2.1768	2.1497	2.1592	2.8870	3.5693	4.0597
C4	1.4602	2.4096	2.4096		3.1196	3.7342	1.5203	3.3176	2.5613	2.4644	2.8378	1.0896	1.1027	2.8870	3.5693	4.0597	4.1922	3.9087	4.5284	2.1768	2.1497	2.1592
C5	2.4808	1.5203	3.7342	3.1196		4.2337	4.2337	2.1337	2.1672	4.5439	4.0605	2.6865	3.8102	1.0895	1.0892	1.0901	3.8854	4.3926	5.2715	4.9291	4.0802	4.9353
C6	2.4808	3.1196	1.5203	3.7342	4.2337		4.2337	2.6865	3.8102	2.1337	2.1672	4.5439	4.0605	4.9291	4.0802	4.9353	1.0895	1.0892	1.0901	3.8854	4.3926	5.2715
C7	2.4808	3.7342	3.1196	1.5203	4.2337	4.2337		4.5439	4.0605	2.6865	3.8102	2.1337	2.1672	3.8854	4.3926	5.2715	4.9291	4.0802	4.9353	1.0895	1.0892	1.0901
H8	2.0766	1.0896	2.4644	3.3176	2.1337	2.6865	4.5439		1.7545	3.5292	2.5115	3.5292	3.6569	3.0578	2.4670	2.4678	2.1270	3.2805	3.5518	4.8173	4.6855	5.4282
H9	2.1155	1.1027	2.8378	2.5613	2.1672	3.8102	4.0605	1.7545		3.6569	2.5841	2.5115	2.5841	2.5479	3.0668	2.4880	3.6196	4.4293	4.5981	4.5478	4.4573	4.6700
H10	2.0766	3.3176	1.0896	2.4644	4.5439	2.1337	2.6865	3.5292	3.6569		1.7545	3.5292	2.5115	4.8174	4.6855	5.4282	3.0578	2.4670	2.4678	2.1270	3.2805	3.5518
H11	2.1155	2.5613	1.1027	2.8378	4.0605	2.1672	3.8102	2.5115	2.5841	1.7545		3.6569	2.5841	4.5478	4.4573	4.6700	2.5479	3.0668	2.4880	3.6196	4.4293	4.5981
H12	2.0766	2.4644	3.3176	1.0896	2.6865	4.5439	2.1337	3.5292	2.5115	3.5292	3.6569		1.7545	2.1270	3.2805	3.5518	4.8174	4.6855	5.4282	3.0578	2.4670	2.4678
H13	2.1155	2.8378	2.5613	1.1027	3.8102	4.0605	2.1672	3.6569	2.5841	2.5115	2.5841	1.7545		3.6196	4.4293	4.5981	4.5478	4.4573	4.6700	2.5479	3.0668	2.4880
H14	2.7784	2.1768	4.1922	2.8870	1.0895	4.9291	3.8854	3.0578	2.5479	4.8174	4.5478	2.1270	3.6196		1.7622	1.7592	4.7597	5.0094	5.9690	4.7597	3.7075	4.3947
H15	2.7305	2.1497	3.9087	3.5693	1.0892	4.0802	4.3926	2.4670	3.0668	4.6855	4.4573	3.2805	4.4293	1.7622		1.7719	3.7075	4.0016	5.1569	5.0094	4.0016	5.2014
H16	3.4185	2.1592	4.5284	4.0597	1.0901	4.9353	5.2715	2.4678	2.4880	5.4282	4.6700	3.5518	4.5981	1.7592	1.7719		4.3947	5.2014	5.9196	5.9690	5.1569	5.9196
H17	2.7784	2.8870	2.1768	4.1922	3.8854	1.0895	4.9291	2.1270	3.6196	3.0578	2.5479	4.8174	4.5478	4.7597	3.7075	4.3947		1.7622	1.7592	4.7597	5.0094	5.9690
H18	2.7305	3.5693	2.1497	3.9087	4.3926	1.0892	4.0802	3.2805	4.4293	2.4670	3.0668	4.6855	4.4573	5.0094	4.0016	5.2014	1.7622		1.7719	3.7075	4.0016	5.1569
H19	3.4185	4.0597	2.1592	4.5284	5.2715	1.0901	4.9353	3.5518	4.5981	2.4678	2.4880	5.4282	4.6700	5.9690	5.1569	5.9196	1.7592	1.7719		4.3947	5.2014	5.9196
H20	2.7784	4.1922	2.8870	2.1768	4.9291	3.8854	1.0895	4.8173	4.5478	2.1270	3.6196	3.0578	2.5479	4.7597	5.0094	5.9690	4.7597	3.7075	4.3947		1.7622	1.7592
H21	2.7305	3.9087	3.5693	2.1497	4.0802	4.3926	1.0892	4.6855	4.4573	3.2805	4.4293	2.4670	3.0668	3.7075	4.0016	5.1569	5.0094	4.0016	5.2014	1.7622		1.7719
H22	3.4185	4.5284	4.0597	2.1592	4.9353	5.2715	1.0901	5.4282	4.6700	3.5518	4.5981	2.4678	2.4880	4.3947	5.2014	5.9196	5.9690	5.1569	5.9196	1.7592	1.7719

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.658	N1	C2	H8	108.176
N1	C2	H9	110.489	N1	C3	C6	112.658
N1	C3	H10	108.176	N1	C3	H11	110.489
N1	C4	C7	112.658	N1	C4	H12	108.176
N1	C4	H13	110.489	C2	N1	C3	111.190
C2	N1	C4	111.190	C2	C5	H14	111.985
C2	C5	H15	109.827	C2	C5	H16	110.531
C3	N1	C4	111.190	C3	C6	H17	111.985
C3	C6	H18	109.827	C3	C6	H19	110.531
C4	C7	H20	111.985	C4	C7	H21	109.827
C4	C7	H22	110.531	C5	C2	H8	108.550
C5	C2	H9	110.407	C6	C3	H10	108.550
C6	C3	H11	110.407	C7	C4	H12	108.550
C7	C4	H13	110.407	H8	C2	H9	106.313
H10	C3	H11	106.313	H12	C4	H13	106.313
H14	C5	H15	107.968	H14	C5	H16	107.635
H15	C5	H16	108.793	H17	C6	H18	107.968
H17	C6	H19	107.635	H18	C6	H19	108.793
H20	C7	H21	107.968	H20	C7	H22	107.635
H21	C7	H22	108.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.183
2	C	-0.196
3	C	-0.196
4	C	-0.196
5	C	-0.336
6	C	-0.336
7	C	-0.336
8	H	0.138
9	H	0.116
10	H	0.138
11	H	0.116
12	H	0.138
13	H	0.116
14	H	0.111
15	H	0.120
16	H	0.108
17	H	0.111
18	H	0.120
19	H	0.108
20	H	0.111
21	H	0.120
22	H	0.108

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	-0.590	0.590
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.695	0.000	0.000
y	0.000	-46.695	0.000
z	0.000	0.000	-49.303

Traceless
	x	y	z
x	1.304	0.000	0.000
y	0.000	1.304	0.000
z	0.000	0.000	-2.608

Polar
3z²-r²	-5.215
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	12.847	0.000	0.005
y	0.000	12.836	-0.006
z	0.005	-0.006	11.052

<r²> (average value of r²) Å²

<r²>	285.811
(<r²>)^1/2	16.906

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: M06-2X/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)