CCCBDB calculation results Page

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

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-291.607178
Energy at 298.15K	-291.624419
HF Energy	-290.408859
Nuclear repulsion energy	337.776820

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 MP2/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3035	24.55
2	A	3199	3021	3.38
3	A	3153	2978	1.21
4	A	3109	2937	4.67
5	A	3010	2843	133.18
6	A	1543	1457	9.91
7	A	1522	1437	1.63
8	A	1512	1428	0.29
9	A	1434	1354	16.86
10	A	1418	1339	0.01
11	A	1332	1258	3.05
12	A	1190	1124	9.88
13	A	1105	1044	1.64
14	A	1055	997	7.81
15	A	824	778	0.00
16	A	767	724	8.84
17	A	446	421	3.09
18	A	314	297	0.78
19	A	191	180	0.55
20	A	93	88	0.00
21	E	3215	3036	15.40
21	E	3215	3036	15.40
22	E	3201	3023	30.54
22	E	3201	3023	30.54
23	E	3154	2979	20.82
23	E	3154	2979	20.82
24	E	3110	2937	16.95
24	E	3110	2937	16.95
25	E	3004	2837	11.53
25	E	3004	2837	11.53
26	E	1539	1453	4.52
26	E	1539	1453	4.52
27	E	1529	1444	1.75
27	E	1529	1444	1.75
28	E	1514	1430	1.32
28	E	1514	1430	1.32
29	E	1433	1353	17.48
29	E	1433	1353	17.48
30	E	1403	1325	4.91
30	E	1403	1325	4.91
31	E	1342	1268	20.40
31	E	1342	1268	20.40
32	E	1256	1186	20.33
32	E	1256	1186	20.33
33	E	1125	1062	15.12
33	E	1125	1062	15.12
34	E	1112	1050	10.07
34	E	1112	1050	10.07
35	E	947	894	1.01
35	E	947	894	1.01
36	E	809	765	2.91
36	E	809	765	2.91
37	E	477	450	2.51
37	E	477	450	2.51
38	E	317	300	0.49
38	E	317	300	0.49
39	E	219	207	0.02
39	E	219	207	0.02
40	E	94	88	0.21
40	E	94	88	0.21

Unscaled Zero Point Vibrational Energy (zpe) 46011.8 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 43458.2 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 MP2/6-31G(2df,p)

A	B	C
0.07786	0.07786	0.04465

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.019
C2	0.337	1.346	-0.441
C3	0.997	-0.965	-0.441
C4	-1.334	-0.381	-0.441
C5	-0.301	2.424	0.425
C6	2.250	-0.951	0.425
C7	-1.949	-1.473	0.425
H8	1.422	1.460	-0.390
H9	0.060	1.485	-1.501
H10	0.553	-1.961	-0.390
H11	1.256	-0.794	-1.501
H12	-1.975	0.502	-0.390
H13	-1.316	-0.691	-1.501
H14	-1.390	2.383	0.397
H15	0.014	2.298	1.461
H16	0.000	3.416	0.084
H17	2.759	0.013	0.397
H18	1.983	-1.161	1.461
H19	2.958	-1.708	0.084
H20	-1.368	-2.395	0.397
H21	-1.998	-1.137	1.461
H22	-2.958	-1.708	0.084

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		1.4619	1.4619	1.4619	2.4760	2.4760	2.4760	2.0783	2.1254	2.0783	2.1254	2.0783	2.1254	2.7844	2.7135	3.4168	2.7844	2.7135	3.4168	2.7844	2.7135	3.4168
C2	1.4619		2.4033	2.4033	1.5231	3.1120	3.7309	1.0917	1.1040	3.3146	2.5584	2.4622	2.8290	2.1822	2.1520	2.1622	2.8884	3.5519	4.0587	4.1964	3.9033	4.5238
C3	1.4619	2.4033		2.4033	3.7309	1.5231	3.1120	2.4622	2.8290	1.0917	1.1040	3.3146	2.5584	4.1964	3.9033	4.5238	2.1822	2.1520	2.1622	2.8884	3.5519	4.0587
C4	1.4619	2.4033	2.4033		3.1120	3.7309	1.5231	3.3146	2.5584	2.4622	2.8290	1.0917	1.1040	2.8884	3.5519	4.0587	4.1964	3.9033	4.5238	2.1822	2.1520	2.1622
C5	2.4760	1.5231	3.7309	3.1120		4.2304	4.2304	2.1360	2.1727	4.5412	4.0604	2.6762	3.7999	1.0905	1.0901	1.0918	3.8955	4.3756	5.2738	4.9361	4.0781	4.9246
C6	2.4760	3.1120	1.5231	3.7309	4.2304		4.2304	2.6762	3.7999	2.1360	2.1727	4.5412	4.0604	4.9361	4.0781	4.9246	1.0905	1.0901	1.0918	3.8955	4.3756	5.2738
C7	2.4760	3.7309	3.1120	1.5231	4.2304	4.2304		4.5412	4.0604	2.6762	3.7999	2.1360	2.1727	3.8955	4.3756	5.2738	4.9361	4.0781	4.9246	1.0905	1.0901	1.0918
H8	2.0783	1.0917	2.4622	3.3146	2.1360	2.6762	4.5412		1.7578	3.5294	2.5178	3.5294	3.6540	3.0626	2.4724	2.4646	2.1213	3.2577	3.5524	4.8234	4.6757	5.4264
H9	2.1254	1.1040	2.8290	2.5584	2.1727	3.7999	4.0604	1.7578		3.6540	2.5738	2.5178	2.5738	2.5513	3.0719	2.4987	3.6129	4.4132	4.5943	4.5492	4.4584	4.6704
H10	2.0783	3.3146	1.0917	2.4622	4.5412	2.1360	2.6762	3.5294	3.6540		1.7578	3.5294	2.5178	4.8234	4.6757	5.4264	3.0626	2.4724	2.4646	2.1213	3.2577	3.5524
H11	2.1254	2.5584	1.1040	2.8290	4.0604	2.1727	3.7999	2.5178	2.5738	1.7578		3.6540	2.5738	4.5492	4.4584	4.6704	2.5513	3.0719	2.4987	3.6129	4.4132	4.5943
H12	2.0783	2.4622	3.3146	1.0917	2.6762	4.5412	2.1360	3.5294	2.5178	3.5294	3.6540		1.7578	2.1213	3.2577	3.5524	4.8234	4.6757	5.4264	3.0626	2.4724	2.4646
H13	2.1254	2.8290	2.5584	1.1040	3.7999	4.0604	2.1727	3.6540	2.5738	2.5178	2.5738	1.7578		3.6129	4.4132	4.5943	4.5492	4.4584	4.6704	2.5513	3.0719	2.4987
H14	2.7844	2.1822	4.1964	2.8884	1.0905	4.9361	3.8955	3.0626	2.5513	4.8234	4.5492	2.1213	3.6129		1.7641	1.7605	4.7781	5.0076	5.9787	4.7781	3.7269	4.3923
H15	2.7135	2.1520	3.9033	3.5519	1.0901	4.0781	4.3756	2.4724	3.0719	4.6757	4.4584	3.2577	4.4132	1.7641		1.7742	3.7269	3.9811	5.1594	5.0076	3.9811	5.1756
H16	3.4168	2.1622	4.5238	4.0587	1.0918	4.9246	5.2738	2.4646	2.4987	5.4264	4.6704	3.5524	4.5943	1.7605	1.7742		4.3923	5.1756	5.9170	5.9787	5.1594	5.9170
H17	2.7844	2.8884	2.1822	4.1964	3.8955	1.0905	4.9361	2.1213	3.6129	3.0626	2.5513	4.8234	4.5492	4.7781	3.7269	4.3923		1.7641	1.7605	4.7781	5.0076	5.9787
H18	2.7135	3.5519	2.1520	3.9033	4.3756	1.0901	4.0781	3.2577	4.4132	2.4724	3.0719	4.6757	4.4584	5.0076	3.9811	5.1756	1.7641		1.7742	3.7269	3.9811	5.1594
H19	3.4168	4.0587	2.1622	4.5238	5.2738	1.0918	4.9246	3.5524	4.5943	2.4646	2.4987	5.4264	4.6704	5.9787	5.1594	5.9170	1.7605	1.7742		4.3923	5.1756	5.9170
H20	2.7844	4.1964	2.8884	2.1822	4.9361	3.8955	1.0905	4.8234	4.5492	2.1213	3.6129	3.0626	2.5513	4.7781	5.0076	5.9787	4.7781	3.7269	4.3923		1.7641	1.7605
H21	2.7135	3.9033	3.5519	2.1520	4.0781	4.3756	1.0901	4.6757	4.4584	3.2577	4.4132	2.4724	3.0719	3.7269	3.9811	5.1594	5.0076	3.9811	5.1756	1.7641		1.7742
H22	3.4168	4.5238	4.0587	2.1622	4.9246	5.2738	1.0918	5.4264	4.6704	3.5524	4.5943	2.4646	2.4987	4.3923	5.1756	5.9170	5.9787	5.1594	5.9170	1.7605	1.7742

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.072	N1	C2	H8	108.080
N1	C2	H9	111.088	N1	C3	C6	112.072
N1	C3	H10	108.080	N1	C3	H11	111.088
N1	C4	C7	112.072	N1	C4	H12	108.080
N1	C4	H13	111.088	C2	N1	C3	110.570
C2	N1	C4	110.570	C2	C5	H14	112.160
C2	C5	H15	109.764	C2	C5	H16	110.469
C3	N1	C4	110.570	C3	C6	H17	112.160
C3	C6	H18	109.764	C3	C6	H19	110.469
C4	C7	H20	112.160	C4	C7	H21	109.764
C4	C7	H22	110.469	C5	C2	H8	108.418
C5	C2	H9	110.575	C6	C3	H10	108.418
C6	C3	H11	110.575	C7	C4	H12	108.418
C7	C4	H13	110.575	H8	C2	H9	106.375
H10	C3	H11	106.375	H12	C4	H13	106.375
H14	C5	H15	107.999	H14	C5	H16	107.546
H15	C5	H16	108.802	H17	C6	H18	107.999
H17	C6	H19	107.546	H18	C6	H19	108.802
H20	C7	H21	107.999	H20	C7	H22	107.546
H21	C7	H22	108.802

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)