CCCBDB calculation results Page

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

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

	hartrees
Energy at 0K	-291.684847
Energy at 298.15K	-291.702120
HF Energy	-290.409188
Nuclear repulsion energy	337.041858

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

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3190	3022	33.02
2	A	3177	3009	4.56
3	A	3146	2980	0.70
4	A	3099	2935	5.29
5	A	3013	2854	133.60
6	A	1554	1472	8.97
7	A	1529	1448	0.39
8	A	1522	1442	1.24
9	A	1457	1380	14.23
10	A	1436	1360	0.16
11	A	1346	1275	3.69
12	A	1201	1138	10.07
13	A	1114	1055	2.65
14	A	1060	1004	5.92
15	A	828	784	0.07
16	A	772	732	8.29
17	A	449	425	3.33
18	A	312	295	0.79
19	A	191	181	0.59
20	A	95	90	0.00
21	E	3192	3023	25.33
21	E	3192	3023	25.33
22	E	3180	3012	36.27
22	E	3180	3012	36.27
23	E	3145	2979	19.54
23	E	3145	2979	19.54
24	E	3099	2935	18.70
24	E	3099	2935	18.70
25	E	3006	2847	9.70
25	E	3006	2847	9.70
26	E	1550	1468	3.66
26	E	1550	1468	3.66
27	E	1536	1455	0.71
27	E	1536	1455	0.71
28	E	1523	1442	2.14
28	E	1523	1442	2.14
29	E	1454	1377	21.28
29	E	1454	1377	21.28
30	E	1425	1349	5.01
30	E	1425	1349	5.01
31	E	1359	1288	20.03
31	E	1359	1288	20.03
32	E	1272	1205	18.03
32	E	1272	1205	18.03
33	E	1132	1072	17.26
33	E	1132	1072	17.26
34	E	1120	1061	5.72
34	E	1120	1061	5.72
35	E	951	901	0.89
35	E	951	901	0.89
36	E	814	771	2.64
36	E	814	771	2.64
37	E	480	455	2.16
37	E	480	455	2.16
38	E	320	303	0.48
38	E	320	303	0.48
39	E	218	206	0.02
39	E	218	206	0.02
40	E	92	87	0.19
40	E	92	87	0.19

Unscaled Zero Point Vibrational Energy (zpe) 46110.0 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 43675.4 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 CCD/6-31G(2df,p)

A	B	C
0.07737	0.07737	0.04449

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

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

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.002
C2	0.332	1.352	-0.448
C3	1.005	-0.963	-0.448
C4	-1.337	-0.389	-0.448
C5	-0.297	2.427	0.435
C6	2.251	-0.956	0.435
C7	-1.954	-1.471	0.435
H8	1.416	1.468	-0.408
H9	0.044	1.503	-1.502
H10	0.563	-1.961	-0.408
H11	1.280	-0.789	-1.502
H12	-1.979	0.493	-0.408
H13	-1.324	-0.714	-1.502
H14	-1.388	2.386	0.421
H15	0.030	2.298	1.468
H16	0.000	3.422	0.094
H17	2.760	0.009	0.421
H18	1.975	-1.175	1.468
H19	2.964	-1.711	0.094
H20	-1.372	-2.395	0.421
H21	-2.006	-1.123	1.468
H22	-2.964	-1.711	0.094

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		1.4629	1.4629	1.4629	2.4836	2.4836	2.4836	2.0804	2.1265	2.0804	2.1265	2.0804	2.1265	2.7919	2.7263	3.4234	2.7919	2.7263	3.4234	2.7919	2.7263	3.4234
C2	1.4629		2.4113	2.4113	1.5267	3.1289	3.7378	1.0916	1.1033	3.3209	2.5684	2.4659	2.8495	2.1863	2.1576	2.1654	2.9079	3.5718	4.0747	4.2069	3.9060	4.5316
C3	1.4629	2.4113		2.4113	3.7378	1.5267	3.1289	2.4659	2.8495	1.0916	1.1033	3.3209	2.5684	4.2069	3.9060	4.5316	2.1863	2.1576	2.1654	2.9079	3.5718	4.0747
C4	1.4629	2.4113	2.4113		3.1289	3.7378	1.5267	3.3209	2.5684	2.4659	2.8495	1.0916	1.1033	2.9079	3.5718	4.0747	4.2069	3.9060	4.5316	2.1863	2.1576	2.1654
C5	2.4836	1.5267	3.7378	3.1289		4.2357	4.2357	2.1371	2.1729	4.5501	4.0727	2.6984	3.8304	1.0915	1.0912	1.0927	3.8984	4.3829	5.2797	4.9407	4.0730	4.9348
C6	2.4836	3.1289	1.5267	3.7378	4.2357		4.2357	2.6984	3.8304	2.1371	2.1729	4.5501	4.0727	4.9407	4.0730	4.9348	1.0915	1.0912	1.0927	3.8984	4.3829	5.2797
C7	2.4836	3.7378	3.1289	1.5267	4.2357	4.2357		4.5501	4.0727	2.6984	3.8304	2.1371	2.1729	3.8984	4.3829	5.2797	4.9407	4.0730	4.9348	1.0915	1.0912	1.0927
H8	2.0804	1.0916	2.4659	3.3209	2.1371	2.6984	4.5501		1.7560	3.5330	2.5122	3.5330	3.6695	3.0648	2.4755	2.4653	2.1494	3.2886	3.5707	4.8357	4.6838	5.4352
H9	2.1265	1.1033	2.8495	2.5684	2.1729	3.8304	4.0727	1.7560		3.6695	2.6047	2.5122	2.6047	2.5544	3.0743	2.4964	3.6482	4.4413	4.6266	4.5713	4.4626	4.6822
H10	2.0804	3.3209	1.0916	2.4659	4.5501	2.1371	2.6984	3.5330	3.6695		1.7560	3.5330	2.5122	4.8357	4.6838	5.4352	3.0648	2.4755	2.4653	2.1494	3.2886	3.5707
H11	2.1265	2.5684	1.1033	2.8495	4.0727	2.1729	3.8304	2.5122	2.6047	1.7560		3.6695	2.6047	4.5713	4.4626	4.6822	2.5544	3.0743	2.4964	3.6482	4.4413	4.6266
H12	2.0804	2.4659	3.3209	1.0916	2.6984	4.5501	2.1371	3.5330	2.5122	3.5330	3.6695		1.7560	2.1494	3.2886	3.5707	4.8357	4.6838	5.4352	3.0648	2.4755	2.4653
H13	2.1265	2.8495	2.5684	1.1033	3.8304	4.0727	2.1729	3.6695	2.6047	2.5122	2.6047	1.7560		3.6482	4.4413	4.6266	4.5713	4.4626	4.6822	2.5544	3.0743	2.4964
H14	2.7919	2.1863	4.2069	2.9079	1.0915	4.9407	3.8984	3.0648	2.5544	4.8357	4.5713	2.1494	3.6482		1.7651	1.7624	4.7810	5.0090	5.9856	4.7810	3.7136	4.4018
H15	2.7263	2.1576	3.9060	3.5718	1.0912	4.0730	4.3829	2.4755	3.0743	4.6838	4.4626	3.2886	4.4413	1.7651		1.7750	3.7136	3.9810	5.1542	5.0090	3.9810	5.1889
H16	3.4234	2.1654	4.5316	4.0747	1.0927	4.9348	5.2797	2.4653	2.4964	5.4352	4.6822	3.5707	4.6266	1.7624	1.7750		4.4018	5.1889	5.9273	5.9856	5.1542	5.9273
H17	2.7919	2.9079	2.1863	4.2069	3.8984	1.0915	4.9407	2.1494	3.6482	3.0648	2.5544	4.8357	4.5713	4.7810	3.7136	4.4018		1.7651	1.7624	4.7810	5.0090	5.9856
H18	2.7263	3.5718	2.1576	3.9060	4.3829	1.0912	4.0730	3.2886	4.4413	2.4755	3.0743	4.6838	4.4626	5.0090	3.9810	5.1889	1.7651		1.7750	3.7136	3.9810	5.1542
H19	3.4234	4.0747	2.1654	4.5316	5.2797	1.0927	4.9348	3.5707	4.6266	2.4653	2.4964	5.4352	4.6822	5.9856	5.1542	5.9273	1.7624	1.7750		4.4018	5.1889	5.9273
H20	2.7919	4.2069	2.9079	2.1863	4.9407	3.8984	1.0915	4.8357	4.5713	2.1494	3.6482	3.0648	2.5544	4.7810	5.0090	5.9856	4.7810	3.7136	4.4018		1.7651	1.7624
H21	2.7263	3.9060	3.5718	2.1576	4.0730	4.3829	1.0912	4.6838	4.4626	3.2886	4.4413	2.4755	3.0743	3.7136	3.9810	5.1542	5.0090	3.9810	5.1889	1.7651		1.7750
H22	3.4234	4.5316	4.0747	2.1654	4.9348	5.2797	1.0927	5.4352	4.6822	3.5707	4.6266	2.4653	2.4964	4.4018	5.1889	5.9273	5.9856	5.1542	5.9273	1.7624	1.7750

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.334	N1	C2	H8	108.177
N1	C2	H9	111.155	N1	C3	C6	112.334
N1	C3	H10	108.177	N1	C3	H11	111.155
N1	C4	C7	112.334	N1	C4	H12	108.177
N1	C4	H13	111.155	C2	N1	C3	111.009
C2	N1	C4	111.009	C2	C5	H14	112.171
C2	C5	H15	109.893	C2	C5	H16	110.422
C3	N1	C4	111.009	C3	C6	H17	112.171
C3	C6	H18	109.893	C3	C6	H19	110.422
C4	C7	H20	112.171	C4	C7	H21	109.893
C4	C7	H22	110.422	C5	C2	H8	108.266
C5	C2	H9	110.389	C6	C3	H10	108.266
C6	C3	H11	110.389	C7	C4	H12	108.266
C7	C4	H13	110.389	H8	C2	H9	106.266
H10	C3	H11	106.266	H12	C4	H13	106.266
H14	C5	H15	107.929	H14	C5	H16	107.583
H15	C5	H16	108.737	H17	C6	H18	107.929
H17	C6	H19	107.583	H18	C6	H19	108.737
H20	C7	H21	107.929	H20	C7	H22	107.583
H21	C7	H22	108.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

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

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)