CCCBDB calculation results Page

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

Energy calculated at CCD/6-311G*

	hartrees
Energy at 0K	-291.515018
Energy at 298.15K	-291.532360
HF Energy	-290.424514
Nuclear repulsion energy	336.201913

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 CCD/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3138	2997	45.06
2	A	3125	2985	8.60
3	A	3107	2967	0.19
4	A	3051	2914	7.60
5	A	2969	2835	180.70
6	A	1551	1481	13.99
7	A	1524	1455	0.05
8	A	1520	1452	3.33
9	A	1457	1391	17.87
10	A	1435	1370	0.56
11	A	1347	1287	5.08
12	A	1201	1147	10.81
13	A	1115	1065	2.15
14	A	1061	1013	8.22
15	A	830	793	0.41
16	A	773	739	10.68
17	A	459	438	3.46
18	A	309	295	0.86
19	A	202	193	0.52
20	A	109	104	0.01
21	E	3141	3000	44.97
21	E	3141	3000	44.97
22	E	3129	2988	43.17
22	E	3129	2988	43.17
23	E	3103	2964	17.88
23	E	3103	2964	17.88
24	E	3051	2914	27.45
24	E	3051	2914	27.45
25	E	2960	2827	10.50
25	E	2960	2827	10.50
26	E	1549	1479	7.28
26	E	1549	1479	7.28
27	E	1532	1463	0.94
27	E	1532	1463	0.94
28	E	1519	1450	4.93
28	E	1519	1450	4.93
29	E	1454	1388	25.28
29	E	1454	1388	25.28
30	E	1425	1361	3.71
30	E	1425	1361	3.71
31	E	1360	1299	17.91
31	E	1360	1299	17.91
32	E	1270	1213	18.67
32	E	1270	1213	18.67
33	E	1132	1081	14.62
33	E	1132	1081	14.62
34	E	1118	1068	11.13
34	E	1118	1068	11.13
35	E	952	909	1.11
35	E	952	909	1.11
36	E	811	775	2.71
36	E	811	775	2.71
37	E	484	462	2.24
37	E	484	462	2.24
38	E	326	311	0.53
38	E	326	311	0.53
39	E	218	208	0.05
39	E	218	208	0.05
40	E	96	91	0.22
40	E	96	91	0.22

Unscaled Zero Point Vibrational Energy (zpe) 45767.6 cm^-1
Scaled (by 0.9551) Zero Point Vibrational Energy (zpe) 43712.6 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 CCD/6-311G*

A	B	C
0.07689	0.07689	0.04437

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

Geometric Data calculated at CCD/6-311G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.004
C2	-0.324	1.357	0.456
C3	-1.013	-0.959	0.456
C4	1.337	-0.398	0.456
C5	0.283	2.432	-0.444
C6	-2.248	-0.971	-0.444
C7	1.965	-1.461	-0.444
H8	-1.413	1.471	0.443
H9	-0.009	1.508	1.507
H10	-0.567	-1.959	0.443
H11	-1.301	-0.762	1.507
H12	1.980	0.488	0.443
H13	1.310	-0.746	1.507
H14	1.377	2.384	-0.464
H15	-0.078	2.304	-1.470
H16	0.000	3.433	-0.095
H17	-2.753	0.000	-0.464
H18	-1.956	-1.220	-1.470
H19	-2.973	-1.716	-0.095
H20	1.377	-2.384	-0.464
H21	2.034	-1.084	-1.470
H22	2.973	-1.716	-0.095

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		1.4666	1.4666	1.4666	2.4892	2.4892	2.4892	2.0862	2.1292	2.0862	2.1292	2.0862	2.1292	2.7925	2.7358	3.4339	2.7925	2.7358	3.4339	2.7925	2.7358	3.4339
C2	1.4666		2.4165	2.4165	1.5276	3.1517	3.7402	1.0951	1.1076	3.3250	2.5593	2.4622	2.8630	2.1889	2.1598	2.1715	2.9307	3.6072	4.0946	4.2112	3.9023	4.5403
C3	1.4666	2.4165		2.4165	3.7402	1.5276	3.1517	2.4622	2.8630	1.0951	1.1076	3.3250	2.5593	4.2112	3.9023	4.5403	2.1889	2.1598	2.1715	2.9307	3.6072	4.0946
C4	1.4666	2.4165	2.4165		3.1517	3.7402	1.5276	3.3250	2.5593	2.4622	2.8630	1.0951	1.1076	2.9307	3.6072	4.0946	4.2112	3.9023	4.5403	2.1889	2.1598	2.1715
C5	2.4892	1.5276	3.7402	3.1517		4.2409	4.2409	2.1416	2.1792	4.5597	4.0642	2.7290	3.8682	1.0952	1.0948	1.0967	3.8899	4.4043	5.2847	4.9392	4.0600	4.9566
C6	2.4892	3.1517	1.5276	3.7402	4.2409		4.2409	2.7290	3.8682	2.1416	2.1792	4.5597	4.0642	4.9392	4.0600	4.9566	1.0952	1.0948	1.0967	3.8899	4.4043	5.2847
C7	2.4892	3.7402	3.1517	1.5276	4.2409	4.2409		4.5597	4.0642	2.7290	3.8682	2.1416	2.1792	3.8899	4.4043	5.2847	4.9392	4.0600	4.9566	1.0952	1.0948	1.0967
H8	2.0862	1.0951	2.4622	3.3250	2.1416	2.7290	4.5597		1.7618	3.5323	2.4757	3.5323	3.6688	3.0721	2.4767	2.4767	2.1865	3.3453	3.5887	4.8439	4.6976	5.4478
H9	2.1292	1.1076	2.8630	2.5593	2.1792	3.8682	4.0642	1.7618		3.6688	2.6111	2.4757	2.6111	2.5639	3.0825	2.5044	3.6993	4.4822	4.6626	4.5772	4.4447	4.6745
H10	2.0862	3.3250	1.0951	2.4622	4.5597	2.1416	2.7290	3.5323	3.6688		1.7618	3.5323	2.4757	4.8439	4.6976	5.4478	3.0721	2.4767	2.4767	2.1865	3.3453	3.5887
H11	2.1292	2.5593	1.1076	2.8630	4.0642	2.1792	3.8682	2.4757	2.6111	1.7618		3.6688	2.6111	4.5772	4.4447	4.6745	2.5639	3.0825	2.5044	3.6993	4.4822	4.6626
H12	2.0862	2.4622	3.3250	1.0951	2.7290	4.5597	2.1416	3.5323	2.4757	3.5323	3.6688		1.7618	2.1865	3.3453	3.5887	4.8439	4.6976	5.4478	3.0721	2.4767	2.4767
H13	2.1292	2.8630	2.5593	1.1076	3.8682	4.0642	2.1792	3.6688	2.6111	2.4757	2.6111	1.7618		3.6993	4.4822	4.6626	4.5772	4.4447	4.6745	2.5639	3.0825	2.5044
H14	2.7925	2.1889	4.2112	2.9307	1.0952	4.9392	3.8899	3.0721	2.5639	4.8439	4.5772	2.1865	3.6993		1.7708	1.7691	4.7686	5.0107	5.9889	4.7686	3.6708	4.4156
H15	2.7358	2.1598	3.9023	3.6072	1.0948	4.0600	4.4043	2.4767	3.0825	4.6976	4.4447	3.3453	4.4822	1.7708		1.7808	3.6708	3.9924	5.1409	5.0107	3.9924	5.2305
H16	3.4339	2.1715	4.5403	4.0946	1.0967	4.9566	5.2847	2.4767	2.5044	5.4478	4.6745	3.5887	4.6626	1.7691	1.7808		4.4156	5.2305	5.9453	5.9889	5.1409	5.9453
H17	2.7925	2.9307	2.1889	4.2112	3.8899	1.0952	4.9392	2.1865	3.6993	3.0721	2.5639	4.8439	4.5772	4.7686	3.6708	4.4156		1.7708	1.7691	4.7686	5.0107	5.9889
H18	2.7358	3.6072	2.1598	3.9023	4.4043	1.0948	4.0600	3.3453	4.4822	2.4767	3.0825	4.6976	4.4447	5.0107	3.9924	5.2305	1.7708		1.7808	3.6708	3.9924	5.1409
H19	3.4339	4.0946	2.1715	4.5403	5.2847	1.0967	4.9566	3.5887	4.6626	2.4767	2.5044	5.4478	4.6745	5.9889	5.1409	5.9453	1.7691	1.7808		4.4156	5.2305	5.9453
H20	2.7925	4.2112	2.9307	2.1889	4.9392	3.8899	1.0952	4.8439	4.5772	2.1865	3.6993	3.0721	2.5639	4.7686	5.0107	5.9889	4.7686	3.6708	4.4156		1.7708	1.7691
H21	2.7358	3.9023	3.6072	2.1598	4.0600	4.4043	1.0948	4.6976	4.4447	3.3453	4.4822	2.4767	3.0825	3.6708	3.9924	5.1409	5.0107	3.9924	5.2305	1.7708		1.7808
H22	3.4339	4.5403	4.0946	2.1715	4.9566	5.2847	1.0967	5.4478	4.6745	3.5887	4.6626	2.4767	2.5044	4.4156	5.2305	5.9453	5.9889	5.1409	5.9453	1.7691	1.7808

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.450	N1	C2	H8	108.169
N1	C2	H9	110.834	N1	C3	C6	112.450
N1	C3	H10	108.169	N1	C3	H11	110.834
N1	C4	C7	112.450	N1	C4	H12	108.169
N1	C4	H13	110.835	C2	N1	C3	110.940
C2	N1	C4	110.940	C2	C5	H14	112.089
C2	C5	H15	109.795	C2	C5	H16	110.596
C3	N1	C4	110.940	C3	C6	H17	112.089
C3	C6	H18	109.795	C3	C6	H19	110.596
C4	C7	H20	112.089	C4	C7	H21	109.795
C4	C7	H22	110.596	C5	C2	H8	108.349
C5	C2	H9	110.557	C6	C3	H10	108.349
C6	C3	H11	110.557	C7	C4	H12	108.349
C7	C4	H13	110.557	H8	C2	H9	106.225
H10	C3	H11	106.225	H12	C4	H13	106.225
H14	C5	H15	107.920	H14	C5	H16	107.629
H15	C5	H16	108.705	H17	C6	H18	107.920
H17	C6	H19	107.629	H18	C6	H19	108.705
H20	C7	H21	107.920	H20	C7	H22	107.629
H21	C7	H22	108.705

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CCD/6-311G*

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: CCD/6-311G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)