CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-121G*

	hartrees
Energy at 0K	-52.843233
Energy at 298.15K	-52.860211
HF Energy	-52.843233
Nuclear repulsion energy	191.403110

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 B3LYP/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3095	3000	86.40
2	A	3079	2985	6.94
3	A	3065	2971	0.30
4	A	3016	2924	9.66
5	A	2910	2821	264.82
6	A	1526	1479	9.50
7	A	1500	1454	2.06
8	A	1497	1451	1.40
9	A	1422	1379	15.38
10	A	1402	1359	0.50
11	A	1316	1275	5.42
12	A	1164	1128	9.44
13	A	1082	1049	3.03
14	A	1011	980	5.76
15	A	803	778	0.09
16	A	741	718	12.83
17	A	431	418	3.20
18	A	294	285	0.93
19	A	190	184	0.63
20	A	90	88	0.02
21	E	3097	3002	60.04
21	E	3097	3002	60.04
22	E	3085	2990	74.76
22	E	3085	2990	74.81
23	E	3060	2966	19.45
23	E	3060	2966	19.47
24	E	3016	2924	42.80
24	E	3016	2924	42.80
25	E	2895	2807	20.51
25	E	2895	2807	20.53
26	E	1520	1474	4.54
26	E	1520	1474	4.54
27	E	1508	1462	2.12
27	E	1508	1462	2.12
28	E	1494	1449	2.02
28	E	1494	1449	2.03
29	E	1421	1377	19.29
29	E	1421	1377	19.30
30	E	1390	1347	8.98
30	E	1390	1347	8.98
31	E	1324	1283	23.91
31	E	1324	1283	23.91
32	E	1227	1189	18.46
32	E	1227	1189	18.45
33	E	1094	1060	8.11
33	E	1094	1060	8.11
34	E	1072	1039	32.10
34	E	1072	1039	32.09
35	E	914	886	1.61
35	E	914	886	1.61
36	E	790	766	3.03
36	E	790	766	3.03
37	E	466	451	1.88
37	E	466	451	1.88
38	E	305	295	0.31
38	E	305	295	0.31
39	E	210	204	0.03
39	E	210	204	0.03
40	E	84	81	0.20
40	E	84	81	0.20

Unscaled Zero Point Vibrational Energy (zpe) 44787.0 cm^-1
Scaled (by 0.9694) Zero Point Vibrational Energy (zpe) 43416.5 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 B3LYP/CEP-121G*

A	B	C
0.07535	0.07535	0.04316

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

Geometric Data calculated at B3LYP/CEP-121G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.002
C2	-0.334	1.372	0.445
C3	-1.021	-0.975	0.445
C4	1.355	-0.396	0.445
C5	0.302	2.466	-0.435
C6	-2.287	-0.971	-0.435
C7	1.984	-1.495	-0.435
H8	-1.423	1.489	0.399
H9	-0.052	1.527	1.508
H10	-0.578	-1.977	0.399
H11	-1.297	-0.808	1.508
H12	2.001	0.488	0.399
H13	1.348	-0.719	1.508
H14	1.399	2.430	-0.418
H15	-0.022	2.353	-1.476
H16	0.000	3.461	-0.080
H17	-2.804	-0.003	-0.418
H18	-2.026	-1.196	-1.476
H19	-2.997	-1.731	-0.080
H20	1.405	-2.427	-0.418
H21	2.049	-1.157	-1.476
H22	2.997	-1.731	-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		1.4797	1.4797	1.4797	2.5226	2.5226	2.5226	2.0979	2.1453	2.0979	2.1453	2.0979	2.1453	2.8352	2.7784	3.4621	2.8352	2.7784	3.4621	2.8352	2.7784	3.4621
C2	1.4797		2.4451	2.4451	1.5421	3.1742	3.7905	1.0964	1.1105	3.3580	2.6089	2.4976	2.8860	2.2068	2.1798	2.1805	2.9555	3.6256	4.1221	4.2656	3.9702	4.5825
C3	1.4797	2.4451		2.4451	3.7905	1.5421	3.1742	2.4976	2.8860	1.0964	1.1105	3.3580	2.6089	4.2656	3.9702	4.5825	2.2068	2.1798	2.1805	2.9555	3.6256	4.1221
C4	1.4797	2.4451	2.4451		3.1742	3.7905	1.5421	3.3580	2.6089	2.4976	2.8860	1.0964	1.1105	2.9555	3.6256	4.1221	4.2656	3.9702	4.5825	2.2068	2.1798	2.1805
C5	2.5226	1.5421	3.7905	3.1742		4.3034	4.3034	2.1510	2.1867	4.6058	4.1294	2.7376	3.8745	1.0974	1.0967	1.0987	3.9682	4.4626	5.3503	5.0153	4.1544	5.0000
C6	2.5226	3.1742	1.5421	3.7905	4.3034		4.3034	2.7376	3.8745	2.1510	2.1867	4.6058	4.1294	5.0153	4.1544	5.0000	1.0974	1.0967	1.0987	3.9682	4.4626	5.3503
C7	2.5226	3.7905	3.1742	1.5421	4.3034	4.3034		4.6058	4.1294	2.7376	3.8745	2.1510	2.1867	3.9682	4.4626	5.3503	5.0153	4.1544	5.0000	1.0974	1.0967	1.0987
H8	2.0979	1.0964	2.4976	3.3580	2.1510	2.7376	4.6058		1.7646	3.5681	2.5544	3.5681	3.7132	3.0851	2.4945	2.4786	2.1911	3.3297	3.6159	4.8989	4.7509	5.4900
H9	2.1453	1.1105	2.8860	2.6089	2.1867	3.8745	4.1294	1.7646		3.7132	2.6463	2.5544	2.6463	2.5749	3.0964	2.5034	3.6915	4.4963	4.6704	4.6327	4.5297	4.7361
H10	2.0979	3.3580	1.0964	2.4976	4.6058	2.1510	2.7376	3.5681	3.7132		1.7646	3.5681	2.5544	4.8989	4.7509	5.4900	3.0851	2.4945	2.4786	2.1911	3.3297	3.6159
H11	2.1453	2.6089	1.1105	2.8860	4.1294	2.1867	3.8745	2.5544	2.6463	1.7646		3.7132	2.6463	4.6327	4.5297	4.7361	2.5749	3.0964	2.5034	3.6915	4.4963	4.6704
H12	2.0979	2.4976	3.3580	1.0964	2.7376	4.6058	2.1510	3.5681	2.5544	3.5681	3.7132		1.7646	2.1911	3.3297	3.6159	4.8989	4.7509	5.4900	3.0851	2.4945	2.4786
H13	2.1453	2.8860	2.6089	1.1105	3.8745	4.1294	2.1867	3.7132	2.6463	2.5544	2.6463	1.7646		3.6915	4.4963	4.6704	4.6327	4.5297	4.7361	2.5749	3.0964	2.5034
H14	2.8352	2.2068	4.2656	2.9555	1.0974	5.0153	3.9682	3.0851	2.5749	4.8989	4.6327	2.1911	3.6915		1.7736	1.7705	4.8564	5.0986	6.0623	4.8564	3.7955	4.4697
H15	2.7784	2.1798	3.9702	3.6256	1.0967	4.1544	4.4626	2.4945	3.0964	4.7509	4.5297	3.3297	4.4963	1.7736		1.7825	3.7955	4.0749	5.2412	5.0986	4.0749	5.2667
H16	3.4621	2.1805	4.5825	4.1221	1.0987	5.0000	5.3503	2.4786	2.5034	5.4900	4.7361	3.6159	4.6704	1.7705	1.7825		4.4697	5.2667	5.9948	6.0623	5.2412	5.9948
H17	2.8352	2.9555	2.2068	4.2656	3.9682	1.0974	5.0153	2.1911	3.6915	3.0851	2.5749	4.8989	4.6327	4.8564	3.7955	4.4697		1.7736	1.7705	4.8564	5.0986	6.0623
H18	2.7784	3.6256	2.1798	3.9702	4.4626	1.0967	4.1544	3.3297	4.4963	2.4945	3.0964	4.7509	4.5297	5.0986	4.0749	5.2667	1.7736		1.7825	3.7955	4.0749	5.2412
H19	3.4621	4.1221	2.1805	4.5825	5.3503	1.0987	5.0000	3.6159	4.6704	2.4786	2.5034	5.4900	4.7361	6.0623	5.2412	5.9948	1.7705	1.7825		4.4697	5.2667	5.9948
H20	2.8352	4.2656	2.9555	2.2068	5.0153	3.9682	1.0974	4.8989	4.6327	2.1911	3.6915	3.0851	2.5749	4.8564	5.0986	6.0623	4.8564	3.7955	4.4697		1.7736	1.7705
H21	2.7784	3.9702	3.6256	2.1798	4.1544	4.4626	1.0967	4.7509	4.5297	3.3297	4.4963	2.4945	3.0964	3.7955	4.0749	5.2412	5.0986	4.0749	5.2667	1.7736		1.7825
H22	3.4621	4.5825	4.1221	2.1805	5.0000	5.3503	1.0987	5.4900	4.7361	3.6159	4.6704	2.4786	2.5034	4.4697	5.2667	5.9948	6.0623	5.2412	5.9948	1.7705	1.7825

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.182	N1	C2	H8	108.130
N1	C2	H9	111.037	N1	C3	C6	113.182
N1	C3	H10	108.130	N1	C3	H11	111.037
N1	C4	C7	113.182	N1	C4	H12	108.130
N1	C4	H13	111.037	C2	N1	C3	111.426
C2	N1	C4	111.426	C2	C5	H14	112.368
C2	C5	H15	110.254	C2	C5	H16	110.193
C3	N1	C4	111.426	C3	C6	H17	112.368
C3	C6	H18	110.254	C3	C6	H19	110.193
C4	C7	H20	112.368	C4	C7	H21	110.254
C4	C7	H22	110.193	C5	C2	H8	108.030
C5	C2	H9	109.982	C6	C3	H10	108.030
C6	C3	H11	109.982	C7	C4	H12	108.030
C7	C4	H13	109.982	H8	C2	H9	106.174
H10	C3	H11	106.174	H12	C4	H13	106.174
H14	C5	H15	107.866	H14	C5	H16	107.462
H15	C5	H16	108.571	H17	C6	H18	107.866
H17	C6	H19	107.462	H18	C6	H19	108.571
H20	C7	H21	107.866	H20	C7	H22	107.462
H21	C7	H22	108.571

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G* Charges (e)

Number	Element	Mulliken
1	N	-0.056
2	C	-0.234
3	C	-0.234
4	C	-0.234
5	C	-0.500
6	C	-0.500
7	C	-0.500
8	H	0.153
9	H	0.127
10	H	0.153
11	H	0.127
12	H	0.153
13	H	0.127
14	H	0.153
15	H	0.163
16	H	0.155
17	H	0.153
18	H	0.163
19	H	0.155
20	H	0.153
21	H	0.163
22	H	0.155

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	0.607	0.607
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.967	0.000	0.000
y	0.000	-46.967	0.000
z	0.000	0.000	-49.528

Traceless
	x	y	z
x	1.281	0.000	0.000
y	0.000	1.281	0.000
z	0.000	0.000	-2.561

Polar
3z²-r²	-5.123
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	13.011	-0.001	0.000
y	-0.001	13.010	0.000
z	0.000	0.000	11.218

<r²> (average value of r²) Å²

<r²>	242.747
(<r²>)^1/2	15.580

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/CEP-121G*

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: B3LYP/CEP-121G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)