CCCBDB calculation results Page

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

Energy calculated at CCD/3-21G*

	hartrees
Energy at 0K	-289.507031
Energy at 298.15K	-289.524164
HF Energy	-288.762986
Nuclear repulsion energy	332.230123

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/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3126	2990	43.05
2	A	3107	2972	3.03
3	A	3090	2955	1.45
4	A	3046	2913	3.01
5	A	2958	2829	134.00
6	A	1594	1524	7.35
7	A	1575	1506	1.49
8	A	1570	1502	0.92
9	A	1474	1410	5.29
10	A	1454	1391	10.22
11	A	1357	1298	1.57
12	A	1210	1158	7.73
13	A	1120	1071	3.99
14	A	999	956	1.12
15	A	844	807	0.92
16	A	713	682	10.99
17	A	429	411	5.15
18	A	312	298	1.64
19	A	186	178	0.92
20	A	85	81	0.02
21	E	3129	2993	29.36
21	E	3129	2993	29.36
22	E	3112	2977	43.58
22	E	3112	2977	43.58
23	E	3084	2950	16.66
23	E	3084	2950	16.66
24	E	3046	2913	20.45
24	E	3046	2913	20.45
25	E	2952	2823	7.71
25	E	2952	2823	7.71
26	E	1590	1521	4.14
26	E	1590	1521	4.14
27	E	1582	1513	1.48
27	E	1582	1513	1.48
28	E	1570	1502	2.75
28	E	1570	1502	2.75
29	E	1472	1408	7.56
29	E	1472	1408	7.56
30	E	1432	1369	8.96
30	E	1432	1369	8.96
31	E	1362	1302	16.37
31	E	1362	1302	16.37
32	E	1260	1205	13.52
32	E	1260	1205	13.52
33	E	1133	1084	4.14
33	E	1133	1084	4.14
34	E	1074	1027	25.75
34	E	1074	1027	25.75
35	E	927	887	0.33
35	E	927	887	0.33
36	E	831	795	3.74
36	E	831	795	3.74
37	E	472	452	3.72
37	E	472	452	3.72
38	E	305	291	1.03
38	E	305	291	1.03
39	E	225	215	0.01
39	E	225	215	0.01
40	E	87	83	0.34
40	E	87	83	0.34

Unscaled Zero Point Vibrational Energy (zpe) 45766.6 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 43775.7 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/3-21G*

A	B	C
0.07533	0.07533	0.04315

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

Geometric Data calculated at CCD/3-21G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.009
C2	0.350	1.386	-0.451
C3	1.025	-0.996	-0.451
C4	-1.375	-0.390	-0.451
C5	-0.340	2.456	0.432
C6	2.296	-0.934	0.432
C7	-1.957	-1.522	0.432
H8	1.437	1.503	-0.350
H9	0.098	1.538	-1.519
H10	0.583	-1.996	-0.350
H11	1.283	-0.854	-1.519
H12	-2.020	0.493	-0.350
H13	-1.381	-0.684	-1.519
H14	-1.432	2.420	0.329
H15	-0.082	2.266	1.481
H16	0.000	3.462	0.148
H17	2.811	0.030	0.329
H18	2.003	-1.062	1.481
H19	2.998	-1.731	0.148
H20	-1.380	-2.450	0.329
H21	-1.921	-1.204	1.481
H22	-2.998	-1.731	0.148

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		1.5013	1.5013	1.5013	2.5149	2.5149	2.5149	2.1098	2.1705	2.1098	2.1705	2.1098	2.1705	2.8298	2.7036	3.4648	2.8298	2.7036	3.4648	2.8298	2.7036	3.4648
C2	1.5013		2.4758	2.4758	1.5488	3.1542	3.8151	1.0976	1.1085	3.3910	2.6518	2.5344	2.9025	2.2023	2.1663	2.1888	2.9164	3.5298	4.1337	4.2792	3.9493	4.6133
C3	1.5013	2.4758		2.4758	3.8151	1.5488	3.1542	2.5344	2.9025	1.0976	1.1085	3.3910	2.6518	4.2792	3.9493	4.6133	2.2023	2.1663	2.1888	2.9164	3.5298	4.1337
C4	1.5013	2.4758	2.4758		3.1542	3.8151	1.5488	3.3910	2.6518	2.5344	2.9025	1.0976	1.1085	2.9164	3.5298	4.1337	4.2792	3.9493	4.6133	2.2023	2.1663	2.1888
C5	2.5149	1.5488	3.8151	3.1542		4.2937	4.2937	2.1622	2.2004	4.6127	4.1711	2.6998	3.8408	1.0976	1.0969	1.0994	3.9779	4.3548	5.3617	5.0155	4.1222	4.9674
C6	2.5149	3.1542	1.5488	3.8151	4.2937		4.2937	2.6998	3.8408	2.1622	2.2004	4.6127	4.1711	5.0155	4.1222	4.9674	1.0976	1.0969	1.0994	3.9779	4.3548	5.3617
C7	2.5149	3.8151	3.1542	1.5488	4.2937	4.2937		4.6127	4.1711	2.6998	3.8408	2.1622	2.2004	3.9779	4.3548	5.3617	5.0155	4.1222	4.9674	1.0976	1.0969	1.0994
H8	2.1098	1.0976	2.5344	3.3910	2.1622	2.6998	4.6127		1.7772	3.6010	2.6356	3.6010	3.7537	3.0869	2.4985	2.4800	2.1263	3.2026	3.6256	4.9007	4.6859	5.5112
H9	2.1705	1.1085	2.9025	2.6518	2.2004	3.8408	4.1711	1.7772		3.7537	2.6701	2.6356	2.6701	2.5560	3.0928	2.5477	3.6127	4.4041	4.6775	4.6375	4.5390	4.8019
H10	2.1098	3.3910	1.0976	2.5344	4.6127	2.1622	2.6998	3.6010	3.7537		1.7772	3.6010	2.6356	4.9007	4.6859	5.5112	3.0869	2.4985	2.4800	2.1263	3.2026	3.6256
H11	2.1705	2.6518	1.1085	2.9025	4.1711	2.2004	3.8408	2.6356	2.6701	1.7772		3.7537	2.6701	4.6375	4.5390	4.8019	2.5560	3.0928	2.5477	3.6127	4.4041	4.6775
H12	2.1098	2.5344	3.3910	1.0976	2.6998	4.6127	2.1622	3.6010	2.6356	3.6010	3.7537		1.7772	2.1263	3.2026	3.6256	4.9007	4.6859	5.5112	3.0869	2.4985	2.4800
H13	2.1705	2.9025	2.6518	1.1085	3.8408	4.1711	2.2004	3.7537	2.6701	2.6356	2.6701	1.7772		3.6127	4.4041	4.6775	4.6375	4.5390	4.8019	2.5560	3.0928	2.5477
H14	2.8298	2.2023	4.2792	2.9164	1.0976	5.0155	3.9779	3.0869	2.5560	4.9007	4.6375	2.1263	3.6127		1.7819	1.7800	4.8699	5.0251	6.0733	4.8699	3.8338	4.4402
H15	2.7036	2.1663	3.9493	3.5298	1.0969	4.1222	4.3548	2.4985	3.0928	4.6859	4.5390	3.2026	4.4041	1.7819		1.7927	3.8338	3.9271	5.2188	5.0251	3.9271	5.1242
H16	3.4648	2.1888	4.6133	4.1337	1.0994	4.9674	5.3617	2.4800	2.5477	5.5112	4.8019	3.6256	4.6775	1.7800	1.7927		4.4402	5.1242	5.9962	6.0733	5.2188	5.9962
H17	2.8298	2.9164	2.2023	4.2792	3.9779	1.0976	5.0155	2.1263	3.6127	3.0869	2.5560	4.9007	4.6375	4.8699	3.8338	4.4402		1.7819	1.7800	4.8699	5.0251	6.0733
H18	2.7036	3.5298	2.1663	3.9493	4.3548	1.0969	4.1222	3.2026	4.4041	2.4985	3.0928	4.6859	4.5390	5.0251	3.9271	5.1242	1.7819		1.7927	3.8338	3.9271	5.2188
H19	3.4648	4.1337	2.1888	4.6133	5.3617	1.0994	4.9674	3.6256	4.6775	2.4800	2.5477	5.5112	4.8019	6.0733	5.2188	5.9962	1.7800	1.7927		4.4402	5.1242	5.9962
H20	2.8298	4.2792	2.9164	2.2023	5.0155	3.9779	1.0976	4.9007	4.6375	2.1263	3.6127	3.0869	2.5560	4.8699	5.0251	6.0733	4.8699	3.8338	4.4402		1.7819	1.7800
H21	2.7036	3.9493	3.5298	2.1663	4.1222	4.3548	1.0969	4.6859	4.5390	3.2026	4.4041	2.4985	3.0928	3.8338	3.9271	5.2188	5.0251	3.9271	5.1242	1.7819		1.7927
H22	3.4648	4.6133	4.1337	2.1888	4.9674	5.3617	1.0994	5.5112	4.8019	3.6256	4.6775	2.4800	2.5477	4.4402	5.1242	5.9962	6.0733	5.2188	5.9962	1.7800	1.7927

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.068	N1	C2	H8	107.528
N1	C2	H9	111.658	N1	C3	C6	111.068
N1	C3	H10	107.528	N1	C3	H11	111.658
N1	C4	C7	111.068	N1	C4	H12	107.528
N1	C4	H13	111.658	C2	N1	C3	111.080
C2	N1	C4	111.080	C2	C5	H14	111.506
C2	C5	H15	108.726	C2	C5	H16	110.336
C3	N1	C4	111.080	C3	C6	H17	111.506
C3	C6	H18	108.726	C3	C6	H19	110.336
C4	C7	H20	111.506	C4	C7	H21	108.726
C4	C7	H22	110.336	C5	C2	H8	108.369
C5	C2	H9	110.705	C6	C3	H10	108.369
C6	C3	H11	110.705	C7	C4	H12	108.369
C7	C4	H13	110.705	H8	C2	H9	107.332
H10	C3	H11	107.332	H12	C4	H13	107.332
H14	C5	H15	108.580	H14	C5	H16	108.229
H15	C5	H16	109.427	H17	C6	H18	108.580
H17	C6	H19	108.229	H18	C6	H19	109.427
H20	C7	H21	108.580	H20	C7	H22	108.229
H21	C7	H22	109.427

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: CCD/3-21G*

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/3-21G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)