CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G*

	hartrees
Energy at 0K	-52.222746
Energy at 298.15K	-52.239950
HF Energy	-51.316142
Nuclear repulsion energy	191.729830

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 MP2/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	3034	52.90
2	A	3180	3019	18.33
3	A	3153	2993	2.95
4	A	3088	2932	5.24
5	A	3006	2854	203.27
6	A	1541	1463	12.31
7	A	1516	1439	0.31
8	A	1512	1436	1.55
9	A	1449	1376	10.91
10	A	1420	1348	0.23
11	A	1338	1270	2.83
12	A	1196	1136	14.16
13	A	1107	1051	1.21
14	A	1055	1002	8.82
15	A	831	789	0.02
16	A	766	727	9.79
17	A	452	429	3.22
18	A	321	305	0.78
19	A	192	183	0.93
20	A	93	88	0.00
21	E	3198	3037	48.32
21	E	3198	3037	48.32
22	E	3182	3021	49.63
22	E	3182	3021	49.63
23	E	3152	2992	26.69
23	E	3152	2992	26.69
24	E	3088	2932	41.11
24	E	3088	2932	41.11
25	E	2999	2847	12.87
25	E	2999	2847	12.87
26	E	1536	1459	6.39
26	E	1536	1459	6.39
27	E	1525	1448	0.53
27	E	1525	1448	0.53
28	E	1514	1437	3.62
28	E	1514	1437	3.62
29	E	1447	1374	20.67
29	E	1447	1374	20.67
30	E	1405	1334	7.19
30	E	1405	1334	7.19
31	E	1346	1278	17.35
31	E	1346	1278	17.35
32	E	1252	1188	18.30
32	E	1252	1188	18.30
33	E	1129	1072	7.14
33	E	1129	1072	7.14
34	E	1110	1054	17.41
34	E	1110	1054	17.41
35	E	945	898	1.05
35	E	945	898	1.05
36	E	810	769	3.31
36	E	810	769	3.31
37	E	479	455	3.48
37	E	479	455	3.48
38	E	314	298	0.69
38	E	314	298	0.69
39	E	219	208	0.02
39	E	219	208	0.02
40	E	96	91	0.28
40	E	96	91	0.28

Unscaled Zero Point Vibrational Energy (zpe) 45951.8 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 43626.6 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 MP2/CEP-31G*

A	B	C
0.07609	0.07609	0.04332

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

Geometric Data calculated at MP2/CEP-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.061
C2	0.344	1.355	-0.432
C3	1.001	-0.975	-0.432
C4	-1.345	-0.380	-0.432
C5	-0.318	2.466	0.409
C6	2.295	-0.957	0.409
C7	-1.976	-1.508	0.409
H8	1.438	1.475	-0.362
H9	0.074	1.468	-1.509
H10	0.559	-1.983	-0.362
H11	1.234	-0.799	-1.509
H12	-1.996	0.508	-0.362
H13	-1.309	-0.670	-1.509
H14	-1.420	2.425	0.360
H15	-0.014	2.362	1.465
H16	0.000	3.460	0.042
H17	2.810	0.017	0.360
H18	2.052	-1.168	1.465
H19	2.996	-1.730	0.042
H20	-1.390	-2.442	0.360
H21	-2.038	-1.193	1.465
H22	-2.996	-1.730	0.042

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		1.4819	1.4819	1.4819	2.5107	2.5107	2.5107	2.1028	2.1505	2.1028	2.1505	2.1028	2.1505	2.8260	2.7478	3.4599	2.8260	2.7478	3.4599	2.8260	2.7478	3.4599
C2	1.4819		2.4207	2.4207	1.5429	3.1400	3.7800	1.1029	1.1157	3.3449	2.5670	2.4896	2.8264	2.2096	2.1776	2.1852	2.9154	3.5896	4.0959	4.2484	3.9704	4.5711
C3	1.4819	2.4207		2.4207	3.7800	1.5429	3.1400	2.4896	2.8264	1.1029	1.1157	3.3449	2.5670	4.2484	3.9704	4.5711	2.2096	2.1776	2.1852	2.9154	3.5896	4.0959
C4	1.4819	2.4207	2.4207		3.1400	3.7800	1.5429	3.3449	2.5670	2.4896	2.8264	1.1029	1.1157	2.9154	3.5896	4.0959	4.2484	3.9704	4.5711	2.2096	2.1776	2.1852
C5	2.5107	1.5429	3.7800	3.1400		4.3065	4.3065	2.1586	2.1972	4.5993	4.0922	2.6919	3.8069	1.1034	1.1039	1.1063	3.9731	4.4657	5.3597	5.0240	4.1788	4.9913
C6	2.5107	3.1400	1.5429	3.7800	4.3065		4.3065	2.6919	3.8069	2.1586	2.1972	4.5993	4.0922	5.0240	4.1788	4.9913	1.1034	1.1039	1.1063	3.9731	4.4657	5.3597
C7	2.5107	3.7800	3.1400	1.5429	4.3065	4.3065		4.5993	4.0922	2.6919	3.8069	2.1586	2.1972	3.9731	4.4657	5.3597	5.0240	4.1788	4.9913	1.1034	1.1039	1.1063
H8	2.1028	1.1029	2.4896	3.3449	2.1586	2.6919	4.5993		1.7814	3.5677	2.5546	3.5677	3.6686	3.0966	2.4968	2.4839	2.1286	3.2718	3.5868	4.8850	4.7476	5.4860
H9	2.1505	1.1157	2.8264	2.5670	2.1972	3.8069	4.0922	1.7814		3.6686	2.5466	2.5546	2.5466	2.5767	3.1066	2.5253	3.6170	4.4396	4.6014	4.5748	4.5157	4.6973
H10	2.1028	3.3449	1.1029	2.4896	4.5993	2.1586	2.6919	3.5677	3.6686		1.7814	3.5677	2.5546	4.8850	4.7476	5.4860	3.0966	2.4968	2.4839	2.1286	3.2718	3.5868
H11	2.1505	2.5670	1.1157	2.8264	4.0922	2.1972	3.8069	2.5546	2.5466	1.7814		3.6686	2.5466	4.5748	4.5157	4.6973	2.5767	3.1066	2.5253	3.6170	4.4396	4.6014
H12	2.1028	2.4896	3.3449	1.1029	2.6919	4.5993	2.1586	3.5677	2.5546	3.5677	3.6686		1.7814	2.1286	3.2718	3.5868	4.8850	4.7476	5.4860	3.0966	2.4968	2.4839
H13	2.1505	2.8264	2.5670	1.1157	3.8069	4.0922	2.1972	3.6686	2.5466	2.5546	2.5466	1.7814		3.6170	4.4396	4.6014	4.5748	4.5157	4.6973	2.5767	3.1066	2.5253
H14	2.8260	2.2096	4.2484	2.9154	1.1034	5.0240	3.9731	3.0966	2.5767	4.8850	4.5748	2.1286	3.6170		1.7891	1.7853	4.8673	5.1177	6.0718	4.8673	3.8336	4.4555
H15	2.7478	2.1776	3.9704	3.5896	1.1039	4.1788	4.4657	2.4968	3.1066	4.7476	4.5157	3.2718	4.4396	1.7891		1.7977	3.8336	4.0905	5.2754	5.1177	4.0905	5.2591
H16	3.4599	2.1852	4.5711	4.0959	1.1063	4.9913	5.3597	2.4839	2.5253	5.4860	4.6973	3.5868	4.6014	1.7853	1.7977		4.4555	5.2591	5.9927	6.0718	5.2754	5.9927
H17	2.8260	2.9154	2.2096	4.2484	3.9731	1.1034	5.0240	2.1286	3.6170	3.0966	2.5767	4.8850	4.5748	4.8673	3.8336	4.4555		1.7891	1.7853	4.8673	5.1177	6.0718
H18	2.7478	3.5896	2.1776	3.9704	4.4657	1.1039	4.1788	3.2718	4.4396	2.4968	3.1066	4.7476	4.5157	5.1177	4.0905	5.2591	1.7891		1.7977	3.8336	4.0905	5.2754
H19	3.4599	4.0959	2.1852	4.5711	5.3597	1.1063	4.9913	3.5868	4.6014	2.4839	2.5253	5.4860	4.6973	6.0718	5.2754	5.9927	1.7853	1.7977		4.4555	5.2591	5.9927
H20	2.8260	4.2484	2.9154	2.2096	5.0240	3.9731	1.1034	4.8850	4.5748	2.1286	3.6170	3.0966	2.5767	4.8673	5.1177	6.0718	4.8673	3.8336	4.4555		1.7891	1.7853
H21	2.7478	3.9704	3.5896	2.1776	4.1788	4.4657	1.1039	4.7476	4.5157	3.2718	4.4396	2.4968	3.1066	3.8336	4.0905	5.2754	5.1177	4.0905	5.2591	1.7891		1.7977
H22	3.4599	4.5711	4.0959	2.1852	4.9913	5.3597	1.1063	5.4860	4.6973	3.5868	4.6014	2.4839	2.5253	4.4555	5.2591	5.9927	6.0718	5.2754	5.9927	1.7853	1.7977

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.190	N1	C2	H8	107.986
N1	C2	H9	110.982	N1	C3	C6	112.190
N1	C3	H10	107.986	N1	C3	H11	110.982
N1	C4	C7	112.190	N1	C4	H12	107.986
N1	C4	H13	110.982	C2	N1	C3	109.524
C2	N1	C4	109.524	C2	C5	H14	112.159
C2	C5	H15	109.603	C2	C5	H16	110.054
C3	N1	C4	109.524	C3	C6	H17	112.159
C3	C6	H18	109.603	C3	C6	H19	110.054
C4	C7	H20	112.159	C4	C7	H21	109.603
C4	C7	H22	110.054	C5	C2	H8	108.198
C5	C2	H9	110.441	C6	C3	H10	108.198
C6	C3	H11	110.441	C7	C4	H12	108.198
C7	C4	H13	110.441	H8	C2	H9	106.826
H10	C3	H11	106.826	H12	C4	H13	106.826
H14	C5	H15	108.302	H14	C5	H16	107.786
H15	C5	H16	108.856	H17	C6	H18	108.302
H17	C6	H19	107.786	H18	C6	H19	108.856
H20	C7	H21	108.302	H20	C7	H22	107.786
H21	C7	H22	108.856

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/CEP-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: MP2/CEP-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)