CCCBDB calculation results Page

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

Energy calculated at M06-2X/cc-pVDZ

	hartrees
Energy at 0K	-292.270454
Energy at 298.15K	-292.287651
HF Energy	-292.270454
Nuclear repulsion energy	336.925203

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3152	3152	37.56
2	A	3140	3140	3.54
3	A	3116	3116	0.56
4	A	3060	3060	7.36
5	A	2970	2970	197.61
6	A	1493	1493	13.76
7	A	1465	1465	0.50
8	A	1458	1458	3.00
9	A	1419	1419	14.52
10	A	1381	1381	1.10
11	A	1315	1315	5.84
12	A	1169	1169	13.61
13	A	1090	1090	0.61
14	A	1055	1055	12.36
15	A	817	817	0.27
16	A	768	768	11.08
17	A	451	451	3.56
18	A	313	313	0.87
19	A	188	188	0.29
20	A	96	96	0.02
21	E	3153	3153	30.35
21	E	3153	3153	30.23
22	E	3143	3143	39.77
22	E	3143	3143	40.02
23	E	3114	3114	18.23
23	E	3114	3114	18.17
24	E	3060	3060	25.11
24	E	3060	3060	25.17
25	E	2963	2963	13.46
25	E	2963	2963	13.61
26	E	1487	1487	4.91
26	E	1487	1487	4.89
27	E	1474	1474	1.11
27	E	1474	1474	1.13
28	E	1460	1460	2.08
28	E	1460	1460	2.05
29	E	1415	1415	30.63
29	E	1415	1415	30.55
30	E	1378	1378	1.79
30	E	1378	1378	1.74
31	E	1324	1324	24.89
31	E	1324	1324	24.68
32	E	1247	1247	23.60
32	E	1246	1246	23.36
33	E	1117	1117	15.55
33	E	1117	1117	15.46
34	E	1097	1097	5.64
34	E	1097	1097	5.61
35	E	942	942	0.87
35	E	942	942	0.86
36	E	800	800	3.25
36	E	800	800	3.28
37	E	480	480	2.32
37	E	480	480	2.33
38	E	320	320	0.52
38	E	320	320	0.51
39	E	211	211	0.05
39	E	211	211	0.05
40	E	91	91	0.17
40	E	91	91	0.17

Unscaled Zero Point Vibrational Energy (zpe) 45231.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 45231.3 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/cc-pVDZ

A	B	C
0.07750	0.07750	0.04448

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

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

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.008
C2	0.337	1.349	-0.441
C3	1.000	-0.966	-0.441
C4	-1.337	-0.383	-0.441
C5	-0.294	2.428	0.428
C6	2.250	-0.959	0.428
C7	-1.956	-1.469	0.428
H8	1.430	1.461	-0.398
H9	0.053	1.492	-1.507
H10	0.550	-1.969	-0.398
H11	1.266	-0.792	-1.507
H12	-1.980	0.508	-0.398
H13	-1.319	-0.700	-1.507
H14	-1.393	2.380	0.411
H15	0.031	2.306	1.471
H16	0.000	3.429	0.080
H17	2.758	0.016	0.411
H18	1.981	-1.180	1.471
H19	2.969	-1.714	0.080
H20	-1.365	-2.396	0.411
H21	-2.012	-1.126	1.471
H22	-2.969	-1.714	0.080

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		1.4615	1.4615	1.4615	2.4818	2.4818	2.4818	2.0840	2.1277	2.0840	2.1277	2.0840	2.1277	2.7868	2.7305	3.4294	2.7868	2.7305	3.4294	2.7868	2.7305	3.4294
C2	1.4615		2.4088	2.4088	1.5225	3.1217	3.7356	1.0995	1.1129	3.3251	2.5662	2.4653	2.8426	2.1862	2.1593	2.1699	2.8916	3.5713	4.0727	4.2011	3.9114	4.5374
C3	1.4615	2.4088		2.4088	3.7356	1.5225	3.1217	2.4653	2.8426	1.0995	1.1129	3.3251	2.5662	4.2011	3.9114	4.5374	2.1862	2.1593	2.1699	2.8916	3.5713	4.0726
C4	1.4615	2.4088	2.4088		3.1217	3.7356	1.5225	3.3251	2.5662	2.4653	2.8426	1.0995	1.1129	2.8916	3.5713	4.0726	4.2011	3.9114	4.5374	2.1862	2.1593	2.1699
C5	2.4818	1.5225	3.7356	3.1217		4.2366	4.2366	2.1428	2.1778	4.5528	4.0682	2.6853	3.8191	1.0997	1.0990	1.0996	3.8900	4.3911	5.2853	4.9418	4.0828	4.9435
C6	2.4818	3.1217	1.5225	3.7356	4.2366		4.2366	2.6853	3.8191	2.1428	2.1778	4.5528	4.0682	4.9418	4.0828	4.9435	1.0997	1.0990	1.0996	3.8900	4.3911	5.2853
C7	2.4818	3.7356	3.1217	1.5225	4.2366	4.2366		4.5528	4.0682	2.6853	3.8191	2.1428	2.1778	3.8900	4.3911	5.2853	4.9418	4.0828	4.9435	1.0997	1.0990	1.0996
H8	2.0840	1.0995	2.4653	3.3251	2.1428	2.6853	4.5528		1.7688	3.5405	2.5163	3.5405	3.6684	3.0768	2.4824	2.4791	2.1219	3.2813	3.5606	4.8311	4.6936	5.4463
H9	2.1277	1.1129	2.8426	2.5662	2.1778	3.8191	4.0682	1.7688		3.6684	2.5864	2.5163	2.5864	2.5605	3.0873	2.5041	3.6295	4.4416	4.6160	4.5616	4.4708	4.6834
H10	2.0840	3.3251	1.0995	2.4653	4.5528	2.1428	2.6853	3.5405	3.6684		1.7688	3.5405	2.5163	4.8311	4.6936	5.4463	3.0768	2.4824	2.4791	2.1219	3.2813	3.5606
H11	2.1277	2.5662	1.1129	2.8426	4.0682	2.1778	3.8191	2.5163	2.5864	1.7688		3.6684	2.5864	4.5616	4.4708	4.6834	2.5605	3.0873	2.5041	3.6295	4.4416	4.6160
H12	2.0840	2.4653	3.3251	1.0995	2.6853	4.5528	2.1428	3.5405	2.5163	3.5405	3.6684		1.7688	2.1219	3.2813	3.5606	4.8311	4.6936	5.4463	3.0768	2.4824	2.4791
H13	2.1277	2.8426	2.5662	1.1129	3.8191	4.0682	2.1778	3.6684	2.5864	2.5163	2.5864	1.7688		3.6295	4.4416	4.6160	4.5616	4.4708	4.6834	2.5605	3.0873	2.5041
H14	2.7868	2.1862	4.2011	2.8916	1.0997	4.9418	3.8900	3.0768	2.5605	4.8311	4.5616	2.1219	3.6295		1.7769	1.7746	4.7763	5.0178	5.9918	4.7763	3.7146	4.3999
H15	2.7305	2.1593	3.9114	3.5713	1.0990	4.0828	4.3911	2.4824	3.0873	4.6936	4.4708	3.2813	4.4416	1.7769		1.7883	3.7146	3.9936	5.1699	5.0178	3.9936	5.2056
H16	3.4294	2.1699	4.5374	4.0726	1.0996	4.9435	5.2853	2.4791	2.5041	5.4463	4.6834	3.5606	4.6160	1.7746	1.7883		4.3999	5.2056	5.9387	5.9918	5.1699	5.9387
H17	2.7868	2.8916	2.1862	4.2011	3.8900	1.0997	4.9418	2.1219	3.6295	3.0768	2.5605	4.8311	4.5616	4.7763	3.7146	4.3999		1.7769	1.7746	4.7763	5.0178	5.9918
H18	2.7305	3.5713	2.1593	3.9114	4.3911	1.0990	4.0828	3.2813	4.4416	2.4824	3.0873	4.6936	4.4708	5.0178	3.9936	5.2056	1.7769		1.7883	3.7146	3.9936	5.1699
H19	3.4294	4.0727	2.1699	4.5374	5.2853	1.0996	4.9435	3.5606	4.6160	2.4791	2.5041	5.4463	4.6834	5.9918	5.1699	5.9387	1.7746	1.7883		4.3999	5.2056	5.9387
H20	2.7868	4.2011	2.8916	2.1862	4.9418	3.8900	1.0997	4.8311	4.5616	2.1219	3.6295	3.0768	2.5605	4.7763	5.0178	5.9918	4.7763	3.7146	4.3999		1.7769	1.7746
H21	2.7305	3.9114	3.5713	2.1593	4.0828	4.3911	1.0990	4.6936	4.4708	3.2813	4.4416	2.4824	3.0873	3.7146	3.9936	5.1699	5.0178	3.9936	5.2056	1.7769		1.7883
H22	3.4294	4.5374	4.0726	2.1699	4.9435	5.2853	1.0996	5.4463	4.6834	3.5606	4.6160	2.4791	2.5041	4.3999	5.2056	5.9387	5.9918	5.1699	5.9387	1.7746	1.7883

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.533	N1	C2	H8	108.096
N1	C2	H9	110.752	N1	C3	C6	112.533
N1	C3	H10	108.097	N1	C3	H11	110.752
N1	C4	C7	112.533	N1	C4	H12	108.096
N1	C4	H13	110.752	C2	N1	C3	110.996
C2	N1	C4	110.996	C2	C5	H14	111.954
C2	C5	H15	109.855	C2	C5	H16	110.655
C3	N1	C4	110.996	C3	C6	H17	111.954
C3	C6	H18	109.855	C3	C6	H19	110.655
C4	C7	H20	111.954	C4	C7	H21	109.855
C4	C7	H22	110.655	C5	C2	H8	108.542
C5	C2	H9	110.495	C6	C3	H10	108.542
C6	C3	H11	110.495	C7	C4	H12	108.542
C7	C4	H13	110.495	H8	C2	H9	106.164
H10	C3	H11	106.164	H12	C4	H13	106.164
H14	C5	H15	107.831	H14	C5	H16	107.586
H15	C5	H16	108.855	H17	C6	H18	107.831
H17	C6	H19	107.586	H18	C6	H19	108.855
H20	C7	H21	107.831	H20	C7	H22	107.586
H21	C7	H22	108.855

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.308
2	C	-0.004
3	C	-0.004
4	C	-0.004
5	C	-0.053
6	C	-0.053
7	C	-0.053
8	H	0.028
9	H	0.010
10	H	0.028
11	H	0.010
12	H	0.028
13	H	0.010
14	H	0.038
15	H	0.046
16	H	0.036
17	H	0.038
18	H	0.046
19	H	0.036
20	H	0.038
21	H	0.046
22	H	0.036

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	-0.496	0.496
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.323	0.000	0.000
y	0.000	-46.323	0.000
z	0.000	0.000	-48.879

Traceless
	x	y	z
x	1.278	0.000	0.000
y	0.000	1.278	0.000
z	0.000	0.000	-2.556

Polar
3z²-r²	-5.112
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	12.093	-0.002	0.004
y	-0.002	12.077	-0.006
z	0.004	-0.006	10.326

<r²> (average value of r²) Å²

<r²>	286.334
(<r²>)^1/2	16.921

All results from a given calculation for C₆H₁₅N (triethylamine)

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

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)