CCCBDB calculation results Page

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

Energy calculated at CID/6-31G

	hartrees
Energy at 0K	-290.844703
Energy at 298.15K	-290.862103
HF Energy	-290.244869
Nuclear repulsion energy	334.696468

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 CID/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3214	3006	54.99
2	A	3193	2986	8.11
3	A	3171	2966	0.27
4	A	3126	2923	5.75
5	A	3032	2835	193.17
6	A	1619	1514	7.46
7	A	1598	1495	0.06
8	A	1594	1491	2.30
9	A	1521	1423	10.60
10	A	1514	1416	5.59
11	A	1392	1302	2.60
12	A	1248	1167	10.22
13	A	1165	1090	4.31
14	A	1078	1008	2.69
15	A	857	801	0.22
16	A	767	717	12.48
17	A	454	425	6.54
18	A	301	282	1.52
19	A	197	184	1.52
20	A	92	86	0.00
21	E	3216	3007	39.09
21	E	3216	3007	39.09
22	E	3197	2990	64.15
22	E	3197	2990	64.15
23	E	3168	2962	22.77
23	E	3168	2962	22.77
24	E	3123	2921	34.53
24	E	3123	2921	34.53
25	E	3023	2827	14.56
25	E	3023	2827	14.56
26	E	1618	1513	5.34
26	E	1618	1513	5.34
27	E	1606	1502	0.55
27	E	1606	1502	0.55
28	E	1592	1489	4.12
28	E	1592	1489	4.12
29	E	1521	1423	11.11
29	E	1521	1423	11.11
30	E	1493	1397	12.76
30	E	1493	1397	12.76
31	E	1408	1317	19.06
31	E	1408	1317	19.06
32	E	1325	1239	19.34
32	E	1325	1239	19.34
33	E	1176	1100	6.22
33	E	1176	1100	6.22
34	E	1152	1077	27.51
34	E	1152	1077	27.51
35	E	981	918	1.22
35	E	981	918	1.22
36	E	854	799	3.81
36	E	854	799	3.81
37	E	492	460	2.71
37	E	492	460	2.71
38	E	331	309	0.58
38	E	331	309	0.58
39	E	226	211	0.05
39	E	226	211	0.05
40	E	83	77	0.21
40	E	83	77	0.21

Unscaled Zero Point Vibrational Energy (zpe) 47151.3 cm^-1
Scaled (by 0.9352) Zero Point Vibrational Energy (zpe) 44095.9 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 CID/6-31G

A	B	C
0.07599	0.07599	0.04441

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

Geometric Data calculated at CID/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.098
C2	-0.322	1.389	0.480
C3	-1.041	-0.974	0.480
C4	1.364	-0.415	0.480
C5	0.285	2.415	-0.484
C6	-2.234	-0.960	-0.484
C7	1.948	-1.454	-0.484
H8	-1.409	1.496	0.463
H9	-0.004	1.600	1.515
H10	-0.591	-1.968	0.463
H11	-1.384	-0.803	1.515
H12	2.000	0.472	0.463
H13	1.387	-0.797	1.515
H14	1.376	2.364	-0.495
H15	-0.073	2.222	-1.497
H16	0.000	3.430	-0.193
H17	-2.735	0.010	-0.495
H18	-1.888	-1.174	-1.497
H19	-2.970	-1.715	-0.193
H20	1.359	-2.374	-0.495
H21	1.961	-1.048	-1.497
H22	2.970	-1.715	-0.193

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		1.4759	1.4759	1.4759	2.4998	2.4998	2.4998	2.0872	2.1374	2.0872	2.1374	2.0872	2.1374	2.7986	2.7358	3.4423	2.7986	2.7358	3.4423	2.7986	2.7358	3.4423
C2	1.4759		2.4691	2.4691	1.5329	3.1778	3.7638	1.0917	1.1036	3.3674	2.6460	2.4968	2.9614	2.1877	2.1595	2.1736	2.9447	3.5950	4.1349	4.2346	3.8803	4.5747
C3	1.4759	2.4691		2.4691	3.7638	1.5329	3.1778	2.4968	2.9614	1.0917	1.1036	3.3674	2.6460	4.2346	3.8803	4.5747	2.1877	2.1595	2.1736	2.9447	3.5950	4.1349
C4	1.4759	2.4691	2.4691		3.1778	3.7638	1.5329	3.3674	2.6460	2.4968	2.9614	1.0917	1.1036	2.9447	3.5950	4.1349	4.2346	3.8803	4.5747	2.1877	2.1595	2.1736
C5	2.4998	1.5329	3.7638	3.1778		4.2111	4.2111	2.1469	2.1777	4.5685	4.1392	2.7587	3.9397	1.0924	1.0914	1.0939	3.8605	4.3158	5.2664	4.9072	3.9780	4.9343
C6	2.4998	3.1778	1.5329	3.7638	4.2111		4.2111	2.7587	3.9397	2.1469	2.1777	4.5685	4.1392	4.9072	3.9780	4.9343	1.0924	1.0914	1.0939	3.8605	4.3158	5.2664
C7	2.4998	3.7638	3.1778	1.5329	4.2111	4.2111		4.5685	4.1392	2.7587	3.9397	2.1469	2.1777	3.8605	4.3158	5.2664	4.9072	3.9780	4.9343	1.0924	1.0914	1.0939
H8	2.0872	1.0917	2.4968	3.3674	2.1469	2.7587	4.5685		1.7582	3.5592	2.5286	3.5592	3.7657	3.0702	2.4806	2.4811	2.2102	3.3465	3.6305	4.8531	4.6548	5.4698
H9	2.1374	1.1036	2.9614	2.6460	2.1777	3.9397	4.1392	1.7582		3.7657	2.7709	2.5286	2.7709	2.5548	3.0761	2.5038	3.7452	4.5072	4.7652	4.6567	4.4656	4.7700
H10	2.0872	3.3674	1.0917	2.4968	4.5685	2.1469	2.7587	3.5592	3.7657		1.7582	3.5592	2.5286	4.8531	4.6548	5.4698	3.0702	2.4806	2.4811	2.2102	3.3465	3.6305
H11	2.1374	2.6460	1.1036	2.9614	4.1392	2.1777	3.9397	2.5286	2.7709	1.7582		3.7657	2.7709	4.6567	4.4656	4.7700	2.5548	3.0761	2.5038	3.7452	4.5072	4.7652
H12	2.0872	2.4968	3.3674	1.0917	2.7587	4.5685	2.1469	3.5592	2.5286	3.5592	3.7657		1.7582	2.2102	3.3465	3.6305	4.8531	4.6548	5.4698	3.0702	2.4806	2.4811
H13	2.1374	2.9614	2.6460	1.1036	3.9397	4.1392	2.1777	3.7657	2.7709	2.5286	2.7709	1.7582		3.7452	4.5072	4.7652	4.6567	4.4656	4.7700	2.5548	3.0761	2.5038
H14	2.7986	2.1877	4.2346	2.9447	1.0924	4.9072	3.8605	3.0702	2.5548	4.8531	4.6567	2.2102	3.7452		1.7673	1.7668	4.7375	4.9168	5.9682	4.7375	3.6037	4.3895
H15	2.7358	2.1595	3.8803	3.5950	1.0914	3.9780	4.3158	2.4806	3.0761	4.6548	4.4656	3.3465	4.5072	1.7673		1.7782	3.6037	3.8509	5.0593	4.9168	3.8509	5.1438
H16	3.4423	2.1736	4.5747	4.1349	1.0939	4.9343	5.2664	2.4811	2.5038	5.4698	4.7700	3.6305	4.7652	1.7668	1.7782		4.3895	5.1438	5.9408	5.9682	5.0593	5.9408
H17	2.7986	2.9447	2.1877	4.2346	3.8605	1.0924	4.9072	2.2102	3.7452	3.0702	2.5548	4.8531	4.6567	4.7375	3.6037	4.3895		1.7673	1.7668	4.7375	4.9168	5.9682
H18	2.7358	3.5950	2.1595	3.8803	4.3158	1.0914	3.9780	3.3465	4.5072	2.4806	3.0761	4.6548	4.4656	4.9168	3.8509	5.1438	1.7673		1.7782	3.6037	3.8509	5.0593
H19	3.4423	4.1349	2.1736	4.5747	5.2664	1.0939	4.9343	3.6305	4.7652	2.4811	2.5038	5.4698	4.7700	5.9682	5.0593	5.9408	1.7668	1.7782		4.3895	5.1438	5.9408
H20	2.7986	4.2346	2.9447	2.1877	4.9072	3.8605	1.0924	4.8531	4.6567	2.2102	3.7452	3.0702	2.5548	4.7375	4.9168	5.9682	4.7375	3.6037	4.3895		1.7673	1.7668
H21	2.7358	3.8803	3.5950	2.1595	3.9780	4.3158	1.0914	4.6548	4.4656	3.3465	4.5072	2.4806	3.0761	3.6037	3.8509	5.0593	4.9168	3.8509	5.1438	1.7673		1.7782
H22	3.4423	4.5747	4.1349	2.1736	4.9343	5.2664	1.0939	5.4698	4.7700	3.6305	4.7652	2.4811	2.5038	4.3895	5.1438	5.9408	5.9682	5.0593	5.9408	1.7668	1.7782

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.354	N1	C2	H8	107.819
N1	C2	H9	111.093	N1	C3	C6	112.354
N1	C3	H10	107.819	N1	C3	H11	111.093
N1	C4	C7	112.354	N1	C4	H12	107.819
N1	C4	H13	111.093	C2	N1	C3	113.541
C2	N1	C4	113.541	C2	C5	H14	111.781
C2	C5	H15	109.604	C2	C5	H16	110.565
C3	N1	C4	113.541	C3	C6	H17	111.781
C3	C6	H18	109.604	C3	C6	H19	110.565
C4	C7	H20	111.781	C4	C7	H21	109.604
C4	C7	H22	110.565	C5	C2	H8	108.594
C5	C2	H9	110.312	C6	C3	H10	108.594
C6	C3	H11	110.312	C7	C4	H12	108.594
C7	C4	H13	110.312	H8	C2	H9	106.427
H10	C3	H11	106.427	H12	C4	H13	106.427
H14	C5	H15	108.051	H14	C5	H16	107.828
H15	C5	H16	108.929	H17	C6	H18	108.051
H17	C6	H19	107.828	H18	C6	H19	108.929
H20	C7	H21	108.051	H20	C7	H22	107.828
H21	C7	H22	108.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CID/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: CID/6-31G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)