CCCBDB calculation results Page

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

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-291.395185
Energy at 298.15K	-291.412555
HF Energy	-290.370832
Nuclear repulsion energy	336.434434

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 MP3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3195	2998	42.93
2	A	3179	2984	4.85
3	A	3149	2956	0.76
4	A	3105	2914	5.50
5	A	3013	2828	155.50
6	A	1577	1480	8.89
7	A	1554	1459	0.02
8	A	1549	1454	2.44
9	A	1482	1391	15.10
10	A	1456	1366	0.00
11	A	1358	1275	3.42
12	A	1219	1145	10.51
13	A	1130	1061	2.55
14	A	1072	1006	6.61
15	A	842	791	0.03
16	A	779	731	10.32
17	A	457	429	3.71
18	A	317	298	0.97
19	A	201	188	0.73
20	A	103	97	0.01
21	E	3196	3000	26.84
21	E	3196	3000	26.84
22	E	3182	2987	48.41
22	E	3182	2987	48.41
23	E	3148	2955	23.88
23	E	3148	2955	23.88
24	E	3105	2914	22.25
24	E	3105	2914	22.25
25	E	3005	2821	9.73
25	E	3005	2821	9.73
26	E	1575	1478	4.58
26	E	1575	1478	4.58
27	E	1561	1465	0.51
27	E	1561	1465	0.51
28	E	1549	1454	3.24
28	E	1549	1454	3.24
29	E	1479	1388	22.51
29	E	1479	1388	22.51
30	E	1441	1353	6.96
30	E	1441	1353	6.96
31	E	1372	1288	18.75
31	E	1372	1288	18.75
32	E	1287	1208	17.28
32	E	1287	1208	17.28
33	E	1146	1075	11.35
33	E	1146	1075	11.35
34	E	1132	1063	14.03
34	E	1132	1063	14.03
35	E	964	905	1.31
35	E	964	905	1.31
36	E	827	776	2.84
36	E	827	776	2.84
37	E	488	458	2.56
37	E	488	458	2.56
38	E	327	307	0.51
38	E	327	307	0.51
39	E	226	213	0.03
39	E	226	213	0.03
40	E	94	89	0.22
40	E	94	89	0.22

Unscaled Zero Point Vibrational Energy (zpe) 46473.1 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 43619.7 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 MP3/6-31G*

A	B	C
0.07710	0.07710	0.04434

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

Geometric Data calculated at MP3/6-31G*

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.003
C2	0.329	1.357	-0.449
C3	1.011	-0.964	-0.449
C4	-1.340	-0.393	-0.449
C5	-0.297	2.431	0.436
C6	2.254	-0.959	0.436
C7	-1.957	-1.472	0.436
H8	1.417	1.472	-0.411
H9	0.039	1.507	-1.505
H10	0.567	-1.963	-0.411
H11	1.286	-0.787	-1.505
H12	-1.983	0.491	-0.411
H13	-1.324	-0.720	-1.505
H14	-1.390	2.387	0.424
H15	0.036	2.298	1.469
H16	0.000	3.429	0.095
H17	2.762	0.010	0.424
H18	1.972	-1.180	1.469
H19	2.969	-1.714	0.095
H20	-1.372	-2.397	0.424
H21	-2.008	-1.118	1.469
H22	-2.969	-1.714	0.095

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		1.4681	1.4681	1.4681	2.4870	2.4870	2.4870	2.0846	2.1325	2.0846	2.1325	2.0846	2.1325	2.7940	2.7258	3.4298	2.7940	2.7258	3.4298	2.7940	2.7258	3.4298
C2	1.4681		2.4193	2.4193	1.5256	3.1383	3.7441	1.0939	1.1059	3.3290	2.5746	2.4702	2.8578	2.1858	2.1560	2.1665	2.9147	3.5797	4.0864	4.2136	3.9074	4.5400
C3	1.4681	2.4193		2.4193	3.7441	1.5256	3.1383	2.4702	2.8578	1.0939	1.1059	3.3290	2.5746	4.2136	3.9074	4.5400	2.1858	2.1560	2.1665	2.9147	3.5797	4.0864
C4	1.4681	2.4193	2.4193		3.1383	3.7441	1.5256	3.3290	2.5746	2.4702	2.8578	1.0939	1.1059	2.9147	3.5797	4.0864	4.2136	3.9074	4.5400	2.1858	2.1560	2.1665
C5	2.4870	1.5256	3.7441	3.1383		4.2418	4.2418	2.1379	2.1758	4.5573	4.0776	2.7067	3.8410	1.0939	1.0933	1.0952	3.9010	4.3878	5.2882	4.9464	4.0731	4.9439
C6	2.4870	3.1383	1.5256	3.7441	4.2418		4.2418	2.7067	3.8410	2.1379	2.1758	4.5573	4.0776	4.9464	4.0731	4.9439	1.0939	1.0933	1.0952	3.9010	4.3878	5.2882
C7	2.4870	3.7441	3.1383	1.5256	4.2418	4.2418		4.5573	4.0776	2.7067	3.8410	2.1379	2.1758	3.9010	4.3878	5.2882	4.9464	4.0731	4.9439	1.0939	1.0933	1.0952
H8	2.0846	1.0939	2.4702	3.3290	2.1379	2.7067	4.5573		1.7603	3.5389	2.5139	3.5389	3.6767	3.0673	2.4738	2.4676	2.1554	3.2977	3.5805	4.8422	4.6871	5.4447
H9	2.1325	1.1059	2.8578	2.5746	2.1758	3.8410	4.0776	1.7603		3.6767	2.6111	2.5139	2.6111	2.5568	3.0775	2.5008	3.6581	4.4501	4.6395	4.5777	4.4636	4.6887
H10	2.0846	3.3290	1.0939	2.4702	4.5573	2.1379	2.7067	3.5389	3.6767		1.7603	3.5389	2.5139	4.8422	4.6871	5.4447	3.0673	2.4738	2.4676	2.1554	3.2977	3.5805
H11	2.1325	2.5746	1.1059	2.8578	4.0776	2.1758	3.8410	2.5139	2.6111	1.7603		3.6767	2.6111	4.5777	4.4636	4.6887	2.5568	3.0775	2.5008	3.6581	4.4501	4.6395
H12	2.0846	2.4702	3.3290	1.0939	2.7067	4.5573	2.1379	3.5389	2.5139	3.5389	3.6767		1.7603	2.1554	3.2977	3.5805	4.8422	4.6871	5.4447	3.0673	2.4738	2.4676
H13	2.1325	2.8578	2.5746	1.1059	3.8410	4.0776	2.1758	3.6767	2.6111	2.5139	2.6111	1.7603		3.6581	4.4501	4.6395	4.5777	4.4636	4.6887	2.5568	3.0775	2.5008
H14	2.7940	2.1858	4.2136	2.9147	1.0939	4.9464	3.9010	3.0673	2.5568	4.8422	4.5777	2.1554	3.6581		1.7696	1.7675	4.7841	5.0116	5.9941	4.7841	3.7092	4.4073
H15	2.7258	2.1560	3.9074	3.5797	1.0933	4.0731	4.3878	2.4738	3.0775	4.6871	4.4636	3.2977	4.4501	1.7696		1.7798	3.7092	3.9805	5.1565	5.0116	3.9805	5.1976
H16	3.4298	2.1665	4.5400	4.0864	1.0952	4.9439	5.2882	2.4676	2.5008	5.4447	4.6887	3.5805	4.6395	1.7675	1.7798		4.4073	5.1976	5.9384	5.9941	5.1565	5.9384
H17	2.7940	2.9147	2.1858	4.2136	3.9010	1.0939	4.9464	2.1554	3.6581	3.0673	2.5568	4.8422	4.5777	4.7841	3.7092	4.4073		1.7696	1.7675	4.7841	5.0116	5.9941
H18	2.7258	3.5797	2.1560	3.9074	4.3878	1.0933	4.0731	3.2977	4.4501	2.4738	3.0775	4.6871	4.4636	5.0116	3.9805	5.1976	1.7696		1.7798	3.7092	3.9805	5.1565
H19	3.4298	4.0864	2.1665	4.5400	5.2882	1.0952	4.9439	3.5805	4.6395	2.4676	2.5008	5.4447	4.6887	5.9941	5.1565	5.9384	1.7675	1.7798		4.4073	5.1976	5.9384
H20	2.7940	4.2136	2.9147	2.1858	4.9464	3.9010	1.0939	4.8422	4.5777	2.1554	3.6581	3.0673	2.5568	4.7841	5.0116	5.9941	4.7841	3.7092	4.4073		1.7696	1.7675
H21	2.7258	3.9074	3.5797	2.1560	4.0731	4.3878	1.0933	4.6871	4.4636	3.2977	4.4501	2.4738	3.0775	3.7092	3.9805	5.1565	5.0116	3.9805	5.1976	1.7696		1.7798
H22	3.4298	4.5400	4.0864	2.1665	4.9439	5.2882	1.0952	5.4447	4.6887	3.5805	4.6395	2.4676	2.5008	4.4073	5.1976	5.9384	5.9941	5.1565	5.9384	1.7675	1.7798

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.335	N1	C2	H8	108.022
N1	C2	H9	111.110	N1	C3	C6	112.335
N1	C3	H10	108.022	N1	C3	H11	111.110
N1	C4	C7	112.335	N1	C4	H12	108.022
N1	C4	H13	111.110	C2	N1	C3	110.968
C2	N1	C4	110.968	C2	C5	H14	112.060
C2	C5	H15	109.721	C2	C5	H16	110.440
C3	N1	C4	110.968	C3	C6	H17	112.060
C3	C6	H18	109.721	C3	C6	H19	110.440
C4	C7	H20	112.060	C4	C7	H21	109.721
C4	C7	H22	110.440	C5	C2	H8	108.272
C5	C2	H9	110.538	C6	C3	H10	108.272
C6	C3	H11	110.538	C7	C4	H12	108.272
C7	C4	H13	110.538	H8	C2	H9	106.305
H10	C3	H11	106.305	H12	C4	H13	106.305
H14	C5	H15	108.006	H14	C5	H16	107.687
H15	C5	H16	108.831	H17	C6	H18	108.006
H17	C6	H19	107.687	H18	C6	H19	108.831
H20	C7	H21	108.006	H20	C7	H22	107.687
H21	C7	H22	108.831

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: MP3/6-31G*

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: MP3/6-31G*

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)