CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVTZ

	hartrees
Energy at 0K	-291.756517
Energy at 298.15K	-291.773751
HF Energy	-290.475249
Nuclear repulsion energy	338.144905

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3176	3015	31.96
2	A	3164	3004	5.08
3	A	3127	2969	0.83
4	A	3079	2923	6.68
5	A	2973	2823	179.43
6	A	1526	1449	11.67
7	A	1507	1431	3.26
8	A	1496	1421	0.13
9	A	1418	1346	19.29
10	A	1404	1333	0.02
11	A	1325	1258	5.86
12	A	1181	1122	10.96
13	A	1097	1042	0.67
14	A	1051	998	9.96
15	A	823	781	0.28
16	A	763	724	10.73
17	A	445	423	3.07
18	A	314	298	0.85
19	A	189	180	0.47
20	A	90	85	0.02
21	E	3177	3016	22.80
21	E	3177	3016	22.80
22	E	3166	3006	33.52
22	E	3166	3006	33.52
23	E	3127	2969	18.73
23	E	3127	2969	18.73
24	E	3079	2924	24.60
24	E	3079	2924	24.60
25	E	2967	2817	14.20
25	E	2967	2817	14.20
26	E	1522	1445	5.13
26	E	1522	1445	5.13
27	E	1514	1437	3.13
27	E	1514	1437	3.13
28	E	1499	1423	0.84
28	E	1499	1423	0.84
29	E	1419	1347	18.43
29	E	1419	1347	18.43
30	E	1391	1321	2.05
30	E	1391	1321	2.05
31	E	1332	1265	18.91
31	E	1332	1265	18.91
32	E	1244	1182	21.99
32	E	1244	1182	21.99
33	E	1119	1062	14.57
33	E	1119	1062	14.57
34	E	1103	1048	12.59
34	E	1103	1048	12.59
35	E	940	893	1.68
35	E	940	893	1.68
36	E	807	767	2.45
36	E	807	767	2.45
37	E	479	454	2.10
37	E	479	454	2.10
38	E	313	297	0.45
38	E	313	297	0.45
39	E	216	205	0.03
39	E	216	205	0.03
40	E	95	90	0.24
40	E	95	90	0.24

Unscaled Zero Point Vibrational Energy (zpe) 45582.9 cm^-1
Scaled (by 0.9495) Zero Point Vibrational Energy (zpe) 43281.0 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/cc-pVTZ

A	B	C
0.07805	0.07805	0.04446

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

Geometric Data calculated at MP2/cc-pVTZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.038
C2	0.347	1.342	-0.426
C3	0.988	-0.972	-0.426
C4	-1.336	-0.370	-0.426
C5	-0.305	2.432	0.408
C6	2.258	-0.952	0.408
C7	-1.953	-1.480	0.408
H8	1.429	1.452	-0.355
H9	0.089	1.463	-1.491
H10	0.543	-1.963	-0.355
H11	1.223	-0.809	-1.491
H12	-1.972	0.511	-0.355
H13	-1.312	-0.655	-1.491
H14	-1.391	2.387	0.362
H15	-0.007	2.328	1.449
H16	0.000	3.415	0.052
H17	2.763	0.011	0.362
H18	2.019	-1.158	1.449
H19	2.958	-1.708	0.052
H20	-1.371	-2.398	0.362
H21	-2.012	-1.170	1.449
H22	-2.958	-1.708	0.052

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		1.4617	1.4617	1.4617	2.4784	2.4784	2.4784	2.0748	2.1183	2.0748	2.1183	2.0748	2.1183	2.7814	2.7221	3.4153	2.7814	2.7221	3.4153	2.7814	2.7221	3.4153
C2	1.4617		2.4007	2.4007	1.5195	3.0996	3.7351	1.0890	1.1023	3.3116	2.5543	2.4646	2.8058	2.1758	2.1483	2.1561	2.8676	3.5441	4.0425	4.1906	3.9236	4.5224
C3	1.4617	2.4007		2.4007	3.7351	1.5195	3.0996	2.4646	2.8058	1.0890	1.1023	3.3116	2.5543	4.1906	3.9236	4.5224	2.1758	2.1483	2.1561	2.8676	3.5441	4.0425
C4	1.4617	2.4007	2.4007		3.0996	3.7351	1.5195	3.3116	2.5543	2.4646	2.8058	1.0890	1.1023	2.8676	3.5441	4.0425	4.1906	3.9236	4.5224	2.1758	2.1483	2.1561
C5	2.4784	1.5195	3.7351	3.0996		4.2446	4.2446	2.1323	2.1674	4.5406	4.0545	2.6554	3.7610	1.0882	1.0880	1.0895	3.9075	4.4011	5.2824	4.9463	4.1197	4.9293
C6	2.4784	3.0996	1.5195	3.7351	4.2446		4.2446	2.6554	3.7610	2.1323	2.1674	4.5406	4.0545	4.9463	4.1197	4.9293	1.0882	1.0880	1.0895	3.9075	4.4011	5.2824
C7	2.4784	3.7351	3.0996	1.5195	4.2446	4.2446		4.5406	4.0545	2.6554	3.7610	2.1323	2.1674	3.9075	4.4011	5.2824	4.9463	4.1197	4.9293	1.0882	1.0880	1.0895
H8	2.0748	1.0890	2.4646	3.3116	2.1323	2.6554	4.5406		1.7560	3.5283	2.5382	3.5283	3.6383	3.0557	2.4668	2.4619	2.0904	3.2278	3.5340	4.8144	4.6876	5.4213
H9	2.1183	1.1023	2.8058	2.5543	2.1674	3.7610	4.0545	1.7560		3.6383	2.5394	2.5382	2.5394	2.5442	3.0660	2.4897	3.5619	4.3865	4.5461	4.5248	4.4715	4.6603
H10	2.0748	3.3116	1.0890	2.4646	4.5406	2.1323	2.6554	3.5283	3.6383		1.7560	3.5283	2.5382	4.8144	4.6876	5.4213	3.0557	2.4668	2.4619	2.0904	3.2278	3.5340
H11	2.1183	2.5543	1.1023	2.8058	4.0545	2.1674	3.7610	2.5382	2.5394	1.7560		3.6383	2.5394	4.5248	4.4715	4.6603	2.5442	3.0660	2.4897	3.5619	4.3865	4.5461
H12	2.0748	2.4646	3.3116	1.0890	2.6554	4.5406	2.1323	3.5283	2.5382	3.5283	3.6383		1.7560	2.0904	3.2278	3.5340	4.8144	4.6876	5.4213	3.0557	2.4668	2.4619
H13	2.1183	2.8058	2.5543	1.1023	3.7610	4.0545	2.1674	3.6383	2.5394	2.5382	2.5394	1.7560		3.5619	4.3865	4.5461	4.5248	4.4715	4.6603	2.5442	3.0660	2.4897
H14	2.7814	2.1758	4.1906	2.8676	1.0882	4.9463	3.9075	3.0557	2.5442	4.8144	4.5248	2.0904	3.5619		1.7613	1.7574	4.7848	5.0377	5.9809	4.7848	3.7710	4.3948
H15	2.7221	2.1483	3.9236	3.5441	1.0880	4.1197	4.4011	2.4668	3.0660	4.6876	4.4715	3.2278	4.3865	1.7613		1.7704	3.7710	4.0318	5.1987	5.0377	4.0318	5.1906
H16	3.4153	2.1561	4.5224	4.0425	1.0895	4.9293	5.2824	2.4619	2.4897	5.4213	4.6603	3.5340	4.5461	1.7574	1.7704		4.3948	5.1906	5.9154	5.9809	5.1987	5.9154
H17	2.7814	2.8676	2.1758	4.1906	3.9075	1.0882	4.9463	2.0904	3.5619	3.0557	2.5442	4.8144	4.5248	4.7848	3.7710	4.3948		1.7613	1.7574	4.7848	5.0377	5.9809
H18	2.7221	3.5441	2.1483	3.9236	4.4011	1.0880	4.1197	3.2278	4.3865	2.4668	3.0660	4.6876	4.4715	5.0377	4.0318	5.1906	1.7613		1.7704	3.7710	4.0318	5.1987
H19	3.4153	4.0425	2.1561	4.5224	5.2824	1.0895	4.9293	3.5340	4.5461	2.4619	2.4897	5.4213	4.6603	5.9809	5.1987	5.9154	1.7574	1.7704		4.3948	5.1906	5.9154
H20	2.7814	4.1906	2.8676	2.1758	4.9463	3.9075	1.0882	4.8144	4.5248	2.0904	3.5619	3.0557	2.5442	4.7848	5.0377	5.9809	4.7848	3.7710	4.3948		1.7613	1.7574
H21	2.7221	3.9236	3.5441	2.1483	4.1197	4.4011	1.0880	4.6876	4.4715	3.2278	4.3865	2.4668	3.0660	3.7710	4.0318	5.1987	5.0377	4.0318	5.1906	1.7613		1.7704
H22	3.4153	4.5224	4.0425	2.1561	4.9293	5.2824	1.0895	5.4213	4.6603	3.5340	4.5461	2.4619	2.4897	4.3948	5.1906	5.9154	5.9809	5.1987	5.9154	1.7574	1.7704

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.456	N1	C2	H8	107.966
N1	C2	H9	110.630	N1	C3	C6	112.456
N1	C3	H10	107.966	N1	C3	H11	110.630
N1	C4	C7	112.456	N1	C4	H12	107.966
N1	C4	H13	110.630	C2	N1	C3	110.404
C2	N1	C4	110.404	C2	C5	H14	112.047
C2	C5	H15	109.845	C2	C5	H16	110.379
C3	N1	C4	110.404	C3	C6	H17	112.047
C3	C6	H18	109.845	C3	C6	H19	110.379
C4	C7	H20	112.047	C4	C7	H21	109.845
C4	C7	H22	110.379	C5	C2	H8	108.532
C5	C2	H9	110.510	C6	C3	H10	108.532
C6	C3	H11	110.510	C7	C4	H12	108.532
C7	C4	H13	110.510	H8	C2	H9	106.511
H10	C3	H11	106.511	H12	C4	H13	106.511
H14	C5	H15	108.075	H14	C5	H16	107.605
H15	C5	H16	108.793	H17	C6	H18	108.075
H17	C6	H19	107.605	H18	C6	H19	108.793
H20	C7	H21	108.075	H20	C7	H22	107.605
H21	C7	H22	108.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/cc-pVTZ

States and conformations

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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: MP2/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)