CCCBDB calculation results Page

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

Energy calculated at PBE1PBE/3-21G

	hartrees
Energy at 0K	-290.466269
Energy at 298.15K	-290.483358
HF Energy	-290.466269
Nuclear repulsion energy	335.479277

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 PBE1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3165	3039	39.54
2	A	3144	3020	0.02
3	A	3118	2995	0.88
4	A	3074	2952	3.59
5	A	2965	2848	162.06
6	A	1576	1514	12.65
7	A	1552	1490	5.76
8	A	1543	1482	0.01
9	A	1452	1395	9.75
10	A	1435	1379	13.22
11	A	1350	1296	1.13
12	A	1191	1144	10.70
13	A	1112	1068	4.85
14	A	1030	989	3.38
15	A	841	807	2.68
16	A	735	706	11.27
17	A	417	401	4.71
18	A	314	301	2.30
19	A	173	166	1.06
20	A	69	67	0.03
21	E	3165	3040	14.60
21	E	3165	3040	14.60
22	E	3149	3024	53.03
22	E	3149	3024	53.04
23	E	3116	2993	12.51
23	E	3116	2993	12.52
24	E	3074	2952	20.95
24	E	3074	2952	20.96
25	E	2955	2838	14.60
25	E	2955	2838	14.59
26	E	1570	1508	7.82
26	E	1570	1508	7.82
27	E	1559	1497	6.27
27	E	1559	1497	6.27
28	E	1546	1484	1.69
28	E	1546	1484	1.69
29	E	1449	1392	15.57
29	E	1449	1392	15.57
30	E	1419	1362	3.81
30	E	1419	1362	3.81
31	E	1351	1298	23.84
31	E	1351	1298	23.84
32	E	1253	1204	24.79
32	E	1253	1204	24.79
33	E	1127	1082	9.31
33	E	1127	1082	9.31
34	E	1101	1057	26.17
34	E	1101	1057	26.17
35	E	946	908	0.77
35	E	946	908	0.77
36	E	829	796	4.96
36	E	829	796	4.96
37	E	478	459	4.52
37	E	478	459	4.52
38	E	295	283	0.88
38	E	295	283	0.88
39	E	223	214	0.01
39	E	223	214	0.01
40	E	86	82	0.44
40	E	86	82	0.44

Unscaled Zero Point Vibrational Energy (zpe) 45817.1 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 44002.8 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 PBE1PBE/3-21G

A	B	C
0.07710	0.07710	0.04384

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

Geometric Data calculated at PBE1PBE/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.014
C2	0.355	1.367	-0.426
C3	1.006	-0.991	-0.426
C4	-1.362	-0.376	-0.426
C5	-0.361	2.433	0.409
C6	2.288	-0.904	0.409
C7	-1.927	-1.530	0.409
H8	1.435	1.486	-0.284
H9	0.149	1.515	-1.504
H10	0.570	-1.986	-0.284
H11	1.238	-0.886	-1.504
H12	-2.005	0.499	-0.284
H13	-1.386	-0.629	-1.504
H14	-1.445	2.413	0.250
H15	-0.162	2.246	1.468
H16	0.000	3.433	0.142
H17	2.813	0.045	0.250
H18	2.027	-0.983	1.468
H19	2.973	-1.717	0.142
H20	-1.368	-2.458	0.250
H21	-1.864	-1.264	1.468
H22	-2.973	-1.717	0.142

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		1.4795	1.4795	1.4795	2.4914	2.4914	2.4914	2.0873	2.1502	2.0873	2.1502	2.0873	2.1502	2.8228	2.6809	3.4358	2.8228	2.6809	3.4358	2.8228	2.6809	3.4358
C2	1.4795		2.4464	2.4464	1.5321	3.0966	3.7808	1.0951	1.1078	3.3625	2.6491	2.5184	2.8597	2.1894	2.1519	2.1724	2.8713	3.4501	4.0849	4.2494	3.9290	4.5730
C3	1.4795	2.4464		2.4464	3.7808	1.5321	3.0966	2.5184	2.8597	1.0951	1.1078	3.3625	2.6491	4.2494	3.9290	4.5730	2.1894	2.1519	2.1724	2.8713	3.4501	4.0849
C4	1.4795	2.4464	2.4464		3.0966	3.7808	1.5321	3.3625	2.6491	2.5184	2.8597	1.0951	1.1078	2.8713	3.4501	4.0850	4.2494	3.9290	4.5730	2.1894	2.1519	2.1724
C5	2.4914	1.5321	3.7808	3.0966		4.2609	4.2609	2.1453	2.1825	4.5689	4.1515	2.6309	3.7531	1.0954	1.0943	1.0962	3.9754	4.3005	5.3305	4.9964	4.1294	4.9109
C6	2.4914	3.0966	1.5321	3.7808	4.2609		4.2609	2.6309	3.7531	2.1453	2.1825	4.5689	4.1515	4.9964	4.1294	4.9109	1.0954	1.0943	1.0962	3.9754	4.3005	5.3305
C7	2.4914	3.7808	3.0966	1.5321	4.2609	4.2609		4.5689	4.1515	2.6309	3.7531	2.1453	2.1825	3.9754	4.3005	5.3305	4.9964	4.1294	4.9109	1.0954	1.0943	1.0962
H8	2.0873	1.0951	2.5184	3.3625	2.1453	2.6309	4.5689		1.7727	3.5781	2.6752	3.5781	3.7308	3.0720	2.4901	2.4557	2.0649	3.0853	3.5791	4.8680	4.6389	5.4656
H9	2.1502	1.1078	2.8597	2.6491	2.1825	3.7531	4.1515	1.7727		3.7308	2.6364	2.6752	2.6364	2.5351	3.0772	2.5326	3.5124	4.3129	4.5970	4.6003	4.5399	4.7856
H10	2.0873	3.3625	1.0951	2.5184	4.5689	2.1453	2.6309	3.5781	3.7308		1.7727	3.5781	2.6752	4.8680	4.6389	5.4656	3.0720	2.4901	2.4557	2.0649	3.0853	3.5791
H11	2.1502	2.6491	1.1078	2.8597	4.1515	2.1825	3.7531	2.6752	2.6364	1.7727		3.7308	2.6364	4.6003	4.5399	4.7856	2.5351	3.0772	2.5326	3.5124	4.3129	4.5970
H12	2.0873	2.5184	3.3625	1.0951	2.6309	4.5689	2.1453	3.5781	2.6752	3.5781	3.7308		1.7727	2.0649	3.0853	3.5791	4.8680	4.6389	5.4656	3.0720	2.4901	2.4557
H13	2.1502	2.8597	2.6491	1.1078	3.7531	4.1515	2.1825	3.7308	2.6364	2.6752	2.6364	1.7727		3.5124	4.3129	4.5970	4.6003	4.5399	4.7856	2.5351	3.0772	2.5326
H14	2.8228	2.1894	4.2494	2.8713	1.0954	4.9964	3.9754	3.0720	2.5351	4.8680	4.6003	2.0649	3.5124		1.7765	1.7720	4.8721	5.0069	6.0491	4.8721	3.8964	4.4052
H15	2.6809	2.1519	3.9290	3.4501	1.0943	4.1294	4.3005	2.4901	3.0772	4.6389	4.5399	3.0853	4.3129	1.7765		1.7872	3.8964	3.9012	5.2249	5.0069	3.9012	5.0366
H16	3.4358	2.1724	4.5730	4.0850	1.0962	4.9109	5.3305	2.4557	2.5326	5.4656	4.7856	3.5791	4.5970	1.7720	1.7872		4.4052	5.0366	5.9468	6.0491	5.2249	5.9468
H17	2.8228	2.8713	2.1894	4.2494	3.9754	1.0954	4.9964	2.0649	3.5124	3.0720	2.5351	4.8680	4.6003	4.8721	3.8964	4.4052		1.7766	1.7720	4.8721	5.0069	6.0491
H18	2.6809	3.4501	2.1519	3.9290	4.3005	1.0943	4.1294	3.0853	4.3129	2.4901	3.0772	4.6389	4.5399	5.0069	3.9012	5.0366	1.7766		1.7872	3.8964	3.9012	5.2249
H19	3.4358	4.0849	2.1724	4.5730	5.3305	1.0962	4.9109	3.5791	4.5970	2.4557	2.5326	5.4656	4.7856	6.0491	5.2249	5.9468	1.7720	1.7872		4.4052	5.0366	5.9468
H20	2.8228	4.2494	2.8713	2.1894	4.9964	3.9754	1.0954	4.8680	4.6003	2.0649	3.5124	3.0720	2.5351	4.8721	5.0069	6.0491	4.8721	3.8964	4.4052		1.7765	1.7720
H21	2.6809	3.9290	3.4501	2.1519	4.1294	4.3005	1.0943	4.6389	4.5399	3.0853	4.3129	2.4901	3.0772	3.8964	3.9012	5.2249	5.0069	3.9012	5.0366	1.7765		1.7872
H22	3.4358	4.5730	4.0849	2.1724	4.9109	5.3305	1.0962	5.4656	4.7856	3.5791	4.5970	2.4557	2.5326	4.4052	5.0366	5.9468	6.0491	5.2249	5.9468	1.7720	1.7872

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.627	N1	C2	H8	107.393
N1	C2	H9	111.609	N1	C3	C6	111.627
N1	C3	H10	107.393	N1	C3	H11	111.609
N1	C4	C7	111.627	N1	C4	H12	107.393
N1	C4	H13	111.609	C2	N1	C3	111.535
C2	N1	C4	111.535	C2	C5	H14	111.799
C2	C5	H15	108.894	C2	C5	H16	110.387
C3	N1	C4	111.535	C3	C6	H17	111.799
C3	C6	H18	108.894	C3	C6	H19	110.387
C4	C7	H20	111.799	C4	C7	H21	108.894
C4	C7	H22	110.387	C5	C2	H8	108.334
C5	C2	H9	110.504	C6	C3	H10	108.334
C6	C3	H11	110.504	C7	C4	H12	108.334
C7	C4	H13	110.504	H8	C2	H9	107.165
H10	C3	H11	107.165	H12	C4	H13	107.165
H14	C5	H15	108.455	H14	C5	H16	107.910
H15	C5	H16	109.349	H17	C6	H18	108.455
H17	C6	H19	107.910	H18	C6	H19	109.349
H20	C7	H21	108.455	H20	C7	H22	107.910
H21	C7	H22	109.349

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.501
2	C	-0.270
3	C	-0.270
4	C	-0.270
5	C	-0.630
6	C	-0.630
7	C	-0.630
8	H	0.229
9	H	0.188
10	H	0.229
11	H	0.188
12	H	0.229
13	H	0.188
14	H	0.212
15	H	0.230
16	H	0.208
17	H	0.212
18	H	0.230
19	H	0.208
20	H	0.212
21	H	0.230
22	H	0.208

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	-0.657	0.657
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.661	0.000	0.000
y	0.000	-45.661	0.000
z	0.000	0.000	-48.331

Traceless
	x	y	z
x	1.335	0.000	0.000
y	0.000	1.335	0.000
z	0.000	0.000	-2.669

Polar
3z²-r²	-5.338
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	10.823	0.000	0.000
y	0.000	10.823	0.000
z	0.000	0.000	8.903

<r²> (average value of r²) Å²

<r²>	288.014
(<r²>)^1/2	16.971

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: PBE1PBE/3-21G

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: PBE1PBE/3-21G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)