CCCBDB calculation results Page

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

Energy calculated at MP2/6-311G**

	hartrees
Energy at 0K	-291.552504
Energy at 298.15K	-291.569871
HF Energy	-290.445780
Nuclear repulsion energy	337.039029

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 MP2/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3178	3019	36.66
2	A	3164	3006	6.53
3	A	3126	2970	0.77
4	A	3077	2924	7.20
5	A	2980	2832	188.20
6	A	1533	1456	11.98
7	A	1512	1437	1.53
8	A	1506	1431	1.12
9	A	1437	1365	18.38
10	A	1412	1342	0.20
11	A	1335	1268	5.77
12	A	1192	1132	9.90
13	A	1107	1051	0.89
14	A	1056	1003	8.83
15	A	830	789	0.39
16	A	770	732	11.58
17	A	456	433	3.07
18	A	309	293	0.71
19	A	204	194	0.43
20	A	110	105	0.01
21	E	3179	3020	26.20
21	E	3179	3020	26.20
22	E	3166	3008	41.86
22	E	3166	3008	41.86
23	E	3127	2971	23.36
23	E	3127	2971	23.36
24	E	3077	2924	26.56
24	E	3077	2924	26.56
25	E	2972	2824	13.73
25	E	2972	2824	13.73
26	E	1529	1453	5.01
26	E	1529	1453	5.01
27	E	1520	1444	2.80
27	E	1520	1444	2.80
28	E	1504	1429	1.95
28	E	1504	1429	1.95
29	E	1433	1362	21.54
29	E	1433	1362	21.54
30	E	1402	1333	2.92
30	E	1402	1333	2.92
31	E	1347	1280	19.53
31	E	1347	1280	19.53
32	E	1256	1194	19.57
32	E	1256	1194	19.57
33	E	1126	1070	11.90
33	E	1126	1070	11.90
34	E	1112	1056	15.91
34	E	1112	1056	15.91
35	E	948	901	1.76
35	E	948	901	1.76
36	E	814	773	2.06
36	E	814	773	2.06
37	E	481	457	2.08
37	E	481	457	2.08
38	E	323	307	0.43
38	E	323	307	0.43
39	E	220	209	0.05
39	E	220	209	0.05
40	E	100	95	0.22
40	E	100	95	0.22

Unscaled Zero Point Vibrational Energy (zpe) 45779.9 cm^-1
Scaled (by 0.9502) Zero Point Vibrational Energy (zpe) 43500.1 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 MP2/6-311G**

A	B	C
0.07742	0.07742	0.04453

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

Geometric Data calculated at MP2/6-311G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.013
C2	0.335	1.350	-0.448
C3	1.001	-0.965	-0.448
C4	-1.337	-0.385	-0.448
C5	-0.284	2.429	0.434
C6	2.246	-0.969	0.434
C7	-1.962	-1.461	0.434
H8	1.423	1.458	-0.417
H9	0.034	1.490	-1.504
H10	0.551	-1.962	-0.417
H11	1.274	-0.774	-1.504
H12	-1.974	0.504	-0.417
H13	-1.308	-0.716	-1.504
H14	-1.376	2.373	0.435
H15	0.064	2.307	1.462
H16	0.000	3.425	0.078
H17	2.743	0.005	0.435
H18	1.966	-1.209	1.462
H19	2.966	-1.712	0.078
H20	-1.367	-2.378	0.435
H21	-2.030	-1.098	1.462
H22	-2.966	-1.712	0.078

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		1.4654	1.4654	1.4654	2.4819	2.4819	2.4819	2.0825	2.1270	2.0825	2.1270	2.0825	2.1270	2.7749	2.7252	3.4255	2.7749	2.7252	3.4255	2.7749	2.7252	3.4255
C2	1.4654		2.4091	2.4091	1.5254	3.1312	3.7355	1.0941	1.1068	3.3188	2.5511	2.4599	2.8427	2.1802	2.1541	2.1667	2.8954	3.5857	4.0713	4.1919	3.9035	4.5335
C3	1.4654	2.4091		2.4091	3.7355	1.5254	3.1312	2.4599	2.8427	1.0941	1.1068	3.3188	2.5511	4.1919	3.9035	4.5335	2.1802	2.1541	2.1667	2.8954	3.5857	4.0713
C4	1.4654	2.4091	2.4091		3.1312	3.7355	1.5254	3.3188	2.5511	2.4599	2.8427	1.0941	1.1068	2.8954	3.5857	4.0713	4.1919	3.9035	4.5335	2.1802	2.1541	2.1667
C5	2.4819	1.5254	3.7355	3.1312		4.2366	4.2366	2.1409	2.1765	4.5501	4.0554	2.6997	3.8334	1.0932	1.0927	1.0948	3.8779	4.3999	5.2769	4.9277	4.0681	4.9471
C6	2.4819	3.1312	1.5254	3.7355	4.2366		4.2366	2.6997	3.8334	2.1409	2.1765	4.5501	4.0554	4.9277	4.0681	4.9471	1.0932	1.0927	1.0948	3.8779	4.3999	5.2769
C7	2.4819	3.7355	3.1312	1.5254	4.2366	4.2366		4.5501	4.0554	2.6997	3.8334	2.1409	2.1765	3.8779	4.3999	5.2769	4.9277	4.0681	4.9471	1.0932	1.0927	1.0948
H8	2.0825	1.0941	2.4599	3.3188	2.1409	2.6997	4.5501		1.7646	3.5293	2.4875	3.5293	3.6560	3.0657	2.4699	2.4778	2.1391	3.3073	3.5603	4.8192	4.6895	5.4372
H9	2.1270	1.1068	2.8427	2.5511	2.1765	3.8334	4.0554	1.7646		3.6560	2.5821	2.4875	2.5821	2.5541	3.0767	2.4989	3.6472	4.4518	4.6215	4.5479	4.4450	4.6646
H10	2.0825	3.3188	1.0941	2.4599	4.5501	2.1409	2.6997	3.5293	3.6560		1.7646	3.5293	2.4875	4.8192	4.6895	5.4372	3.0657	2.4699	2.4778	2.1391	3.3073	3.5603
H11	2.1270	2.5511	1.1068	2.8427	4.0554	2.1765	3.8334	2.4875	2.5821	1.7646		3.6560	2.5821	4.5479	4.4450	4.6646	2.5541	3.0767	2.4989	3.6472	4.4518	4.6215
H12	2.0825	2.4599	3.3188	1.0941	2.6997	4.5501	2.1409	3.5293	2.4875	3.5293	3.6560		1.7646	2.1391	3.3073	3.5603	4.8192	4.6895	5.4372	3.0657	2.4699	2.4778
H13	2.1270	2.8427	2.5511	1.1068	3.8334	4.0554	2.1765	3.6560	2.5821	2.4875	2.5821	1.7646		3.6472	4.4518	4.6215	4.5479	4.4450	4.6646	2.5541	3.0767	2.4989
H14	2.7749	2.1802	4.1919	2.8954	1.0932	4.9277	3.8779	3.0657	2.5541	4.8192	4.5479	2.1391	3.6472		1.7702	1.7687	4.7505	5.0052	5.9722	4.7505	3.6783	4.3981
H15	2.7252	2.1541	3.9035	3.5857	1.0927	4.0681	4.3999	2.4699	3.0767	4.6895	4.4450	3.3073	4.4518	1.7702		1.7806	3.6783	3.9976	5.1474	5.0052	3.9976	5.2206
H16	3.4255	2.1667	4.5335	4.0713	1.0948	4.9471	5.2769	2.4778	2.4989	5.4372	4.6646	3.5603	4.6215	1.7687	1.7806		4.3981	5.2206	5.9321	5.9722	5.1474	5.9321
H17	2.7749	2.8954	2.1802	4.1919	3.8779	1.0932	4.9277	2.1391	3.6472	3.0657	2.5541	4.8192	4.5479	4.7505	3.6783	4.3981		1.7702	1.7687	4.7505	5.0052	5.9722
H18	2.7252	3.5857	2.1541	3.9035	4.3999	1.0927	4.0681	3.3073	4.4518	2.4699	3.0767	4.6895	4.4450	5.0052	3.9976	5.2206	1.7702		1.7806	3.6783	3.9976	5.1474
H19	3.4255	4.0713	2.1667	4.5335	5.2769	1.0948	4.9471	3.5603	4.6215	2.4778	2.4989	5.4372	4.6646	5.9722	5.1474	5.9321	1.7687	1.7806		4.3981	5.2206	5.9321
H20	2.7749	4.1919	2.8954	2.1802	4.9277	3.8779	1.0932	4.8192	4.5479	2.1391	3.6472	3.0657	2.5541	4.7505	5.0052	5.9722	4.7505	3.6783	4.3981		1.7702	1.7687
H21	2.7252	3.9035	3.5857	2.1541	4.0681	4.3999	1.0927	4.6895	4.4450	3.3073	4.4518	2.4699	3.0767	3.6783	3.9976	5.1474	5.0052	3.9976	5.2206	1.7702		1.7806
H22	3.4255	4.5335	4.0713	2.1667	4.9471	5.2769	1.0948	5.4372	4.6646	3.5603	4.6215	2.4778	2.4989	4.3981	5.2206	5.9321	5.9722	5.1474	5.9321	1.7687	1.7806

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.144	N1	C2	H8	108.028
N1	C2	H9	110.795	N1	C3	C6	112.144
N1	C3	H10	108.028	N1	C3	H11	110.795
N1	C4	C7	112.144	N1	C4	H12	108.028
N1	C4	H13	110.795	C2	N1	C3	110.564
C2	N1	C4	110.564	C2	C5	H14	111.664
C2	C5	H15	109.612	C2	C5	H16	110.487
C3	N1	C4	110.564	C3	C6	H17	111.664
C3	C6	H18	109.612	C3	C6	H19	110.487
C4	C7	H20	111.664	C4	C7	H21	109.612
C4	C7	H22	110.487	C5	C2	H8	108.504
C5	C2	H9	110.550	C6	C3	H10	108.504
C6	C3	H11	110.550	C7	C4	H12	108.504
C7	C4	H13	110.550	H8	C2	H9	106.603
H10	C3	H11	106.603	H12	C4	H13	106.603
H14	C5	H15	108.156	H14	C5	H16	107.867
H15	C5	H16	108.979	H17	C6	H18	108.156
H17	C6	H19	107.867	H18	C6	H19	108.979
H20	C7	H21	108.156	H20	C7	H22	107.867
H21	C7	H22	108.979

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)