CCCBDB calculation results Page

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

Energy calculated at B3LYP/cc-pVTZ

	hartrees
Energy at 0K	-292.526631
Energy at 298.15K	-292.543735
HF Energy	-292.526631
Nuclear repulsion energy	336.139262

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 B3LYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3099	2996	56.04
2	A	3088	2985	4.91
3	A	3071	2968	0.00
4	A	3030	2929	10.28
5	A	2912	2815	218.00
6	A	1517	1467	10.52
7	A	1493	1443	1.94
8	A	1489	1439	1.58
9	A	1419	1372	14.72
10	A	1410	1363	1.67
11	A	1322	1278	5.09
12	A	1172	1132	10.54
13	A	1089	1053	2.90
14	A	1022	987	5.61
15	A	814	787	0.01
16	A	746	721	12.13
17	A	437	422	3.20
18	A	295	285	1.19
19	A	190	183	0.59
20	A	92	89	0.02
21	E	3101	2998	42.31
21	E	3101	2998	42.31
22	E	3092	2988	48.32
22	E	3092	2988	48.33
23	E	3067	2964	12.01
23	E	3067	2964	12.01
24	E	3030	2929	31.24
24	E	3030	2929	31.24
25	E	2900	2803	21.04
25	E	2900	2803	21.04
26	E	1513	1462	4.85
26	E	1513	1462	4.85
27	E	1502	1451	1.25
27	E	1502	1451	1.25
28	E	1488	1438	2.30
28	E	1488	1438	2.30
29	E	1417	1369	17.78
29	E	1417	1369	17.78
30	E	1399	1353	2.74
30	E	1399	1353	2.74
31	E	1327	1283	20.24
31	E	1327	1283	20.24
32	E	1236	1195	21.86
32	E	1236	1195	21.86
33	E	1101	1065	7.06
33	E	1101	1065	7.06
34	E	1081	1045	31.17
34	E	1081	1045	31.18
35	E	926	895	1.31
35	E	926	895	1.31
36	E	803	777	3.66
36	E	803	777	3.66
37	E	475	459	1.83
37	E	475	459	1.83
38	E	309	299	0.36
38	E	309	299	0.36
39	E	211	204	0.04
39	E	211	204	0.04
40	E	85	82	0.20
40	E	85	82	0.20

Unscaled Zero Point Vibrational Energy (zpe) 44914.8 cm^-1
Scaled (by 0.9666) Zero Point Vibrational Energy (zpe) 43414.6 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 B3LYP/cc-pVTZ

A	B	C
0.07678	0.07678	0.04400

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

Geometric Data calculated at B3LYP/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.018
C2	-0.334	1.362	0.440
C3	-1.012	-0.971	0.440
C4	1.347	-0.391	0.440
C5	0.303	2.439	-0.433
C6	-2.264	-0.957	-0.433
C7	1.961	-1.482	-0.433
H8	-1.417	1.474	0.384
H9	-0.064	1.526	1.497
H10	-0.568	-1.964	0.384
H11	-1.289	-0.818	1.497
H12	1.985	0.490	0.384
H13	1.353	-0.707	1.497
H14	1.392	2.403	-0.403
H15	-0.008	2.319	-1.471
H16	0.000	3.430	-0.092
H17	-2.777	0.005	-0.403
H18	-2.004	-1.166	-1.471
H19	-2.971	-1.715	-0.092
H20	1.385	-2.407	-0.403
H21	2.012	-1.153	-1.471
H22	2.971	-1.715	-0.092

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		1.4645	1.4645	1.4645	2.4987	2.4987	2.4987	2.0773	2.1257	2.0773	2.1257	2.0773	2.1257	2.8089	2.7559	3.4322	2.8089	2.7559	3.4322	2.8089	2.7559	3.4322
C2	1.4645		2.4295	2.4295	1.5255	3.1403	3.7573	1.0896	1.1038	3.3351	2.6048	2.4790	2.8723	2.1853	2.1615	2.1615	2.9189	3.5819	4.0870	4.2279	3.9346	4.5473
C3	1.4645	2.4295		2.4295	3.7573	1.5255	3.1403	2.4790	2.8723	1.0896	1.1038	3.3351	2.6048	4.2279	3.9346	4.5473	2.1853	2.1615	2.1615	2.9189	3.5819	4.0870
C4	1.4645	2.4295	2.4295		3.1403	3.7573	1.5255	3.3351	2.6048	2.4790	2.8723	1.0896	1.1038	2.9189	3.5819	4.0870	4.2279	3.9346	4.5473	2.1853	2.1615	2.1615
C5	2.4987	1.5255	3.7573	3.1403		4.2568	4.2568	2.1345	2.1666	4.5624	4.1074	2.7012	3.8375	1.0904	1.0901	1.0915	3.9261	4.4042	5.3002	4.9655	4.1108	4.9487
C6	2.4987	3.1403	1.5255	3.7573	4.2568		4.2568	2.7012	3.8375	2.1345	2.1666	4.5624	4.1074	4.9655	4.1108	4.9487	1.0904	1.0901	1.0915	3.9261	4.4042	5.3002
C7	2.4987	3.7573	3.1403	1.5255	4.2568	4.2568		4.5624	4.1074	2.7012	3.8375	2.1345	2.1666	3.9261	4.4042	5.3002	4.9655	4.1108	4.9487	1.0904	1.0901	1.0915
H8	2.0773	1.0896	2.4790	3.3351	2.1345	2.7012	4.5624		1.7524	3.5418	2.5519	3.5418	3.6976	3.0618	2.4781	2.4617	2.1520	3.2800	3.5799	4.8514	4.7012	5.4454
H9	2.1257	1.1038	2.8723	2.6048	2.1666	3.8375	4.1074	1.7524		3.6976	2.6449	2.5519	2.6449	2.5502	3.0728	2.4814	3.6450	4.4518	4.6343	4.6021	4.5050	4.7159
H10	2.0773	3.3351	1.0896	2.4790	4.5624	2.1345	2.7012	3.5418	3.6976		1.7524	3.5418	2.5519	4.8514	4.7012	5.4454	3.0618	2.4781	2.4617	2.1520	3.2800	3.5799
H11	2.1257	2.6048	1.1038	2.8723	4.1074	2.1666	3.8375	2.5519	2.6449	1.7524		3.6976	2.6449	4.6021	4.5050	4.7159	2.5502	3.0728	2.4814	3.6450	4.4518	4.6343
H12	2.0773	2.4790	3.3351	1.0896	2.7012	4.5624	2.1345	3.5418	2.5519	3.5418	3.6976		1.7524	2.1520	3.2800	3.5799	4.8514	4.7012	5.4454	3.0618	2.4781	2.4617
H13	2.1257	2.8723	2.6048	1.1038	3.8375	4.1074	2.1666	3.6976	2.6449	2.5519	2.6449	1.7524		3.6450	4.4518	4.6343	4.6021	4.5050	4.7159	2.5502	3.0728	2.4814
H14	2.8089	2.1853	4.2279	2.9189	1.0904	4.9655	3.9261	3.0618	2.5502	4.8514	4.6021	2.1520	3.6450		1.7626	1.7585	4.8101	5.0412	6.0078	4.8101	3.7638	4.4211
H15	2.7559	2.1615	3.9346	3.5819	1.0901	4.1108	4.4042	2.4781	3.0728	4.7012	4.5050	3.2800	4.4518	1.7626		1.7714	3.7638	4.0163	5.1920	5.0412	4.0163	5.2006
H16	3.4322	2.1615	4.5473	4.0870	1.0915	4.9487	5.3002	2.4617	2.4814	5.4454	4.7159	3.5799	4.6343	1.7585	1.7714		4.4211	5.2006	5.9417	6.0078	5.1920	5.9417
H17	2.8089	2.9189	2.1853	4.2279	3.9261	1.0904	4.9655	2.1520	3.6450	3.0618	2.5502	4.8514	4.6021	4.8101	3.7638	4.4211		1.7626	1.7585	4.8101	5.0412	6.0078
H18	2.7559	3.5819	2.1615	3.9346	4.4042	1.0901	4.1108	3.2800	4.4518	2.4781	3.0728	4.7012	4.5050	5.0412	4.0163	5.2006	1.7626		1.7714	3.7638	4.0163	5.1920
H19	3.4322	4.0870	2.1615	4.5473	5.3002	1.0915	4.9487	3.5799	4.6343	2.4617	2.4814	5.4454	4.7159	6.0078	5.1920	5.9417	1.7585	1.7714		4.4211	5.2006	5.9417
H20	2.8089	4.2279	2.9189	2.1853	4.9655	3.9261	1.0904	4.8514	4.6021	2.1520	3.6450	3.0618	2.5502	4.8101	5.0412	6.0078	4.8101	3.7638	4.4211		1.7626	1.7585
H21	2.7559	3.9346	3.5819	2.1615	4.1108	4.4042	1.0901	4.7012	4.5050	3.2800	4.4518	2.4781	3.0728	3.7638	4.0163	5.1920	5.0412	4.0163	5.2006	1.7626		1.7714
H22	3.4322	4.5473	4.0870	2.1615	4.9487	5.3002	1.0915	5.4454	4.7159	3.5799	4.6343	2.4617	2.4814	4.4211	5.2006	5.9417	6.0078	5.1920	5.9417	1.7585	1.7714

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.364	N1	C2	H8	107.946
N1	C2	H9	110.939	N1	C3	C6	113.364
N1	C3	H10	107.946	N1	C3	H11	110.939
N1	C4	C7	113.364	N1	C4	H12	107.946
N1	C4	H13	110.939	C2	N1	C3	112.083
C2	N1	C4	112.083	C2	C5	H14	112.252
C2	C5	H15	110.350	C2	C5	H16	110.266
C3	N1	C4	112.083	C3	C6	H17	112.252
C3	C6	H18	110.350	C3	C6	H19	110.266
C4	C7	H20	112.252	C4	C7	H21	110.350
C4	C7	H22	110.266	C5	C2	H8	108.268
C5	C2	H9	109.946	C6	C3	H10	108.268
C6	C3	H11	109.946	C7	C4	H12	108.268
C7	C4	H13	109.946	H8	C2	H9	106.057
H10	C3	H11	106.057	H12	C4	H13	106.057
H14	C5	H15	107.871	H14	C5	H16	107.400
H15	C5	H16	108.573	H17	C6	H18	107.871
H17	C6	H19	107.400	H18	C6	H19	108.573
H20	C7	H21	107.871	H20	C7	H22	107.400
H21	C7	H22	108.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.190
2	C	-0.061
3	C	-0.061
4	C	-0.061
5	C	-0.291
6	C	-0.291
7	C	-0.291
8	H	0.088
9	H	0.054
10	H	0.088
11	H	0.054
12	H	0.088
13	H	0.054
14	H	0.089
15	H	0.095
16	H	0.089
17	H	0.089
18	H	0.095
19	H	0.089
20	H	0.089
21	H	0.095
22	H	0.089

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.508	0.508
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.100	0.000	0.000
y	0.000	-47.100	0.000
z	0.000	0.000	-49.534

Traceless
	x	y	z
x	1.217	0.000	0.000
y	0.000	1.217	0.000
z	0.000	0.000	-2.434

Polar
3z²-r²	-4.867
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	13.249	0.000	0.000
y	0.000	13.249	-0.000
z	0.000	-0.000	11.412

<r²> (average value of r²) Å²

<r²>	289.197
(<r²>)^1/2	17.006

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/cc-pVTZ

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: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)