CCCBDB calculation results Page

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

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-51.779094
Energy at 298.15K	-51.796102
HF Energy	-51.179247
Nuclear repulsion energy	188.717594

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/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3148	3041	95.15
2	A	3127	3022	17.64
3	A	3106	3002	3.98
4	A	3033	2930	6.68
5	A	2955	2855	276.23
6	A	1537	1486	11.21
7	A	1516	1465	0.00
8	A	1514	1463	0.93
9	A	1446	1397	12.01
10	A	1435	1387	0.73
11	A	1321	1277	1.50
12	A	1191	1151	12.26
13	A	1103	1066	2.56
14	A	1031	997	5.24
15	A	824	796	0.43
16	A	721	697	10.80
17	A	434	419	4.90
18	A	295	285	1.22
19	A	182	176	1.43
20	A	91	88	0.00
21	E	3150	3044	68.49
21	E	3150	3044	68.49
22	E	3131	3025	93.53
22	E	3131	3025	93.53
23	E	3105	3001	30.46
23	E	3105	3001	30.46
24	E	3032	2930	61.94
24	E	3032	2930	61.94
25	E	2946	2847	18.48
25	E	2946	2847	18.48
26	E	1534	1483	6.26
26	E	1534	1483	6.26
27	E	1526	1474	0.97
27	E	1526	1474	0.97
28	E	1512	1461	4.35
28	E	1512	1461	4.35
29	E	1446	1397	11.07
29	E	1446	1397	11.07
30	E	1419	1371	11.25
30	E	1419	1371	11.25
31	E	1332	1287	15.66
31	E	1332	1287	15.66
32	E	1250	1207	15.25
32	E	1250	1207	15.25
33	E	1120	1083	2.54
33	E	1120	1083	2.54
34	E	1094	1057	25.67
34	E	1094	1057	25.67
35	E	932	900	0.86
35	E	932	900	0.86
36	E	816	788	3.99
36	E	816	788	3.99
37	E	466	450	3.87
37	E	466	450	3.87
38	E	305	295	0.85
38	E	305	295	0.85
39	E	208	201	0.03
39	E	208	201	0.03
40	E	83	80	0.26
40	E	83	80	0.26

Unscaled Zero Point Vibrational Energy (zpe) 45409.2 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 43878.9 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/CEP-31G

A	B	C
0.07329	0.07329	0.04218

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.011
C2	-0.345	1.401	0.465
C3	-1.041	-0.999	0.465
C4	1.386	-0.402	0.465
C5	0.310	2.489	-0.452
C6	-2.310	-0.976	-0.452
C7	2.000	-1.513	-0.452
H8	-1.448	1.508	0.409
H9	-0.049	1.561	1.536
H10	-0.582	-2.008	0.409
H11	-1.327	-0.823	1.536
H12	2.030	0.500	0.409
H13	1.377	-0.738	1.536
H14	1.419	2.441	-0.420
H15	-0.016	2.330	-1.501
H16	0.000	3.507	-0.126
H17	-2.823	0.008	-0.420
H18	-2.010	-1.179	-1.501
H19	-3.037	-1.754	-0.126
H20	1.404	-2.449	-0.420
H21	2.026	-1.151	-1.501
H22	3.037	-1.754	-0.126

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		1.5129	1.5129	1.5129	2.5501	2.5501	2.5501	2.1285	2.1832	2.1285	2.1832	2.1285	2.1832	2.8560	2.7776	3.5097	2.8560	2.7776	3.5097	2.8560	2.7776	3.5097
C2	1.5129		2.4996	2.4996	1.5657	3.2177	3.8512	1.1097	1.1230	3.4183	2.6574	2.5412	2.9477	2.2304	2.1990	2.2140	2.9774	3.6460	4.1892	4.3209	4.0000	4.6627
C3	1.5129	2.4996		2.4996	3.8512	1.5657	3.2177	2.5412	2.9477	1.1097	1.1230	3.4183	2.6574	4.3209	4.0000	4.6627	2.2304	2.1990	2.2140	2.9774	3.6460	4.1892
C4	1.5129	2.4996	2.4996		3.2177	3.8512	1.5657	3.4183	2.6574	2.5412	2.9477	1.1097	1.1230	2.9774	3.6460	4.1892	4.3209	4.0000	4.6627	2.2304	2.1990	2.2140
C5	2.5501	1.5657	3.8512	3.2177		4.3435	4.3435	2.1892	2.2231	4.6646	4.1954	2.7669	3.9373	1.1105	1.1099	1.1135	3.9962	4.4643	5.4133	5.0577	4.1583	5.0537
C6	2.5501	3.2177	1.5657	3.8512	4.3435		4.3435	2.7669	3.9373	2.1892	2.2231	4.6646	4.1954	5.0577	4.1583	5.0537	1.1105	1.1099	1.1135	3.9962	4.4643	5.4133
C7	2.5501	3.8512	3.2177	1.5657	4.3435	4.3435		4.6646	4.1954	2.7669	3.9373	2.1892	2.2231	3.9962	4.4643	5.4133	5.0577	4.1583	5.0537	1.1105	1.1099	1.1135
H8	2.1285	1.1097	2.5412	3.4183	2.1892	2.7669	4.6646		1.7974	3.6216	2.5926	3.6216	3.7810	3.1266	2.5247	2.5254	2.1973	3.3443	3.6675	4.9483	4.7737	5.5717
H9	2.1832	1.1230	2.9477	2.6574	2.2231	3.9373	4.1954	1.7974		3.7810	2.7054	2.5926	2.7054	2.5991	3.1334	2.5594	3.7328	4.5362	4.7621	4.6928	4.5703	4.8244
H10	2.1285	3.4183	1.1097	2.5412	4.6646	2.1892	2.7669	3.6216	3.7810		1.7974	3.6216	2.5926	4.9483	4.7737	5.5717	3.1266	2.5247	2.5254	2.1973	3.3443	3.6675
H11	2.1832	2.6574	1.1230	2.9477	4.1954	2.2231	3.9373	2.5926	2.7054	1.7974		3.7810	2.7054	4.6928	4.5703	4.8244	2.5991	3.1334	2.5594	3.7328	4.5362	4.7621
H12	2.1285	2.5412	3.4183	1.1097	2.7669	4.6646	2.1892	3.6216	2.5926	3.6216	3.7810		1.7974	2.1973	3.3443	3.6675	4.9483	4.7737	5.5717	3.1266	2.5247	2.5254
H13	2.1832	2.9477	2.6574	1.1230	3.9373	4.1954	2.2231	3.7810	2.7054	2.5926	2.7054	1.7974		3.7328	4.5362	4.7621	4.6928	4.5703	4.8244	2.5991	3.1334	2.5594
H14	2.8560	2.2304	4.3209	2.9774	1.1105	5.0577	3.9962	3.1266	2.5991	4.9483	4.6928	2.1973	3.7328		1.8001	1.7989	4.8901	5.1016	6.1267	4.8901	3.8000	4.5054
H15	2.7776	2.1990	4.0000	3.6460	1.1099	4.1583	4.4643	2.5247	3.1334	4.7737	4.5703	3.3443	4.5362	1.8001		1.8106	3.8000	4.0355	5.2625	5.1016	4.0355	5.2809
H16	3.5097	2.2140	4.6627	4.1892	1.1135	5.0537	5.4133	2.5254	2.5594	5.5717	4.8244	3.6675	4.7621	1.7989	1.8106		4.5054	5.2809	6.0744	6.1267	5.2625	6.0744
H17	2.8560	2.9774	2.2304	4.3209	3.9962	1.1105	5.0577	2.1973	3.7328	3.1266	2.5991	4.9483	4.6928	4.8901	3.8000	4.5054		1.8001	1.7989	4.8901	5.1016	6.1267
H18	2.7776	3.6460	2.1990	4.0000	4.4643	1.1099	4.1583	3.3443	4.5362	2.5247	3.1334	4.7737	4.5703	5.1016	4.0355	5.2809	1.8001		1.8106	3.8000	4.0355	5.2625
H19	3.5097	4.1892	2.2140	4.6627	5.4133	1.1135	5.0537	3.6675	4.7621	2.5254	2.5594	5.5717	4.8244	6.1267	5.2625	6.0744	1.7989	1.8106		4.5054	5.2809	6.0744
H20	2.8560	4.3209	2.9774	2.2304	5.0577	3.9962	1.1105	4.9483	4.6928	2.1973	3.7328	3.1266	2.5991	4.8901	5.1016	6.1267	4.8901	3.8000	4.5054		1.8001	1.7989
H21	2.7776	4.0000	3.6460	2.1990	4.1583	4.4643	1.1099	4.7737	4.5703	3.3443	4.5362	2.5247	3.1334	3.8000	4.0355	5.2625	5.1016	4.0355	5.2809	1.8001		1.8106
H22	3.5097	4.6627	4.1892	2.2140	5.0537	5.4133	1.1135	5.5717	4.8244	3.6675	4.7621	2.5254	2.5594	4.5054	5.2809	6.0744	6.1267	5.2625	6.0744	1.7989	1.8106

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.846	N1	C2	H8	107.514
N1	C2	H9	110.980	N1	C3	C6	111.846
N1	C3	H10	107.514	N1	C3	H11	110.980
N1	C4	C7	111.846	N1	C4	H12	107.514
N1	C4	H13	110.980	C2	N1	C3	111.407
C2	N1	C4	111.407	C2	C5	H14	111.771
C2	C5	H15	109.357	C2	C5	H16	110.309
C3	N1	C4	111.407	C3	C6	H17	111.771
C3	C6	H18	109.357	C3	C6	H19	110.309
C4	C7	H20	111.771	C4	C7	H21	109.357
C4	C7	H22	110.309	C5	C2	H8	108.620
C5	C2	H9	110.467	C6	C3	H10	108.620
C6	C3	H11	110.466	C7	C4	H12	108.621
C7	C4	H13	110.467	H8	C2	H9	107.230
H10	C3	H11	107.230	H12	C4	H13	107.230
H14	C5	H15	108.331	H14	C5	H16	107.972
H15	C5	H16	109.038	H17	C6	H18	108.331
H17	C6	H19	107.972	H18	C6	H19	109.038
H20	C7	H21	108.331	H20	C7	H22	107.972
H21	C7	H22	109.038

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/CEP-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/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)