CCCBDB calculation results Page

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

Energy calculated at MP2/cc-pVDZ

	hartrees
Energy at 0K	-291.441477
Energy at 298.15K	-291.458777
HF Energy	-290.392341
Nuclear repulsion energy	335.932067

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3194	3042	33.15
2	A	3180	3029	4.17
3	A	3137	2988	1.68
4	A	3085	2939	6.92
5	A	2983	2842	180.92
6	A	1511	1439	10.31
7	A	1489	1418	1.99
8	A	1481	1411	1.33
9	A	1422	1355	16.93
10	A	1394	1327	0.02
11	A	1318	1256	5.06
12	A	1177	1122	9.96
13	A	1096	1044	0.17
14	A	1056	1005	10.33
15	A	821	782	0.24
16	A	765	729	11.21
17	A	451	430	3.47
18	A	311	296	0.74
19	A	202	192	0.31
20	A	103	98	0.02
21	E	3195	3043	20.49
21	E	3195	3043	20.49
22	E	3182	3031	39.95
22	E	3182	3031	39.95
23	E	3137	2988	25.39
23	E	3137	2988	25.39
24	E	3086	2939	25.91
24	E	3086	2939	25.91
25	E	2976	2834	13.53
25	E	2976	2834	13.53
26	E	1506	1435	3.19
26	E	1506	1435	3.19
27	E	1496	1425	2.42
27	E	1496	1425	2.42
28	E	1482	1412	1.55
28	E	1482	1412	1.55
29	E	1417	1350	23.27
29	E	1417	1350	23.27
30	E	1384	1319	5.03
30	E	1384	1319	5.03
31	E	1328	1265	23.99
31	E	1328	1265	23.99
32	E	1247	1187	19.81
32	E	1247	1187	19.81
33	E	1122	1069	14.29
33	E	1122	1069	14.29
34	E	1102	1050	8.62
34	E	1102	1050	8.62
35	E	945	900	1.78
35	E	945	900	1.78
36	E	805	766	2.35
36	E	805	766	2.35
37	E	478	455	2.13
37	E	478	455	2.13
38	E	320	305	0.47
38	E	320	305	0.47
39	E	223	212	0.04
39	E	223	212	0.04
40	E	98	93	0.19
40	E	98	93	0.19

Unscaled Zero Point Vibrational Energy (zpe) 45615.5 cm^-1
Scaled (by 0.9525) Zero Point Vibrational Energy (zpe) 43448.8 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-pVDZ

A	B	C
0.07708	0.07708	0.04426

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

Geometric Data calculated at MP2/cc-pVDZ

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.018
C2	0.334	1.353	-0.445
C3	1.005	-0.966	-0.445
C4	-1.339	-0.387	-0.445
C5	-0.298	2.434	0.430
C6	2.257	-0.959	0.430
C7	-1.959	-1.475	0.430
H8	1.430	1.467	-0.402
H9	0.045	1.494	-1.514
H10	0.555	-1.972	-0.402
H11	1.272	-0.786	-1.514
H12	-1.985	0.505	-0.402
H13	-1.317	-0.708	-1.514
H14	-1.399	2.388	0.411
H15	0.029	2.307	1.474
H16	0.000	3.438	0.082
H17	2.768	0.017	0.411
H18	1.983	-1.179	1.474
H19	2.977	-1.719	0.082
H20	-1.369	-2.406	0.411
H21	-2.013	-1.128	1.474
H22	-2.977	-1.719	0.082

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		1.4685	1.4685	1.4685	2.4866	2.4866	2.4866	2.0911	2.1404	2.0911	2.1404	2.0911	2.1404	2.7957	2.7283	3.4383	2.7957	2.7283	3.4383	2.7957	2.7283	3.4383
C2	1.4685		2.4138	2.4138	1.5275	3.1318	3.7445	1.1026	1.1158	3.3323	2.5686	2.4697	2.8486	2.1926	2.1647	2.1759	2.9052	3.5797	4.0865	4.2144	3.9174	4.5472
C3	1.4685	2.4138		2.4138	3.7445	1.5275	3.1318	2.4697	2.8486	1.1026	1.1158	3.3323	2.5686	4.2144	3.9174	4.5472	2.1926	2.1647	2.1759	2.9052	3.5797	4.0865
C4	1.4685	2.4138	2.4138		3.1318	3.7445	1.5275	3.3323	2.5686	2.4697	2.8486	1.1026	1.1158	2.9052	3.5797	4.0865	4.2144	3.9174	4.5472	2.1926	2.1647	2.1759
C5	2.4866	1.5275	3.7445	3.1318		4.2475	4.2475	2.1479	2.1855	4.5641	4.0757	2.6946	3.8323	1.1021	1.1018	1.1033	3.9040	4.3989	5.3005	4.9570	4.0891	4.9543
C6	2.4866	3.1318	1.5275	3.7445	4.2475		4.2475	2.6946	3.8323	2.1479	2.1855	4.5641	4.0757	4.9570	4.0891	4.9543	1.1021	1.1018	1.1033	3.9040	4.3989	5.3005
C7	2.4866	3.7445	3.1318	1.5275	4.2475	4.2475		4.5641	4.0757	2.6946	3.8323	2.1479	2.1855	3.9040	4.3989	5.3005	4.9570	4.0891	4.9543	1.1021	1.1018	1.1033
H8	2.0911	1.1026	2.4697	3.3323	2.1479	2.6946	4.5641		1.7755	3.5479	2.5172	3.5479	3.6754	3.0843	2.4877	2.4825	2.1336	3.2905	3.5745	4.8468	4.7017	5.4593
H9	2.1404	1.1158	2.8486	2.5686	2.1855	3.8323	4.0757	1.7755		3.6754	2.5897	2.5172	2.5897	2.5666	3.0961	2.5144	3.6465	4.4530	4.6331	4.5732	4.4765	4.6909
H10	2.0911	3.3323	1.1026	2.4697	4.5641	2.1479	2.6946	3.5479	3.6754		1.7755	3.5479	2.5172	4.8468	4.7017	5.4593	3.0843	2.4877	2.4825	2.1336	3.2905	3.5745
H11	2.1404	2.5686	1.1158	2.8486	4.0757	2.1855	3.8323	2.5172	2.5897	1.7755		3.6754	2.5897	4.5732	4.4765	4.6909	2.5666	3.0961	2.5144	3.6465	4.4530	4.6331
H12	2.0911	2.4697	3.3323	1.1026	2.6946	4.5641	2.1479	3.5479	2.5172	3.5479	3.6754		1.7755	2.1336	3.2905	3.5745	4.8468	4.7017	5.4593	3.0843	2.4877	2.4825
H13	2.1404	2.8486	2.5686	1.1158	3.8323	4.0757	2.1855	3.6754	2.5897	2.5172	2.5897	1.7755		3.6465	4.4530	4.6331	4.5732	4.4765	4.6909	2.5666	3.0961	2.5144
H14	2.7957	2.1926	4.2144	2.9052	1.1021	4.9570	3.9040	3.0843	2.5666	4.8468	4.5732	2.1336	3.6465		1.7826	1.7795	4.7944	5.0298	6.0108	4.7944	3.7248	4.4122
H15	2.7283	2.1647	3.9174	3.5797	1.1018	4.0891	4.3989	2.4877	3.0961	4.7017	4.4765	3.2905	4.4530	1.7826		1.7938	3.7248	3.9965	5.1805	5.0298	3.9965	5.2140
H16	3.4383	2.1759	4.5472	4.0865	1.1033	4.9543	5.3005	2.4825	2.5144	5.4593	4.6909	3.5745	4.6331	1.7795	1.7938		4.4122	5.2140	5.9542	6.0108	5.1805	5.9542
H17	2.7957	2.9052	2.1926	4.2144	3.9040	1.1021	4.9570	2.1336	3.6465	3.0843	2.5666	4.8468	4.5732	4.7944	3.7248	4.4122		1.7826	1.7795	4.7944	5.0298	6.0108
H18	2.7283	3.5797	2.1647	3.9174	4.3989	1.1018	4.0891	3.2905	4.4530	2.4877	3.0961	4.7017	4.4765	5.0298	3.9965	5.2140	1.7826		1.7938	3.7248	3.9965	5.1805
H19	3.4383	4.0865	2.1759	4.5472	5.3005	1.1033	4.9543	3.5745	4.6331	2.4825	2.5144	5.4593	4.6909	6.0108	5.1805	5.9542	1.7795	1.7938		4.4122	5.2140	5.9542
H20	2.7957	4.2144	2.9052	2.1926	4.9570	3.9040	1.1021	4.8468	4.5732	2.1336	3.6465	3.0843	2.5666	4.7944	5.0298	6.0108	4.7944	3.7248	4.4122		1.7826	1.7795
H21	2.7283	3.9174	3.5797	2.1647	4.0891	4.3989	1.1018	4.7017	4.4765	3.2905	4.4530	2.4877	3.0961	3.7248	3.9965	5.1805	5.0298	3.9965	5.2140	1.7826		1.7938
H22	3.4383	4.5472	4.0865	2.1759	4.9543	5.3005	1.1033	5.4593	4.6909	3.5745	4.6331	2.4825	2.5144	4.4122	5.2140	5.9542	6.0108	5.1805	5.9542	1.7795	1.7938

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.173	N1	C2	H8	107.995
N1	C2	H9	111.097	N1	C3	C6	112.173
N1	C3	H10	107.995	N1	C3	H11	111.096
N1	C4	C7	112.173	N1	C4	H12	107.995
N1	C4	H13	111.096	C2	N1	C3	110.538
C2	N1	C4	110.538	C2	C5	H14	111.971
C2	C5	H15	109.774	C2	C5	H16	110.571
C3	N1	C4	110.538	C3	C6	H17	111.971
C3	C6	H18	109.774	C3	C6	H19	110.571
C4	C7	H20	111.971	C4	C7	H21	109.774
C4	C7	H22	110.571	C5	C2	H8	108.425
C5	C2	H9	110.582	C6	C3	H10	108.425
C6	C3	H11	110.582	C7	C4	H12	108.425
C7	C4	H13	110.582	H8	C2	H9	106.324
H10	C3	H11	106.324	H12	C4	H13	106.324
H14	C5	H15	107.963	H14	C5	H16	107.587
H15	C5	H16	108.877	H17	C6	H18	107.963
H17	C6	H19	107.587	H18	C6	H19	108.877
H20	C7	H21	107.963	H20	C7	H22	107.587
H21	C7	H22	108.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP2/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)