CCCBDB calculation results Page

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

Energy calculated at MP2/Def2TZVPP

	hartrees
Energy at 0K	-291.761552
Energy at 298.15K	-291.778758
HF Energy	-290.483213
Nuclear repulsion energy	338.154825

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 MP2/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3024	30.52
2	A	3166	3013	6.04
3	A	3131	2979	0.67
4	A	3082	2932	6.56
5	A	2975	2831	177.35
6	A	1524	1450	12.03
7	A	1506	1433	3.12
8	A	1494	1421	0.07
9	A	1420	1351	18.39
10	A	1406	1338	0.02
11	A	1327	1262	5.88
12	A	1181	1123	10.90
13	A	1097	1044	0.69
14	A	1051	1000	10.00
15	A	822	782	0.37
16	A	763	726	10.57
17	A	446	424	2.78
18	A	314	299	0.76
19	A	189	180	0.59
20	A	91	87	0.02
21	E	3179	3025	23.58
21	E	3179	3025	23.58
22	E	3168	3015	31.44
22	E	3168	3015	31.44
23	E	3130	2979	18.08
23	E	3130	2979	18.08
24	E	3082	2932	24.97
24	E	3082	2932	24.97
25	E	2969	2825	14.05
25	E	2969	2825	14.05
26	E	1520	1446	5.51
26	E	1520	1446	5.51
27	E	1512	1439	3.24
27	E	1512	1439	3.24
28	E	1497	1424	0.66
28	E	1497	1424	0.66
29	E	1420	1351	17.56
29	E	1420	1351	17.56
30	E	1393	1325	2.56
30	E	1393	1325	2.56
31	E	1334	1269	17.94
31	E	1334	1269	17.94
32	E	1243	1183	22.22
32	E	1243	1183	22.22
33	E	1118	1064	14.51
33	E	1118	1064	14.51
34	E	1103	1050	12.79
34	E	1103	1050	12.79
35	E	939	894	1.66
35	E	939	894	1.66
36	E	806	767	2.40
36	E	806	767	2.40
37	E	479	456	2.15
37	E	479	456	2.15
38	E	314	298	0.44
38	E	314	298	0.44
39	E	215	205	0.03
39	E	215	205	0.03
40	E	96	91	0.24
40	E	96	91	0.24

Unscaled Zero Point Vibrational Energy (zpe) 45596.9 cm^-1
Scaled (by 0.9515) Zero Point Vibrational Energy (zpe) 43385.5 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 MP2/Def2TZVPP

A	B	C
0.07806	0.07806	0.04442

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

Geometric Data calculated at MP2/Def2TZVPP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.007
C2	-0.343	1.344	0.445
C3	-0.992	-0.969	0.445
C4	1.336	-0.375	0.445
C5	0.285	2.412	-0.435
C6	-2.231	-0.959	-0.435
C7	1.946	-1.453	-0.435
H8	-1.428	1.447	0.405
H9	-0.052	1.501	1.495
H10	-0.539	-1.960	0.405
H11	-1.274	-0.796	1.495
H12	1.966	0.513	0.405
H13	1.326	-0.706	1.495
H14	1.372	2.354	-0.424
H15	-0.050	2.287	-1.463
H16	0.000	3.405	-0.089
H17	-2.724	0.011	-0.424
H18	-1.955	-1.186	-1.463
H19	-2.949	-1.702	-0.089
H20	1.352	-2.365	-0.424
H21	2.005	-1.100	-1.463
H22	2.949	-1.702	-0.089

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		1.4548	1.4548	1.4548	2.4682	2.4682	2.4682	2.0709	2.1151	2.0709	2.1151	2.0709	2.1151	2.7580	2.7186	3.4061	2.7580	2.7186	3.4061	2.7580	2.7186	3.4061
C2	1.4548		2.4026	2.4026	1.5196	3.1052	3.7197	1.0898	1.1014	3.3095	2.5590	2.4550	2.8447	2.1716	2.1482	2.1562	2.8634	3.5556	4.0439	4.1696	3.8897	4.5168
C3	1.4548	2.4026		2.4026	3.7197	1.5196	3.1052	2.4550	2.8447	1.0898	1.1014	3.3095	2.5590	4.1696	3.8897	4.5168	2.1716	2.1482	2.1562	2.8634	3.5556	4.0439
C4	1.4548	2.4026	2.4026		3.1052	3.7197	1.5196	3.3095	2.5590	2.4550	2.8447	1.0898	1.1014	2.8634	3.5556	4.0439	4.1696	3.8897	4.5168	2.1716	2.1482	2.1562
C5	2.4682	1.5196	3.7197	3.1052		4.2060	4.2060	2.1376	2.1608	4.5267	4.0552	2.6717	3.8118	1.0888	1.0880	1.0898	3.8491	4.3613	5.2441	4.8944	4.0433	4.9133
C6	2.4682	3.1052	1.5196	3.7197	4.2060		4.2060	2.6717	3.8118	2.1376	2.1608	4.5267	4.0552	4.8944	4.0433	4.9133	1.0888	1.0880	1.0898	3.8491	4.3613	5.2441
C7	2.4682	3.7197	3.1052	1.5196	4.2060	4.2060		4.5267	4.0552	2.6717	3.8118	2.1376	2.1608	3.8491	4.3613	5.2441	4.8944	4.0433	4.9133	1.0888	1.0880	1.0898
H8	2.0709	1.0898	2.4550	3.3095	2.1376	2.6717	4.5267		1.7564	3.5200	2.4980	3.5200	3.6613	3.0572	2.4682	2.4730	2.1040	3.2710	3.5316	4.7896	4.6645	5.4138
H9	2.1151	1.1014	2.8447	2.5590	2.1608	3.8118	4.0552	1.7564		3.6613	2.6022	2.4980	2.6022	2.5369	3.0607	2.4767	3.6117	4.4272	4.6005	4.5391	4.4443	4.6665
H10	2.0709	3.3095	1.0898	2.4550	4.5267	2.1376	2.6717	3.5200	3.6613		1.7564	3.5200	2.4980	4.7896	4.6645	5.4138	3.0572	2.4682	2.4730	2.1040	3.2710	3.5316
H11	2.1151	2.5590	1.1014	2.8447	4.0552	2.1608	3.8118	2.4980	2.6022	1.7564		3.6613	2.6022	4.5391	4.4443	4.6665	2.5369	3.0607	2.4767	3.6117	4.4272	4.6005
H12	2.0709	2.4550	3.3095	1.0898	2.6717	4.5267	2.1376	3.5200	2.4980	3.5200	3.6613		1.7564	2.1040	3.2710	3.5316	4.7896	4.6645	5.4138	3.0572	2.4682	2.4730
H13	2.1151	2.8447	2.5590	1.1014	3.8118	4.0552	2.1608	3.6613	2.6022	2.4980	2.6022	1.7564		3.6117	4.4272	4.6005	4.5391	4.4443	4.6665	2.5369	3.0607	2.4767
H14	2.7580	2.1716	4.1696	2.8634	1.0888	4.8944	3.8491	3.0572	2.5369	4.7896	4.5391	2.1040	3.6117		1.7624	1.7606	4.7186	4.9683	5.9355	4.7186	3.6619	4.3644
H15	2.7186	2.1482	3.8897	3.5556	1.0880	4.0433	4.3613	2.4682	3.0607	4.6645	4.4443	3.2710	4.4272	1.7624		1.7723	3.6619	3.9616	5.1190	4.9683	3.9616	5.1760
H16	3.4061	2.1562	4.5168	4.0439	1.0898	4.9133	5.2441	2.4730	2.4767	5.4138	4.6665	3.5316	4.6005	1.7606	1.7723		4.3644	5.1760	5.8972	5.9355	5.1190	5.8972
H17	2.7580	2.8634	2.1716	4.1696	3.8491	1.0888	4.8944	2.1040	3.6117	3.0572	2.5369	4.7896	4.5391	4.7186	3.6619	4.3644		1.7624	1.7606	4.7186	4.9683	5.9355
H18	2.7186	3.5556	2.1482	3.8897	4.3613	1.0880	4.0433	3.2710	4.4272	2.4682	3.0607	4.6645	4.4443	4.9683	3.9616	5.1760	1.7624		1.7723	3.6619	3.9616	5.1190
H19	3.4061	4.0439	2.1562	4.5168	5.2441	1.0898	4.9133	3.5316	4.6005	2.4730	2.4767	5.4138	4.6665	5.9355	5.1190	5.8972	1.7606	1.7723		4.3644	5.1760	5.8972
H20	2.7580	4.1696	2.8634	2.1716	4.8944	3.8491	1.0888	4.7896	4.5391	2.1040	3.6117	3.0572	2.5369	4.7186	4.9683	5.9355	4.7186	3.6619	4.3644		1.7624	1.7606
H21	2.7186	3.8897	3.5556	2.1482	4.0433	4.3613	1.0880	4.6645	4.4443	3.2710	4.4272	2.4682	3.0607	3.6619	3.9616	5.1190	4.9683	3.9616	5.1760	1.7624		1.7723
H22	3.4061	4.5168	4.0439	2.1562	4.9133	5.2441	1.0898	5.4138	4.6665	3.5316	4.6005	2.4730	2.4767	4.3644	5.1760	5.8972	5.9355	5.1190	5.8972	1.7606	1.7723

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.147	N1	C2	H8	108.092
N1	C2	H9	110.921	N1	C3	C6	112.147
N1	C3	H10	108.091	N1	C3	H11	110.921
N1	C4	C7	112.147	N1	C4	H12	108.092
N1	C4	H13	110.921	C2	N1	C3	111.332
C2	N1	C4	111.332	C2	C5	H14	111.662
C2	C5	H15	109.835	C2	C5	H16	110.364
C3	N1	C4	111.332	C3	C6	H17	111.662
C3	C6	H18	109.835	C3	C6	H19	110.364
C4	C7	H20	111.662	C4	C7	H21	109.835
C4	C7	H22	110.364	C5	C2	H8	108.893
C5	C2	H9	110.035	C6	C3	H10	108.893
C6	C3	H11	110.035	C7	C4	H12	108.893
C7	C4	H13	110.035	H8	C2	H9	106.556
H10	C3	H11	106.556	H12	C4	H13	106.556
H14	C5	H15	108.125	H14	C5	H16	107.833
H15	C5	H16	108.943	H17	C6	H18	108.125
H17	C6	H19	107.834	H18	C6	H19	108.943
H20	C7	H21	108.125	H20	C7	H22	107.834
H21	C7	H22	108.943

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/Def2TZVPP

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: MP2/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)