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	-290.991951
Energy at 298.15K	-291.009143
HF Energy	-290.240324
Nuclear repulsion energy	332.084139

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	3111	2985	54.01
2	A	3091	2966	6.26
3	A	3062	2938	0.57
4	A	3021	2899	6.29
5	A	2924	2806	175.18
6	A	1565	1502	7.11
7	A	1548	1485	0.03
8	A	1544	1481	1.83
9	A	1469	1409	7.85
10	A	1459	1400	7.05
11	A	1341	1287	2.17
12	A	1207	1158	8.31
13	A	1122	1077	3.38
14	A	1041	998	3.05
15	A	830	797	0.21
16	A	731	702	12.03
17	A	442	424	5.56
18	A	297	285	1.45
19	A	192	184	1.21
20	A	94	91	0.00
21	E	3112	2986	32.09
21	E	3112	2986	32.09
22	E	3094	2969	61.36
22	E	3094	2969	61.36
23	E	3061	2937	24.37
23	E	3061	2937	24.37
24	E	3021	2899	30.34
24	E	3021	2899	30.34
25	E	2917	2799	12.91
25	E	2917	2799	12.91
26	E	1564	1501	5.20
26	E	1564	1501	5.20
27	E	1555	1492	0.43
27	E	1555	1492	0.43
28	E	1542	1480	3.37
28	E	1542	1480	3.37
29	E	1469	1409	9.32
29	E	1469	1409	9.32
30	E	1438	1380	10.79
30	E	1438	1380	10.79
31	E	1353	1298	15.10
31	E	1353	1298	15.10
32	E	1273	1221	15.75
32	E	1273	1221	15.75
33	E	1134	1088	3.62
33	E	1134	1088	3.62
34	E	1105	1060	25.95
34	E	1105	1060	25.95
35	E	945	906	1.55
35	E	945	906	1.55
36	E	825	792	3.37
36	E	825	792	3.37
37	E	477	458	2.86
37	E	477	458	2.86
38	E	320	307	0.63
38	E	320	307	0.63
39	E	220	211	0.04
39	E	220	211	0.04
40	E	83	80	0.22
40	E	83	80	0.22

Unscaled Zero Point Vibrational Energy (zpe) 45553.7 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 43708.8 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
0.07493	0.07493	0.04349

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	0.057
C2	-0.330	1.394	0.473
C3	-1.042	-0.982	0.473
C4	1.372	-0.412	0.473
C5	0.294	2.444	-0.469
C6	-2.264	-0.967	-0.469
C7	1.970	-1.477	-0.469
H8	-1.426	1.500	0.443
H9	-0.021	1.583	1.527
H10	-0.586	-1.985	0.443
H11	-1.360	-0.809	1.527
H12	2.012	0.485	0.443
H13	1.381	-0.773	1.527
H14	1.395	2.394	-0.465
H15	-0.053	2.266	-1.499
H16	0.000	3.463	-0.162
H17	-2.771	0.011	-0.465
H18	-1.936	-1.179	-1.499
H19	-2.999	-1.731	-0.162
H20	1.375	-2.405	-0.465
H21	1.989	-1.087	-1.499
H22	2.999	-1.731	-0.162

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		1.4914	1.4914	1.4914	2.5177	2.5177	2.5177	2.1056	2.1598	2.1056	2.1598	2.1056	2.1598	2.8194	2.7489	3.4695	2.8194	2.7489	3.4695	2.8194	2.7489	3.4695
C2	1.4914		2.4807	2.4807	1.5430	3.1946	3.7969	1.1019	1.1141	3.3888	2.6507	2.5124	2.9551	2.2033	2.1736	2.1890	2.9580	3.6173	4.1586	4.2684	3.9262	4.6094
C3	1.4914	2.4807		2.4807	3.7969	1.5430	3.1946	2.5124	2.9551	1.1019	1.1141	3.3888	2.6507	4.2684	3.9262	4.6094	2.2033	2.1736	2.1890	2.9580	3.6173	4.1586
C4	1.4914	2.4807	2.4807		3.1946	3.7969	1.5430	3.3888	2.6507	2.5124	2.9551	1.1019	1.1141	2.9580	3.6173	4.1586	4.2684	3.9262	4.6094	2.2033	2.1736	2.1890
C5	2.5177	1.5430	3.7969	3.1946		4.2644	4.2644	2.1640	2.1969	4.6075	4.1603	2.7614	3.9394	1.1021	1.1010	1.1035	3.9131	4.3770	5.3267	4.9686	4.0497	4.9844
C6	2.5177	3.1946	1.5430	3.7969	4.2644		4.2644	2.7614	3.9394	2.1640	2.1969	4.6074	4.1603	4.9686	4.0497	4.9844	1.1021	1.1010	1.1035	3.9131	4.3770	5.3267
C7	2.5177	3.7969	3.1946	1.5430	4.2644	4.2644		4.6075	4.1603	2.7614	3.9394	2.1640	2.1969	3.9131	4.3770	5.3267	4.9686	4.0497	4.9844	1.1021	1.1010	1.1035
H8	2.1056	1.1019	2.5124	3.3888	2.1640	2.7614	4.6075		1.7762	3.5852	2.5521	3.5852	3.7712	3.0954	2.4983	2.4999	2.2023	3.3480	3.6447	4.8914	4.7036	5.5125
H9	2.1598	1.1141	2.9551	2.6507	2.1969	3.9394	4.1603	1.7762		3.7712	2.7414	2.5521	2.7414	2.5749	3.1018	2.5272	3.7412	4.5215	4.7646	4.6710	4.5075	4.7907
H10	2.1056	3.3888	1.1019	2.5124	4.6075	2.1640	2.7614	3.5852	3.7712		1.7762	3.5852	2.5521	4.8914	4.7036	5.5125	3.0954	2.4983	2.4999	2.2023	3.3480	3.6447
H11	2.1598	2.6507	1.1141	2.9551	4.1603	2.1969	3.9394	2.5521	2.7414	1.7762		3.7712	2.7414	4.6710	4.5075	4.7907	2.5749	3.1018	2.5272	3.7412	4.5215	4.7646
H12	2.1056	2.5124	3.3888	1.1019	2.7614	4.6074	2.1640	3.5852	2.5521	3.5852	3.7712		1.7762	2.2023	3.3480	3.6447	4.8914	4.7036	5.5125	3.0954	2.4983	2.4999
H13	2.1598	2.9551	2.6507	1.1141	3.9394	4.1603	2.1969	3.7712	2.7414	2.5521	2.7414	1.7762		3.7412	4.5215	4.7646	4.6710	4.5075	4.7907	2.5749	3.1018	2.5272
H14	2.8194	2.2033	4.2684	2.9580	1.1021	4.9686	3.9131	3.0954	2.5749	4.8914	4.6710	2.2023	3.7412		1.7839	1.7835	4.7989	4.9924	6.0343	4.7989	3.6790	4.4360
H15	2.7489	2.1736	3.9262	3.6173	1.1010	4.0497	4.3770	2.4983	3.1018	4.7036	4.5075	3.3480	4.5215	1.7839		1.7951	3.6790	3.9251	5.1418	4.9924	3.9251	5.2033
H16	3.4695	2.1890	4.6094	4.1586	1.1035	4.9844	5.3267	2.4999	2.5272	5.5125	4.7907	3.6447	4.7646	1.7835	1.7951		4.4360	5.2033	5.9973	6.0343	5.1418	5.9973
H17	2.8194	2.9580	2.2033	4.2684	3.9131	1.1021	4.9686	2.2023	3.7412	3.0954	2.5749	4.8914	4.6710	4.7989	3.6790	4.4360		1.7839	1.7835	4.7989	4.9924	6.0343
H18	2.7489	3.6173	2.1736	3.9262	4.3770	1.1010	4.0497	3.3480	4.5215	2.4983	3.1018	4.7036	4.5075	4.9924	3.9251	5.2033	1.7839		1.7951	3.6790	3.9251	5.1418
H19	3.4695	4.1586	2.1890	4.6094	5.3267	1.1035	4.9844	3.6447	4.7646	2.4999	2.5272	5.5125	4.7907	6.0343	5.1418	5.9973	1.7835	1.7951		4.4360	5.2033	5.9973
H20	2.8194	4.2684	2.9580	2.2033	4.9686	3.9131	1.1021	4.8914	4.6710	2.2023	3.7412	3.0954	2.5749	4.7989	4.9924	6.0343	4.7989	3.6790	4.4360		1.7839	1.7835
H21	2.7489	3.9262	3.6173	2.1736	4.0497	4.3770	1.1010	4.7036	4.5075	3.3480	4.5215	2.4983	3.1018	3.6790	3.9251	5.1418	4.9924	3.9251	5.2033	1.7839		1.7951
H22	3.4695	4.6094	4.1586	2.1890	4.9844	5.3267	1.1035	5.5125	4.7907	3.6447	4.7646	2.4999	2.5272	4.4360	5.2033	5.9973	6.0343	5.1418	5.9973	1.7835	1.7951

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.128	N1	C2	H8	107.621
N1	C2	H9	111.152	N1	C3	C6	112.128
N1	C3	H10	107.621	N1	C3	H11	111.152
N1	C4	C7	112.128	N1	C4	H12	107.621
N1	C4	H13	111.152	C2	N1	C3	112.543
C2	N1	C4	112.543	C2	C5	H14	111.723
C2	C5	H15	109.448	C2	C5	H16	110.506
C3	N1	C4	112.543	C3	C6	H17	111.723
C3	C6	H18	109.448	C3	C6	H19	110.506
C4	C7	H20	111.723	C4	C7	H21	109.448
C4	C7	H22	110.506	C5	C2	H8	108.654
C5	C2	H9	110.502	C6	C3	H10	108.654
C6	C3	H11	110.502	C7	C4	H12	108.654
C7	C4	H13	110.503	H8	C2	H9	106.551
H10	C3	H11	106.551	H12	C4	H13	106.551
H14	C5	H15	108.135	H14	C5	H16	107.920
H15	C5	H16	109.037	H17	C6	H18	108.135
H17	C6	H19	107.920	H18	C6	H19	109.037
H20	C7	H21	108.135	H20	C7	H22	107.920
H21	C7	H22	109.037

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)