CCCBDB calculation results Page

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

Energy calculated at MP2/STO-3G

	hartrees
Energy at 0K	-287.294488
Energy at 298.15K	-287.311226
HF Energy	-286.922573
Nuclear repulsion energy	328.738461

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3565	3108	3.36
2	A	3555	3099	1.26
3	A	3498	3050	7.34
4	A	3379	2946	0.23
5	A	3351	2922	36.02
6	A	1743	1519	1.03
7	A	1730	1508	0.54
8	A	1714	1494	0.30
9	A	1618	1410	0.07
10	A	1568	1367	5.06
11	A	1442	1258	1.28
12	A	1289	1124	9.11
13	A	1194	1041	2.02
14	A	1134	988	2.40
15	A	900	784	0.78
16	A	803	700	4.02
17	A	463	404	2.50
18	A	317	276	0.71
19	A	179	156	0.52
20	A	86	75	0.01
21	E	3566	3109	2.64
21	E	3566	3109	2.64
22	E	3555	3100	3.98
22	E	3555	3100	3.98
23	E	3499	3051	3.27
23	E	3499	3051	3.27
24	E	3379	2946	2.77
24	E	3379	2946	2.77
25	E	3354	2925	3.83
25	E	3354	2925	3.83
26	E	1739	1517	0.10
26	E	1739	1517	0.10
27	E	1731	1510	0.60
27	E	1731	1510	0.60
28	E	1713	1493	1.40
28	E	1713	1493	1.40
29	E	1620	1412	1.65
29	E	1620	1412	1.65
30	E	1542	1345	38.49
30	E	1542	1345	38.49
31	E	1449	1263	10.42
31	E	1449	1263	10.42
32	E	1346	1174	2.67
32	E	1346	1174	2.67
33	E	1206	1052	1.05
33	E	1206	1052	1.05
34	E	1192	1039	4.14
34	E	1192	1039	4.14
35	E	1027	896	0.42
35	E	1027	896	0.42
36	E	880	767	1.93
36	E	880	767	1.93
37	E	497	433	1.50
37	E	497	433	1.50
38	E	299	260	0.64
38	E	299	260	0.64
39	E	204	178	0.06
39	E	204	178	0.06
40	E	97	84	0.23
40	E	97	84	0.23

Unscaled Zero Point Vibrational Energy (zpe) 50656.0 cm^-1
Scaled (by 0.8719) Zero Point Vibrational Energy (zpe) 44167.0 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/STO-3G

A	B	C
0.07379	0.07379	0.04141

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

Geometric Data calculated at MP2/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.140
C2	0.358	1.379	-0.411
C3	1.015	-0.999	-0.411
C4	-1.373	-0.380	-0.411
C5	-0.361	2.523	0.372
C6	2.365	-0.949	0.372
C7	-2.004	-1.574	0.372
H8	1.450	1.515	-0.294
H9	0.131	1.464	-1.499
H10	0.587	-2.013	-0.294
H11	1.202	-0.846	-1.499
H12	-2.037	0.498	-0.294
H13	-1.334	-0.618	-1.499
H14	-1.454	2.490	0.234
H15	-0.144	2.440	1.450
H16	0.000	3.503	0.015
H17	2.883	0.014	0.234
H18	2.185	-1.096	1.450
H19	3.034	-1.752	0.015
H20	-1.429	-2.504	0.234
H21	-2.041	-1.344	1.450
H22	-3.034	-1.752	0.015

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		1.5276	1.5276	1.5276	2.5592	2.5592	2.5592	2.1412	2.2019	2.1412	2.2019	2.1412	2.2019	2.8849	2.7730	3.5053	2.8849	2.7730	3.5053	2.8849	2.7730	3.5053
C2	1.5276		2.4676	2.4676	1.5615	3.1723	3.8619	1.1067	1.1146	3.4017	2.6168	2.5539	2.8345	2.2209	2.2000	2.1956	2.9424	3.5952	4.1404	4.3231	4.0786	4.6350
C3	1.5276	2.4676		2.4676	3.8619	1.5615	3.1723	2.5539	2.8345	1.1067	1.1146	3.4017	2.6168	4.3231	4.0786	4.6350	2.2209	2.2000	2.1956	2.9424	3.5952	4.1404
C4	1.5276	2.4676	2.4676		3.1723	3.8619	1.5615	3.4017	2.6168	2.5539	2.8345	1.1067	1.1146	2.9424	3.5952	4.1404	4.3231	4.0786	4.6350	2.2209	2.2000	2.1956
C5	2.5592	1.5615	3.8619	3.1723		4.4145	4.4145	2.1771	2.2055	4.6815	4.1586	2.7113	3.7836	1.1021	1.1027	1.1038	4.1036	4.5539	5.4702	5.1413	4.3522	5.0539
C6	2.5592	3.1723	1.5615	3.8619	4.4145		4.4145	2.7113	3.7836	2.1771	2.2055	4.6815	4.1586	5.1413	4.3522	5.0539	1.1021	1.1027	1.1038	4.1036	4.5539	5.4702
C7	2.5592	3.8619	3.1723	1.5615	4.4145	4.4145		4.6815	4.1586	2.7113	3.7836	2.1771	2.2055	4.1036	4.5539	5.4702	5.1413	4.3522	5.0539	1.1021	1.1027	1.1038
H8	2.1412	1.1067	2.5539	3.4017	2.1771	2.7113	4.6815		1.7868	3.6316	2.6617	3.6316	3.7081	3.1084	2.5372	2.4802	2.1413	3.2242	3.6431	4.9719	4.8378	5.5557
H9	2.2019	1.1146	2.8345	2.6168	2.2055	3.7836	4.1586	1.7868		3.7081	2.5463	2.6617	2.5463	2.5629	3.1184	2.5429	3.5608	4.4121	4.5888	4.6029	4.6157	4.7593
H10	2.1412	3.4017	1.1067	2.5539	4.6815	2.1771	2.7113	3.6316	3.7081		1.7868	3.6316	2.6617	4.9719	4.8378	5.5557	3.1084	2.5372	2.4802	2.1413	3.2242	3.6431
H11	2.2019	2.6168	1.1146	2.8345	4.1586	2.2055	3.7836	2.6617	2.5463	1.7868		3.7081	2.5463	4.6029	4.6157	4.7593	2.5629	3.1184	2.5429	3.5608	4.4121	4.5888
H12	2.1412	2.5539	3.4017	1.1067	2.7113	4.6815	2.1771	3.6316	2.6617	3.6316	3.7081		1.7868	2.1413	3.2242	3.6431	4.9719	4.8378	5.5557	3.1084	2.5372	2.4802
H13	2.2019	2.8345	2.6168	1.1146	3.7836	4.1586	2.2055	3.7081	2.5463	2.6617	2.5463	1.7868		3.5608	4.4121	4.5888	4.6029	4.6157	4.7593	2.5629	3.1184	2.5429
H14	2.8849	2.2209	4.3231	2.9424	1.1021	5.1413	4.1036	3.1084	2.5629	4.9719	4.6029	2.1413	3.5608		1.7884	1.7855	4.9942	5.2514	6.1788	4.9942	4.0652	4.5314
H15	2.7730	2.2000	4.0786	3.5952	1.1027	4.3522	4.5539	2.5372	3.1184	4.8378	4.6157	3.2242	4.4121	1.7884		1.7915	4.0652	4.2336	5.4519	5.2514	4.2336	5.2897
H16	3.5053	2.1956	4.6350	4.1404	1.1038	5.0539	5.4702	2.4802	2.5429	5.5557	4.7593	3.6431	4.5888	1.7855	1.7915		4.5314	5.2897	6.0674	6.1788	5.4519	6.0674
H17	2.8849	2.9424	2.2209	4.3231	4.1036	1.1021	5.1413	2.1413	3.5608	3.1084	2.5629	4.9719	4.6029	4.9942	4.0652	4.5314		1.7883	1.7855	4.9942	5.2514	6.1788
H18	2.7730	3.5952	2.2000	4.0786	4.5539	1.1027	4.3522	3.2242	4.4121	2.5372	3.1184	4.8378	4.6157	5.2514	4.2336	5.2897	1.7883		1.7915	4.0652	4.2336	5.4519
H19	3.5053	4.1404	2.1956	4.6350	5.4702	1.1038	5.0539	3.6431	4.5888	2.4802	2.5429	5.5557	4.7593	6.1788	5.4519	6.0674	1.7855	1.7915		4.5314	5.2897	6.0674
H20	2.8849	4.3231	2.9424	2.2209	5.1413	4.1036	1.1021	4.9719	4.6029	2.1413	3.5608	3.1084	2.5629	4.9942	5.2514	6.1788	4.9942	4.0652	4.5314		1.7884	1.7855
H21	2.7730	4.0786	3.5952	2.2000	4.3522	4.5539	1.1027	4.8378	4.6157	3.2242	4.4121	2.5372	3.1184	4.0652	4.2336	5.4519	5.2514	4.2336	5.2897	1.7884		1.7915
H22	3.5053	4.6350	4.1404	2.1956	5.0539	5.4702	1.1038	5.5557	4.7593	3.6431	4.5888	2.4802	2.5429	4.5314	5.2897	6.0674	6.1788	5.4519	6.0674	1.7855	1.7915

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.877	N1	C2	H8	107.675
N1	C2	H9	111.943	N1	C3	C6	111.877
N1	C3	H10	107.675	N1	C3	H11	111.943
N1	C4	C7	111.877	N1	C4	H12	107.675
N1	C4	H13	111.943	C2	N1	C3	107.739
C2	N1	C4	107.739	C2	C5	H14	111.817
C2	C5	H15	110.138	C2	C5	H16	109.738
C3	N1	C4	107.739	C3	C6	H17	111.817
C3	C6	H18	110.138	C3	C6	H19	109.738
C4	C7	H20	111.817	C4	C7	H21	110.138
C4	C7	H22	109.738	C5	C2	H8	108.151
C5	C2	H9	109.879	C6	C3	H10	108.151
C6	C3	H11	109.879	C7	C4	H12	108.151
C7	C4	H13	109.879	H8	C2	H9	107.104
H10	C3	H11	107.104	H12	C4	H13	107.104
H14	C5	H15	108.408	H14	C5	H16	108.083
H15	C5	H16	108.573	H17	C6	H18	108.408
H17	C6	H19	108.083	H18	C6	H19	108.573
H20	C7	H21	108.408	H20	C7	H22	108.083
H21	C7	H22	108.573

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)