CCCBDB calculation results Page

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

Energy calculated at MP4=FULL/3-21G

	hartrees
Energy at 0K	-289.535705
Energy at 298.15K	-289.552815
HF Energy	-288.761937
Nuclear repulsion energy	331.727778

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 MP4=FULL/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3119	3053
2	A	3099	3033
3	A	3075	3010
4	A	3035	2970
5	A	2936	2874
6	A	1589	1555
7	A	1571	1538
8	A	1565	1531
9	A	1467	1436
10	A	1443	1412
11	A	1348	1319
12	A	1203	1178
13	A	1112	1088
14	A	987	966
15	A	840	822
16	A	698	683
17	A	425	416
18	A	310	304
19	A	186	182
20	A	90	88
21	E	3121	3055
21	E	3121	3055
22	E	3104	3038
22	E	3104	3038
23	E	3072	3006
23	E	3071	3006
24	E	3035	2971
24	E	3035	2971
25	E	2930	2868
25	E	2930	2868
26	E	1586	1552
26	E	1586	1552
27	E	1577	1543
27	E	1577	1543
28	E	1564	1531
28	E	1564	1531
29	E	1466	1435
29	E	1466	1435
30	E	1419	1388
30	E	1418	1388
31	E	1351	1322
31	E	1351	1322
32	E	1247	1221
32	E	1247	1221
33	E	1125	1101
33	E	1125	1101
34	E	1055	1033
34	E	1055	1033
35	E	917	897
35	E	916	897
36	E	827	809
36	E	827	809
37	E	467	457
37	E	467	457
38	E	302	296
38	E	301	295
39	E	226	221
39	E	225	220
40	E	87	85
40	E	85	83

Unscaled Zero Point Vibrational Energy (zpe) 45521.0 cm^-1
Scaled (by 0.9788) Zero Point Vibrational Energy (zpe) 44556.0 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 MP4=FULL/3-21G

A	B	C
0.07515	0.07515	0.04296

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

Geometric Data calculated at MP4=FULL/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.025
C2	0.357	1.386	-0.448
C3	1.022	-1.002	-0.448
C4	-1.379	-0.384	-0.448
C5	-0.335	2.463	0.427
C6	2.300	-0.941	0.427
C7	-1.965	-1.522	0.427
H8	1.445	1.499	-0.346
H9	0.108	1.530	-1.520
H10	0.576	-2.001	-0.346
H11	1.272	-0.858	-1.520
H12	-2.021	0.502	-0.346
H13	-1.379	-0.672	-1.520
H14	-1.428	2.420	0.325
H15	-0.075	2.282	1.478
H16	0.000	3.468	0.134
H17	2.810	0.027	0.325
H18	2.014	-1.076	1.478
H19	3.004	-1.734	0.134
H20	-1.382	-2.447	0.325
H21	-1.939	-1.206	1.478
H22	-3.004	-1.734	0.134

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		1.5077	1.5077	1.5077	2.5176	2.5176	2.5176	2.1148	2.1772	2.1148	2.1772	2.1148	2.1772	2.8260	2.7066	3.4700	2.8260	2.7066	3.4700	2.8260	2.7066	3.4700
C2	1.5077		2.4796	2.4796	1.5502	3.1558	3.8228	1.0986	1.1100	3.3960	2.6504	2.5390	2.8984	2.2029	2.1676	2.1910	2.9093	3.5381	4.1329	4.2796	3.9625	4.6228
C3	1.5077	2.4796		2.4796	3.8228	1.5502	3.1558	2.5390	2.8984	1.0986	1.1100	3.3960	2.6504	4.2796	3.9625	4.6228	2.2029	2.1676	2.1910	2.9093	3.5381	4.1329
C4	1.5077	2.4796	2.4796		3.1558	3.8228	1.5502	3.3960	2.6504	2.5390	2.8984	1.0986	1.1100	2.9093	3.5381	4.1329	4.2796	3.9625	4.6228	2.2029	2.1676	2.1910
C5	2.5176	1.5502	3.8228	3.1558		4.3045	4.3045	2.1667	2.2037	4.6206	4.1715	2.6987	3.8350	1.0983	1.0974	1.0999	3.9794	4.3753	5.3707	5.0206	4.1394	4.9818
C6	2.5176	3.1558	1.5502	3.8228	4.3045		4.3045	2.6987	3.8350	2.1667	2.2037	4.6206	4.1715	5.0206	4.1394	4.9818	1.0983	1.0974	1.0999	3.9794	4.3753	5.3707
C7	2.5176	3.8228	3.1558	1.5502	4.3045	4.3045		4.6206	4.1715	2.6987	3.8350	2.1667	2.2037	3.9794	4.3753	5.3707	5.0206	4.1394	4.9818	1.0983	1.0974	1.0999
H8	2.1148	1.0986	2.5390	3.3960	2.1667	2.6987	4.6206		1.7801	3.6064	2.6395	3.6064	3.7509	3.0907	2.4999	2.4891	2.1170	3.2063	3.6212	4.9001	4.7004	5.5203
H9	2.1772	1.1100	2.8984	2.6504	2.2037	3.8350	4.1715	1.7801		3.7509	2.6574	2.6395	2.6574	2.5602	3.0961	2.5500	3.6013	4.4063	4.6669	4.6305	4.5458	4.8034
H10	2.1148	3.3960	1.0986	2.5390	4.6206	2.1667	2.6987	3.6064	3.7509		1.7801	3.6064	2.6395	4.9001	4.7004	5.5203	3.0907	2.4999	2.4891	2.1170	3.2063	3.6212
H11	2.1772	2.6504	1.1100	2.8984	4.1715	2.2037	3.8350	2.6395	2.6574	1.7801		3.7509	2.6574	4.6305	4.5458	4.8034	2.5602	3.0961	2.5500	3.6013	4.4063	4.6669
H12	2.1148	2.5390	3.3960	1.0986	2.6987	4.6206	2.1667	3.6064	2.6395	3.6064	3.7509		1.7801	2.1170	3.2063	3.6212	4.9001	4.7004	5.5203	3.0907	2.4999	2.4891
H13	2.1772	2.8984	2.6504	1.1100	3.8350	4.1715	2.2037	3.7509	2.6574	2.6395	2.6574	1.7801		3.6013	4.4063	4.6669	4.6305	4.5458	4.8034	2.5602	3.0961	2.5500
H14	2.8260	2.2029	4.2796	2.9093	1.0983	5.0206	3.9794	3.0907	2.5602	4.9001	4.6305	2.1170	3.6013		1.7826	1.7816	4.8671	5.0396	6.0773	4.8671	3.8392	4.4472
H15	2.7066	2.1676	3.9625	3.5381	1.0974	4.1394	4.3753	2.4999	3.0961	4.7004	4.5458	3.2063	4.4063	1.7826		1.7941	3.8392	3.9548	5.2359	5.0396	3.9548	5.1490
H16	3.4700	2.1910	4.6228	4.1329	1.0999	4.9818	5.3707	2.4891	2.5500	5.5203	4.8034	3.6212	4.6669	1.7816	1.7941		4.4472	5.1490	6.0072	6.0773	5.2359	6.0072
H17	2.8260	2.9093	2.2029	4.2796	3.9794	1.0983	5.0206	2.1170	3.6013	3.0907	2.5602	4.9001	4.6305	4.8671	3.8392	4.4472		1.7826	1.7816	4.8671	5.0396	6.0773
H18	2.7066	3.5381	2.1676	3.9625	4.3753	1.0974	4.1394	3.2063	4.4063	2.4999	3.0961	4.7004	4.5458	5.0396	3.9548	5.1490	1.7826		1.7941	3.8392	3.9548	5.2359
H19	3.4700	4.1329	2.1910	4.6228	5.3707	1.0999	4.9818	3.6212	4.6669	2.4891	2.5500	5.5203	4.8034	6.0773	5.2359	6.0072	1.7816	1.7941		4.4472	5.1490	6.0072
H20	2.8260	4.2796	2.9093	2.2029	5.0206	3.9794	1.0983	4.9001	4.6305	2.1170	3.6013	3.0907	2.5602	4.8671	5.0396	6.0773	4.8671	3.8392	4.4472		1.7826	1.7816
H21	2.7066	3.9625	3.5381	2.1676	4.1394	4.3753	1.0974	4.7004	4.5458	3.2063	4.4063	2.4999	3.0961	3.8392	3.9548	5.2359	5.0396	3.9548	5.1490	1.7826		1.7941
H22	3.4700	4.6228	4.1329	2.1910	4.9818	5.3707	1.0999	5.5203	4.8034	3.6212	4.6669	2.4891	2.5500	4.4472	5.1490	6.0072	6.0773	5.2359	6.0072	1.7816	1.7941

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	110.826	N1	C2	H8	107.435
N1	C2	H9	111.653	N1	C3	C6	110.826
N1	C3	H10	107.435	N1	C3	H11	111.653
N1	C4	C7	110.826	N1	C4	H12	107.435
N1	C4	H13	111.653	C2	N1	C3	110.640
C2	N1	C4	110.640	C2	C5	H14	111.413
C2	C5	H15	108.705	C2	C5	H16	110.375
C3	N1	C4	110.640	C3	C6	H17	111.413
C3	C6	H18	108.705	C3	C6	H19	110.375
C4	C7	H20	111.413	C4	C7	H21	108.705
C4	C7	H22	110.375	C5	C2	H8	108.563
C5	C2	H9	110.783	C6	C3	H10	108.563
C6	C3	H11	110.783	C7	C4	H12	108.563
C7	C4	H13	110.783	H8	C2	H9	107.413
H10	C3	H11	107.413	H12	C4	H13	107.413
H14	C5	H15	108.559	H14	C5	H16	108.281
H15	C5	H16	109.474	H17	C6	H18	108.559
H17	C6	H19	108.281	H18	C6	H19	109.474
H20	C7	H21	108.559	H20	C7	H22	108.281
H21	C7	H22	109.474

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP4=FULL/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: MP4=FULL/3-21G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)