CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-292.074034
Energy at 298.15K	-292.090935
HF Energy	-292.074034
Nuclear repulsion energy	334.874210

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3052	3024	56.07
2	A	3038	3010	0.04
3	A	3003	2976	0.01
4	A	2970	2943	11.11
5	A	2840	2814	231.50
6	A	1464	1450	12.16
7	A	1440	1427	4.19
8	A	1434	1421	0.63
9	A	1366	1354	17.22
10	A	1350	1338	1.27
11	A	1274	1263	4.38
12	A	1128	1117	9.90
13	A	1053	1044	1.43
14	A	1006	996	9.06
15	A	787	780	0.02
16	A	730	723	12.82
17	A	425	421	2.74
18	A	290	288	1.15
19	A	187	185	0.48
20	A	92	91	0.03
21	E	3051	3023	16.17
21	E	3051	3023	16.17
22	E	3040	3012	66.33
22	E	3040	3012	66.34
23	E	3004	2977	18.46
23	E	3004	2977	18.45
24	E	2970	2943	30.76
24	E	2970	2943	30.76
25	E	2827	2801	24.60
25	E	2827	2801	24.60
26	E	1459	1446	6.26
26	E	1459	1446	6.26
27	E	1450	1436	3.69
27	E	1450	1436	3.69
28	E	1434	1421	1.66
28	E	1434	1421	1.66
29	E	1364	1351	21.04
29	E	1364	1351	21.04
30	E	1342	1330	0.61
30	E	1342	1330	0.61
31	E	1280	1268	23.67
31	E	1280	1268	23.67
32	E	1194	1184	23.79
32	E	1194	1184	23.79
33	E	1067	1057	10.48
33	E	1067	1057	10.48
34	E	1058	1048	24.76
34	E	1058	1048	24.76
35	E	906	897	1.28
35	E	906	897	1.28
36	E	776	769	3.64
36	E	776	769	3.64
37	E	463	459	2.34
37	E	463	459	2.34
38	E	301	298	0.32
38	E	301	298	0.32
39	E	208	206	0.05
39	E	208	206	0.05
40	E	86	85	0.23
40	E	86	85	0.23

Unscaled Zero Point Vibrational Energy (zpe) 43741.8 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 43343.8 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 PBEPBE/6-311G**

A	B	C
0.07641	0.07641	0.04378

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

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

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.006
C2	-0.337	1.363	0.440
C3	-1.012	-0.974	0.440
C4	1.349	-0.389	0.440
C5	0.305	2.445	-0.430
C6	-2.270	-0.959	-0.430
C7	1.965	-1.487	-0.430
H8	-1.431	1.474	0.381
H9	-0.069	1.521	1.512
H10	-0.561	-1.976	0.381
H11	-1.283	-0.821	1.512
H12	1.992	0.503	0.381
H13	1.352	-0.700	1.512
H14	1.405	2.407	-0.397
H15	-0.004	2.323	-1.479
H16	0.000	3.446	-0.087
H17	-2.787	0.013	-0.397
H18	-2.010	-1.165	-1.479
H19	-2.985	-1.723	-0.087
H20	1.382	-2.420	-0.397
H21	2.014	-1.158	-1.479
H22	2.985	-1.723	-0.087

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		1.4697	1.4697	1.4697	2.5025	2.5025	2.5025	2.0883	2.1415	2.0883	2.1415	2.0883	2.1415	2.8161	2.7570	3.4477	2.8161	2.7570	3.4477	2.8161	2.7570	3.4477
C2	1.4697		2.4321	2.4321	1.5298	3.1437	3.7655	1.1011	1.1160	3.3474	2.6098	2.4837	2.8741	2.1964	2.1713	2.1753	2.9196	3.5875	4.1002	4.2391	3.9454	4.5649
C3	1.4697	2.4321		2.4321	3.7655	1.5298	3.1437	2.4837	2.8741	1.1011	1.1160	3.3474	2.6098	4.2391	3.9454	4.5649	2.1964	2.1713	2.1753	2.9196	3.5875	4.1002
C4	1.4697	2.4321	2.4321		3.1437	3.7655	1.5298	3.3474	2.6098	2.4837	2.8741	1.1011	1.1160	2.9196	3.5875	4.1002	4.2391	3.9454	4.5649	2.1964	2.1713	2.1753
C5	2.5025	1.5298	3.7655	3.1437		4.2681	4.2681	2.1484	2.1827	4.5779	4.1178	2.6977	3.8423	1.1011	1.1001	1.1014	3.9342	4.4149	5.3212	4.9835	4.1238	4.9676
C6	2.5025	3.1437	1.5298	3.7655	4.2681		4.2681	2.6977	3.8423	2.1484	2.1827	4.5779	4.1178	4.9835	4.1238	4.9676	1.1011	1.1001	1.1014	3.9342	4.4149	5.3212
C7	2.5025	3.7655	3.1437	1.5298	4.2681	4.2681		4.5779	4.1178	2.6977	3.8423	2.1484	2.1827	3.9342	4.4149	5.3212	4.9835	4.1238	4.9676	1.1011	1.1001	1.1014
H8	2.0883	1.1011	2.4837	3.3474	2.1484	2.6977	4.5779		1.7708	3.5582	2.5621	3.5582	3.7084	3.0852	2.4935	2.4818	2.1393	3.2796	3.5850	4.8666	4.7174	5.4718
H9	2.1415	1.1160	2.8741	2.6098	2.1827	3.8423	4.1178	1.7708		3.7084	2.6374	2.5621	2.6374	2.5688	3.0969	2.5034	3.6472	4.4636	4.6455	4.6133	4.5234	4.7338
H10	2.0883	3.3474	1.1011	2.4837	4.5779	2.1484	2.6977	3.5582	3.7084		1.7708	3.5582	2.5621	4.8666	4.7174	5.4718	3.0852	2.4935	2.4818	2.1393	3.2796	3.5850
H11	2.1415	2.6098	1.1160	2.8741	4.1178	2.1827	3.8423	2.5621	2.6374	1.7708		3.7084	2.6374	4.6133	4.5234	4.7338	2.5688	3.0969	2.5034	3.6472	4.4636	4.6455
H12	2.0883	2.4837	3.3474	1.1011	2.6977	4.5779	2.1484	3.5582	2.5621	3.5582	3.7084		1.7708	2.1393	3.2796	3.5850	4.8665	4.7174	5.4718	3.0852	2.4935	2.4818
H13	2.1415	2.8741	2.6098	1.1160	3.8423	4.1178	2.1827	3.7084	2.6374	2.5621	2.6374	1.7708		3.6472	4.4636	4.6455	4.6133	4.5234	4.7338	2.5688	3.0969	2.5034
H14	2.8161	2.1964	4.2391	2.9196	1.1011	4.9835	3.9342	3.0852	2.5688	4.8666	4.6133	2.1393	3.6472		1.7785	1.7745	4.8275	5.0589	6.0353	4.8275	3.7757	4.4333
H15	2.7570	2.1713	3.9454	3.5875	1.1001	4.1238	4.4149	2.4935	3.0969	4.7174	4.5234	3.2796	4.4636	1.7785		1.7888	3.7757	4.0237	5.2150	5.0589	4.0237	5.2194
H16	3.4477	2.1753	4.5649	4.1002	1.1014	4.9676	5.3212	2.4818	2.5034	5.4718	4.7338	3.5850	4.6455	1.7745	1.7888		4.4333	5.2194	5.9695	6.0353	5.2150	5.9695
H17	2.8161	2.9196	2.1964	4.2391	3.9342	1.1011	4.9835	2.1393	3.6472	3.0852	2.5688	4.8665	4.6133	4.8275	3.7757	4.4333		1.7785	1.7745	4.8275	5.0589	6.0353
H18	2.7570	3.5875	2.1713	3.9454	4.4149	1.1001	4.1238	3.2796	4.4636	2.4935	3.0969	4.7174	4.5234	5.0589	4.0237	5.2194	1.7785		1.7888	3.7757	4.0237	5.2150
H19	3.4477	4.1002	2.1753	4.5649	5.3212	1.1014	4.9676	3.5850	4.6455	2.4818	2.5034	5.4718	4.7338	6.0353	5.2150	5.9695	1.7745	1.7888		4.4333	5.2194	5.9695
H20	2.8161	4.2391	2.9196	2.1964	4.9835	3.9342	1.1011	4.8666	4.6133	2.1393	3.6472	3.0852	2.5688	4.8275	5.0589	6.0353	4.8275	3.7757	4.4333		1.7785	1.7745
H21	2.7570	3.9454	3.5875	2.1713	4.1238	4.4149	1.1001	4.7174	4.5234	3.2796	4.4636	2.4935	3.0969	3.7757	4.0237	5.2150	5.0589	4.0237	5.2194	1.7785		1.7888
H22	3.4477	4.5649	4.1002	2.1753	4.9676	5.3212	1.1014	5.4718	4.7338	3.5850	4.6455	2.4818	2.5034	4.4333	5.2194	5.9695	6.0353	5.2150	5.9695	1.7745	1.7888

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.069	N1	C2	H8	107.780
N1	C2	H9	111.093	N1	C3	C6	113.069
N1	C3	H10	107.780	N1	C3	H11	111.093
N1	C4	C7	113.069	N1	C4	H12	107.780
N1	C4	H13	111.093	C2	N1	C3	111.665
C2	N1	C4	111.665	C2	C5	H14	112.178
C2	C5	H15	110.230	C2	C5	H16	110.471
C3	N1	C4	111.665	C3	C6	H17	112.178
C3	C6	H18	110.230	C3	C6	H19	110.471
C4	C7	H20	112.178	C4	C7	H21	110.230
C4	C7	H22	110.471	C5	C2	H8	108.389
C5	C2	H9	110.191	C6	C3	H10	108.389
C6	C3	H11	110.191	C7	C4	H12	108.389
C7	C4	H13	110.191	H8	C2	H9	106.005
H10	C3	H11	106.005	H12	C4	H13	106.005
H14	C5	H15	107.797	H14	C5	H16	107.352
H15	C5	H16	108.686	H17	C6	H18	107.797
H17	C6	H19	107.352	H18	C6	H19	108.686
H20	C7	H21	107.797	H20	C7	H22	107.352
H21	C7	H22	108.686

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.312
2	C	-0.162
3	C	-0.162
4	C	-0.162
5	C	-0.308
6	C	-0.308
7	C	-0.308
8	H	0.122
9	H	0.101
10	H	0.122
11	H	0.101
12	H	0.122
13	H	0.101
14	H	0.111
15	H	0.125
16	H	0.115
17	H	0.111
18	H	0.125
19	H	0.115
20	H	0.111
21	H	0.125
22	H	0.115

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	0.480	0.480
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.948	0.000	0.000
y	0.000	-46.948	0.000
z	0.000	0.000	-49.674

Traceless
	x	y	z
x	1.363	0.000	0.000
y	0.000	1.363	0.000
z	0.000	0.000	-2.726

Polar
3z²-r²	-5.453
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	13.218	0.000	0.000
y	0.000	13.218	-0.000
z	0.000	-0.000	11.302

<r²> (average value of r²) Å²

<r²>	290.588
(<r²>)^1/2	17.047

All results from a given calculation for C₆H₁₅N (triethylamine)

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

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)