CCCBDB calculation results Page

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

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-291.531650
Energy at 298.15K	-291.549040
HF Energy	-290.394799
Nuclear repulsion energy	336.837595

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**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3216	3015	47.22
2	A	3201	3001	6.96
3	A	3168	2971	1.09
4	A	3121	2926	6.33
5	A	3034	2844	163.16
6	A	1578	1479	5.74
7	A	1556	1459	0.18
8	A	1550	1454	1.59
9	A	1485	1392	12.82
10	A	1458	1367	0.28
11	A	1360	1275	3.90
12	A	1219	1143	9.45
13	A	1129	1059	2.10
14	A	1069	1002	5.83
15	A	839	787	0.37
16	A	778	729	9.96
17	A	455	427	3.63
18	A	314	295	0.78
19	A	202	189	0.65
20	A	104	98	0.01
21	E	3217	3016	31.99
21	E	3217	3016	31.99
22	E	3203	3003	50.60
22	E	3203	3003	50.60
23	E	3167	2970	27.09
23	E	3167	2970	27.09
24	E	3121	2926	25.55
24	E	3121	2926	25.55
25	E	3025	2836	10.70
25	E	3025	2836	10.70
26	E	1575	1476	2.29
26	E	1575	1476	2.29
27	E	1562	1465	0.68
27	E	1562	1465	0.68
28	E	1550	1453	1.83
28	E	1550	1453	1.83
29	E	1481	1389	19.54
29	E	1481	1389	19.54
30	E	1444	1353	10.73
30	E	1444	1353	10.73
31	E	1374	1288	19.15
31	E	1374	1288	19.15
32	E	1287	1207	15.68
32	E	1287	1207	15.68
33	E	1145	1073	11.39
33	E	1145	1073	11.39
34	E	1132	1061	12.90
34	E	1132	1061	12.90
35	E	963	903	1.76
35	E	963	903	1.76
36	E	824	773	1.89
36	E	824	773	1.89
37	E	486	455	2.05
37	E	486	455	2.05
38	E	327	306	0.45
38	E	327	306	0.45
39	E	226	212	0.02
39	E	226	212	0.02
40	E	94	88	0.20
40	E	94	88	0.20

Unscaled Zero Point Vibrational Energy (zpe) 46619.5 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 43710.4 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**

A	B	C
0.07720	0.07720	0.04444

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

Geometric Data calculated at CCD/6-31G**

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.000
C2	-0.329	1.357	0.451
C3	-1.011	-0.963	0.451
C4	1.340	-0.394	0.451
C5	0.291	2.429	-0.439
C6	-2.249	-0.962	-0.439
C7	1.958	-1.466	-0.439
H8	-1.413	1.471	0.419
H9	-0.033	1.510	1.501
H10	-0.567	-1.959	0.419
H11	-1.291	-0.784	1.501
H12	1.980	0.488	0.419
H13	1.324	-0.726	1.501
H14	1.380	2.383	-0.435
H15	-0.048	2.297	-1.465
H16	0.000	3.423	-0.097
H17	-2.753	0.004	-0.435
H18	-1.965	-1.190	-1.465
H19	-2.964	-1.711	-0.097
H20	1.373	-2.386	-0.435
H21	2.013	-1.107	-1.465
H22	2.964	-1.711	-0.097

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		1.4674	1.4674	1.4674	2.4851	2.4851	2.4851	2.0820	2.1293	2.0820	2.1293	2.0820	2.1293	2.7873	2.7249	3.4242	2.7873	2.7249	3.4242	2.7873	2.7249	3.4242
C2	1.4674		2.4188	2.4188	1.5244	3.1396	3.7407	1.0901	1.1018	3.3248	2.5713	2.4675	2.8596	2.1807	2.1524	2.1622	2.9143	3.5830	4.0818	4.2065	3.9023	4.5345
C3	1.4674	2.4188		2.4188	3.7407	1.5244	3.1396	2.4675	2.8596	1.0901	1.1018	3.3248	2.5713	4.2065	3.9023	4.5345	2.1807	2.1524	2.1622	2.9143	3.5830	4.0818
C4	1.4674	2.4188	2.4188		3.1396	3.7407	1.5244	3.3248	2.5713	2.4675	2.8596	1.0901	1.1018	2.9143	3.5830	4.0818	4.2065	3.9023	4.5345	2.1807	2.1524	2.1622
C5	2.4851	1.5244	3.7407	3.1396		4.2367	4.2367	2.1344	2.1706	4.5523	4.0724	2.7120	3.8451	1.0897	1.0891	1.0909	3.8921	4.3865	5.2778	4.9350	4.0642	4.9400
C6	2.4851	3.1396	1.5244	3.7407	4.2367		4.2367	2.7120	3.8451	2.1344	2.1706	4.5523	4.0724	4.9350	4.0642	4.9400	1.0897	1.0891	1.0909	3.8921	4.3865	5.2778
C7	2.4851	3.7407	3.1396	1.5244	4.2367	4.2367		4.5523	4.0724	2.7120	3.8451	2.1344	2.1706	3.8921	4.3865	5.2778	4.9350	4.0642	4.9400	1.0897	1.0891	1.0909
H8	2.0820	1.0901	2.4675	3.3248	2.1344	2.7120	4.5523		1.7540	3.5324	2.5036	3.5324	3.6728	3.0590	2.4684	2.4641	2.1630	3.3071	3.5778	4.8340	4.6830	5.4361
H9	2.1293	1.1018	2.8596	2.5713	2.1706	3.8451	4.0724	1.7540		3.6728	2.6160	2.5036	2.6160	2.5504	3.0688	2.4926	3.6628	4.4523	4.6393	4.5722	4.4533	4.6812
H10	2.0820	3.3248	1.0901	2.4675	4.5523	2.1344	2.7120	3.5324	3.6728		1.7540	3.5324	2.5036	4.8340	4.6830	5.4361	3.0590	2.4684	2.4641	2.1630	3.3071	3.5778
H11	2.1293	2.5713	1.1018	2.8596	4.0724	2.1706	3.8451	2.5036	2.6160	1.7540		3.6728	2.6160	4.5722	4.4533	4.6812	2.5504	3.0688	2.4926	3.6628	4.4523	4.6393
H12	2.0820	2.4675	3.3248	1.0901	2.7120	4.5523	2.1344	3.5324	2.5036	3.5324	3.6728		1.7540	2.1630	3.3071	3.5778	4.8340	4.6830	5.4361	3.0590	2.4684	2.4641
H13	2.1293	2.8596	2.5713	1.1018	3.8451	4.0724	2.1706	3.6728	2.6160	2.5036	2.6160	1.7540		3.6628	4.4523	4.6393	4.5722	4.4533	4.6812	2.5504	3.0688	2.4926
H14	2.7873	2.1807	4.2065	2.9143	1.0897	4.9350	3.8921	3.0590	2.5504	4.8340	4.5722	2.1630	3.6628		1.7630	1.7608	4.7686	5.0014	5.9787	4.7686	3.6928	4.4029
H15	2.7249	2.1524	3.9023	3.5830	1.0891	4.0642	4.3865	2.4684	3.0688	4.6830	4.4533	3.3071	4.4523	1.7630		1.7727	3.6928	3.9793	5.1422	5.0014	3.9793	5.1977
H16	3.4242	2.1622	4.5345	4.0818	1.0909	4.9400	5.2778	2.4641	2.4926	5.4361	4.6812	3.5778	4.6393	1.7608	1.7727		4.4029	5.1977	5.9286	5.9787	5.1422	5.9286
H17	2.7873	2.9143	2.1807	4.2065	3.8921	1.0897	4.9350	2.1630	3.6628	3.0590	2.5504	4.8340	4.5722	4.7686	3.6928	4.4029		1.7630	1.7608	4.7686	5.0014	5.9787
H18	2.7249	3.5830	2.1524	3.9023	4.3865	1.0891	4.0642	3.3071	4.4523	2.4684	3.0688	4.6830	4.4533	5.0014	3.9793	5.1977	1.7630		1.7727	3.6928	3.9793	5.1422
H19	3.4242	4.0818	2.1622	4.5345	5.2778	1.0909	4.9400	3.5778	4.6393	2.4641	2.4926	5.4361	4.6812	5.9787	5.1422	5.9286	1.7608	1.7727		4.4029	5.1977	5.9286
H20	2.7873	4.2065	2.9143	2.1807	4.9350	3.8921	1.0897	4.8340	4.5722	2.1630	3.6628	3.0590	2.5504	4.7686	5.0014	5.9787	4.7686	3.6928	4.4029		1.7630	1.7608
H21	2.7249	3.9023	3.5830	2.1524	4.0642	4.3865	1.0891	4.6830	4.4533	3.3071	4.4523	2.4684	3.0688	3.6928	3.9793	5.1422	5.0014	3.9793	5.1977	1.7630		1.7727
H22	3.4242	4.5345	4.0818	2.1622	4.9400	5.2778	1.0909	5.4361	4.6812	3.5778	4.6393	2.4641	2.4926	4.4029	5.1977	5.9286	5.9787	5.1422	5.9286	1.7608	1.7727

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.314	N1	C2	H8	108.079
N1	C2	H9	111.149	N1	C3	C6	112.314
N1	C3	H10	108.079	N1	C3	H11	111.149
N1	C4	C7	112.314	N1	C4	H12	108.079
N1	C4	H13	111.149	C2	N1	C3	111.008
C2	N1	C4	111.008	C2	C5	H14	111.993
C2	C5	H15	109.764	C2	C5	H16	110.433
C3	N1	C4	111.008	C3	C6	H17	111.993
C3	C6	H18	109.764	C3	C6	H19	110.433
C4	C7	H20	111.993	C4	C7	H21	109.764
C4	C7	H22	110.433	C5	C2	H8	108.294
C5	C2	H9	110.454	C6	C3	H10	108.294
C6	C3	H11	110.454	C7	C4	H12	108.294
C7	C4	H13	110.454	H8	C2	H9	106.297
H10	C3	H11	106.297	H12	C4	H13	106.296
H14	C5	H15	108.037	H14	C5	H16	107.703
H15	C5	H16	108.817	H17	C6	H18	108.037
H17	C6	H19	107.703	H18	C6	H19	108.817
H20	C7	H21	108.037	H20	C7	H22	107.703
H21	C7	H22	108.817

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CCD/6-31G**

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**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)