CCCBDB calculation results Page

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

Energy calculated at MP2=FULL/6-31G

	hartrees
Energy at 0K	-290.920109
Energy at 298.15K	-290.937349
HF Energy	-290.241501
Nuclear repulsion energy	332.609015

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=FULL/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3164	3006	49.36
2	A	3141	2984	6.16
3	A	3105	2950	1.23
4	A	3062	2910	5.64
5	A	2956	2809	191.31
6	A	1581	1502	7.06
7	A	1566	1487	0.91
8	A	1560	1482	0.99
9	A	1480	1406	6.88
10	A	1465	1392	9.10
11	A	1352	1284	1.85
12	A	1217	1156	7.91
13	A	1130	1074	3.04
14	A	1046	994	3.33
15	A	838	797	0.36
16	A	727	691	12.62
17	A	440	418	5.02
18	A	301	286	1.41
19	A	194	185	1.23
20	A	95	90	0.01
21	E	3165	3007	26.72
21	E	3165	3007	26.72
22	E	3144	2987	58.50
22	E	3144	2987	58.50
23	E	3106	2951	26.83
23	E	3106	2951	26.83
24	E	3062	2910	30.92
24	E	3062	2910	30.92
25	E	2949	2802	15.33
25	E	2949	2802	15.33
26	E	1580	1501	5.68
26	E	1580	1501	5.68
27	E	1573	1495	0.82
27	E	1573	1495	0.82
28	E	1559	1481	2.52
28	E	1559	1481	2.52
29	E	1480	1406	8.79
29	E	1480	1406	8.79
30	E	1443	1371	11.73
30	E	1443	1371	11.73
31	E	1360	1292	14.88
31	E	1360	1292	14.88
32	E	1276	1212	16.54
32	E	1276	1212	16.54
33	E	1142	1085	2.78
33	E	1142	1085	2.78
34	E	1105	1050	31.92
34	E	1105	1050	31.92
35	E	948	901	2.34
35	E	948	901	2.34
36	E	832	791	3.78
36	E	832	791	3.78
37	E	478	454	3.06
37	E	478	454	3.06
38	E	320	304	0.58
38	E	320	304	0.58
39	E	225	214	0.04
39	E	225	214	0.04
40	E	85	81	0.24
40	E	85	81	0.24

Unscaled Zero Point Vibrational Energy (zpe) 46041.5 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 43744.0 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=FULL/6-31G

A	B	C
0.07519	0.07519	0.04348

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

Geometric Data calculated at MP2=FULL/6-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.042
C2	-0.335	1.391	0.466
C3	-1.038	-0.985	0.466
C4	1.372	-0.406	0.466
C5	0.299	2.446	-0.459
C6	-2.268	-0.964	-0.459
C7	1.969	-1.482	-0.459
H8	-1.427	1.495	0.423
H9	-0.038	1.570	1.522
H10	-0.581	-1.983	0.423
H11	-1.340	-0.818	1.522
H12	2.008	0.489	0.423
H13	1.379	-0.752	1.522
H14	1.396	2.397	-0.440
H15	-0.034	2.273	-1.490
H16	0.000	3.458	-0.150
H17	-2.774	0.010	-0.440
H18	-1.952	-1.166	-1.490
H19	-2.995	-1.729	-0.150
H20	1.378	-2.408	-0.440
H21	1.986	-1.107	-1.490
H22	2.995	-1.729	-0.150

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		1.4925	1.4925	1.4925	2.5144	2.5144	2.5144	2.1017	2.1581	2.1017	2.1581	2.1017	2.1581	2.8157	2.7415	3.4634	2.8157	2.7415	3.4634	2.8157	2.7415	3.4634
C2	1.4925		2.4785	2.4785	1.5391	3.1843	3.7967	1.0985	1.1113	3.3840	2.6475	2.5110	2.9400	2.1970	2.1666	2.1823	2.9461	3.6030	4.1465	4.2645	3.9309	4.6044
C3	1.4925	2.4785		2.4785	3.7967	1.5391	3.1843	2.5110	2.9400	1.0985	1.1113	3.3840	2.6475	4.2645	3.9309	4.6044	2.1970	2.1666	2.1823	2.9461	3.6030	4.1465
C4	1.4925	2.4785	2.4785		3.1843	3.7967	1.5391	3.3840	2.6476	2.5110	2.9400	1.0985	1.1113	2.9461	3.6030	4.1465	4.2645	3.9309	4.6044	2.1970	2.1666	2.1823
C5	2.5144	1.5391	3.7967	3.1843		4.2677	4.2677	2.1593	2.1923	4.6012	4.1553	2.7441	3.9135	1.0983	1.0971	1.0999	3.9213	4.3787	5.3267	4.9720	4.0659	4.9792
C6	2.5144	3.1843	1.5391	3.7967	4.2677		4.2677	2.7441	3.9135	2.1593	2.1923	4.6012	4.1553	4.9720	4.0659	4.9792	1.0983	1.0971	1.0999	3.9213	4.3787	5.3267
C7	2.5144	3.7967	3.1843	1.5391	4.2677	4.2677		4.6012	4.1553	2.7441	3.9135	2.1593	2.1923	3.9213	4.3787	5.3267	4.9720	4.0659	4.9792	1.0983	1.0971	1.0999
H8	2.1017	1.0985	2.5110	3.3840	2.1593	2.7441	4.6012		1.7726	3.5798	2.5623	3.5798	3.7588	3.0870	2.4916	2.4939	2.1824	3.3190	3.6303	4.8831	4.6988	5.5024
H9	2.1581	1.1113	2.9400	2.6476	2.1923	3.9135	4.1553	1.7726		3.7588	2.7201	2.5623	2.7201	2.5672	3.0932	2.5223	3.7103	4.4966	4.7349	4.6558	4.5097	4.7832
H10	2.1017	3.3840	1.0985	2.5110	4.6012	2.1593	2.7441	3.5798	3.7588		1.7726	3.5798	2.5623	4.8831	4.6988	5.5024	3.0870	2.4916	2.4939	2.1824	3.3190	3.6303
H11	2.1581	2.6475	1.1113	2.9400	4.1553	2.1923	3.9135	2.5623	2.7201	1.7726		3.7588	2.7201	4.6558	4.5097	4.7832	2.5672	3.0932	2.5223	3.7103	4.4966	4.7349
H12	2.1017	2.5110	3.3840	1.0985	2.7441	4.6012	2.1593	3.5798	2.5623	3.5798	3.7588		1.7726	2.1824	3.3190	3.6303	4.8831	4.6988	5.5024	3.0870	2.4916	2.4939
H13	2.1581	2.9400	2.6475	1.1113	3.9135	4.1553	2.1923	3.7588	2.7201	2.5623	2.7201	1.7726		3.7103	4.4966	4.7349	4.6558	4.5097	4.7832	2.5672	3.0932	2.5223
H14	2.8157	2.1970	4.2645	2.9461	1.0983	4.9720	3.9213	3.0870	2.5672	4.8831	4.6558	2.1824	3.7103		1.7786	1.7770	4.8051	5.0008	6.0325	4.8051	3.7060	4.4348
H15	2.7415	2.1666	3.9309	3.6030	1.0971	4.0659	4.3787	2.4916	3.0932	4.6988	4.5097	3.3190	4.4966	1.7786		1.7892	3.7060	3.9377	5.1557	5.0008	3.9377	5.1949
H16	3.4634	2.1823	4.6044	4.1465	1.0999	4.9792	5.3267	2.4939	2.5223	5.5024	4.7832	3.6303	4.7349	1.7770	1.7892		4.4348	5.1949	5.9896	6.0325	5.1557	5.9896
H17	2.8157	2.9461	2.1970	4.2645	3.9213	1.0983	4.9720	2.1824	3.7103	3.0870	2.5672	4.8831	4.6558	4.8051	3.7060	4.4348		1.7786	1.7770	4.8051	5.0008	6.0325
H18	2.7415	3.6030	2.1666	3.9309	4.3787	1.0971	4.0659	3.3190	4.4966	2.4916	3.0932	4.6988	4.5097	5.0008	3.9377	5.1949	1.7786		1.7892	3.7060	3.9377	5.1557
H19	3.4634	4.1465	2.1823	4.6044	5.3267	1.0999	4.9792	3.6303	4.7349	2.4939	2.5223	5.5024	4.7832	6.0325	5.1557	5.9896	1.7770	1.7892		4.4348	5.1949	5.9896
H20	2.8157	4.2645	2.9461	2.1970	4.9720	3.9213	1.0983	4.8831	4.6558	2.1824	3.7103	3.0870	2.5672	4.8051	5.0008	6.0325	4.8051	3.7060	4.4348		1.7786	1.7770
H21	2.7415	3.9309	3.6030	2.1666	4.0659	4.3787	1.0971	4.6988	4.5097	3.3190	4.4966	2.4916	3.0932	3.7060	3.9377	5.1557	5.0008	3.9377	5.1949	1.7786		1.7892
H22	3.4634	4.6044	4.1465	2.1823	4.9792	5.3267	1.0999	5.5024	4.7832	3.6303	4.7349	2.4939	2.5223	4.4348	5.1949	5.9896	6.0325	5.1557	5.9896	1.7770	1.7892

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.063	N1	C2	H8	107.441
N1	C2	H9	111.110	N1	C3	C6	112.063
N1	C3	H10	107.441	N1	C3	H11	111.110
N1	C4	C7	112.063	N1	C4	H12	107.441
N1	C4	H13	111.110	C2	N1	C3	112.265
C2	N1	C4	112.265	C2	C5	H14	111.733
C2	C5	H15	109.404	C2	C5	H16	110.468
C3	N1	C4	112.265	C3	C6	H17	111.733
C3	C6	H18	109.404	C3	C6	H19	110.468
C4	C7	H20	111.733	C4	C7	H21	109.404
C4	C7	H22	110.468	C5	C2	H8	108.753
C5	C2	H9	110.573	C6	C3	H10	108.753
C6	C3	H11	110.573	C7	C4	H12	108.753
C7	C4	H13	110.573	H8	C2	H9	106.676
H10	C3	H11	106.676	H12	C4	H13	106.676
H14	C5	H15	108.230	H14	C5	H16	107.881
H15	C5	H16	109.057	H17	C6	H18	108.230
H17	C6	H19	107.880	H18	C6	H19	109.057
H20	C7	H21	108.230	H20	C7	H22	107.880
H21	C7	H22	109.057

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)