CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31+G**

	hartrees
Energy at 0K	-292.354809
Energy at 298.15K	-292.372017
HF Energy	-292.354809
Nuclear repulsion energy	336.506687

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 wB97X-D/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3159	3008	34.05
2	A	3158	3008	39.06
3	A	3155	3004	46.40
4	A	3148	2998	48.91
5	A	3146	2995	46.42
6	A	3142	2993	18.23
7	A	3121	2972	5.14
8	A	3118	2969	12.06
9	A	3117	2968	16.53
10	A	3069	2922	26.53
11	A	3066	2920	24.17
12	A	3065	2919	34.09
13	A	2946	2805	247.98
14	A	2937	2797	22.73
15	A	2936	2796	22.30
16	A	1529	1456	13.10
17	A	1524	1451	11.99
18	A	1518	1446	6.98
19	A	1514	1442	1.81
20	A	1513	1441	1.12
21	A	1503	1432	1.68
22	A	1502	1430	2.87
23	A	1499	1428	2.07
24	A	1495	1424	3.68
25	A	1439	1370	25.38
26	A	1438	1369	23.21
27	A	1434	1366	26.47
28	A	1411	1344	0.75
29	A	1406	1339	0.16
30	A	1401	1334	2.85
31	A	1349	1284	21.30
32	A	1341	1277	23.73
33	A	1331	1267	7.30
34	A	1256	1196	23.87
35	A	1254	1195	22.60
36	A	1181	1124	14.90
37	A	1121	1068	20.18
38	A	1118	1065	23.31
39	A	1109	1056	4.67
40	A	1107	1055	7.80
41	A	1099	1047	3.69
42	A	1050	1000	9.75
43	A	946	901	0.82
44	A	945	900	0.97
45	A	826	786	0.57
46	A	812	773	2.81
47	A	807	769	3.15
48	A	770	733	12.51
49	A	487	464	2.12
50	A	486	462	2.06
51	A	448	427	3.24
52	A	319	304	0.49
53	A	316	301	0.58
54	A	307	292	0.56
55	A	235	224	0.11
56	A	211	201	0.06
57	A	191	182	1.08
58	A	95	91	0.25
59	A	88	83	0.20
60	A	78	74	0.11

Unscaled Zero Point Vibrational Energy (zpe) 45542.7 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 43370.3 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 wB97X-D/6-31+G**

A	B	C
0.07762	0.07675	0.04407

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

Geometric Data calculated at wB97X-D/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	-0.000	-0.001	0.042
C2	-0.403	1.339	0.457
C3	-0.960	-1.022	0.453
C4	1.362	-0.323	0.458
C5	0.158	2.430	-0.452
C6	-2.187	-1.077	-0.452
C7	2.030	-1.348	-0.453
H8	-1.496	1.394	0.427
H9	-0.113	1.533	1.507
H10	-0.459	-1.994	0.419
H11	-1.270	-0.870	1.505
H12	1.954	0.597	0.434
H13	1.382	-0.677	1.506
H14	1.252	2.436	-0.455
H15	-0.181	2.270	-1.479
H16	-0.179	3.417	-0.118
H17	-2.740	-0.132	-0.447
H18	-1.883	-1.283	-1.482
H19	-2.872	-1.864	-0.120
H20	1.492	-2.302	-0.461
H21	2.063	-0.970	-1.479
H22	3.054	-1.547	-0.118

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		1.4601	1.4600	1.4601	2.4857	2.4867	2.4864	2.0811	2.1240	2.0800	2.1235	2.0810	2.1241	2.7850	2.7395	3.4266	2.7867	2.7407	3.4271	2.7879	2.7399	3.4266
C2	1.4601		2.4257	2.4247	1.5262	3.1377	3.7382	1.0944	1.1065	3.3344	2.5947	2.4714	2.8903	2.1852	2.1595	2.1673	2.9061	3.5816	4.0855	4.2063	3.8940	4.5402
C3	1.4600	2.4257		2.4243	3.7391	1.5262	3.1413	2.4743	2.8897	1.0943	1.1066	3.3331	2.5902	4.2041	3.8958	4.5428	2.1848	2.1602	2.1671	2.9132	3.5876	4.0877
C4	1.4601	2.4247	2.4243		3.1395	3.7406	1.5261	3.3339	2.5917	2.4723	2.8851	1.0944	1.1067	2.9085	3.5860	4.0859	4.2053	3.9009	4.5426	2.1857	2.1593	2.1663
C5	2.4857	1.5262	3.7391	3.1395		4.2184	4.2169	2.1400	2.1713	4.5512	4.0937	2.7150	3.8712	1.0946	1.0936	1.0952	3.8683	4.3608	5.2659	4.9163	4.0307	4.9311
C6	2.4867	3.1377	1.5262	3.7406	4.2184		4.2261	2.7114	3.8662	2.1414	2.1703	4.5537	4.0903	4.9164	4.0350	4.9333	1.0945	1.0937	1.0951	3.8781	4.3737	5.2725
C7	2.4864	3.7382	3.1413	1.5261	4.2169	4.2261		4.5527	4.0907	2.7159	3.8673	2.1400	2.1707	3.8639	4.3633	5.2635	4.9232	4.0469	4.9404	1.0945	1.0936	1.0952
H8	2.0811	1.0944	2.4743	3.3339	2.1400	2.7114	4.5527		1.7605	3.5431	2.5176	3.5406	3.7060	3.0686	2.4755	2.4747	2.1543	3.3105	3.5787	4.8346	4.6780	5.4446
H9	2.1240	1.1065	2.8897	2.5917	2.1713	3.8662	4.0907	1.7605		3.7071	2.6671	2.5091	2.6674	2.5551	3.0765	2.4891	3.6735	4.4718	4.6689	4.5989	4.4623	4.7065
H10	2.0800	3.3344	1.0943	2.4723	4.5512	2.1414	2.7159	3.5431	3.7071		1.7607	3.5412	2.5115	4.8295	4.6762	5.4452	3.0693	2.4789	2.4754	2.1629	3.3184	3.5819
H11	2.1235	2.5947	1.1066	2.8851	4.0937	2.1703	3.8673	2.5176	2.6671	1.7607		3.7006	2.6592	4.5975	4.4667	4.7122	2.5525	3.0764	2.4885	3.6805	4.4746	4.6679
H12	2.0810	2.4714	3.3331	1.0944	2.7150	4.5537	2.1400	3.5406	2.5091	3.5412	3.7006		1.7606	2.1601	3.3198	3.5788	4.8318	4.6833	5.4457	3.0690	2.4760	2.4725
H13	2.1241	2.8903	2.5902	1.1067	3.8712	4.0903	2.1707	3.7060	2.6674	2.5115	2.6592	1.7606		3.6819	4.4770	4.6730	4.5941	4.4673	4.7062	2.5540	3.0761	2.4883
H14	2.7850	2.1852	4.2041	2.9085	1.0946	4.9164	3.8639	3.0686	2.5551	4.8295	4.5975	2.1601	3.6819		1.7697	1.7677	4.7475	4.9723	5.9679	4.7441	3.6485	4.3849
H15	2.7395	2.1595	3.8958	3.5860	1.0936	4.0350	4.3633	2.4755	3.0765	4.6762	4.4667	3.3198	4.4770	1.7697		1.7799	3.6586	3.9404	5.1167	4.9740	3.9418	5.1857
H16	3.4266	2.1673	4.5428	4.0859	1.0952	4.9333	5.2635	2.4747	2.4891	5.4452	4.7122	3.5788	4.6730	1.7677	1.7799		4.3893	5.1827	5.9282	5.9680	5.1117	5.9242
H17	2.7867	2.9061	2.1848	4.2053	3.8683	1.0945	4.9232	2.1543	3.6735	3.0693	2.5525	4.8318	4.5941	4.7475	3.6586	4.3893		1.7693	1.7676	4.7564	4.9837	5.9734
H18	2.7407	3.5816	2.1602	3.9009	4.3608	1.0937	4.0469	3.3105	4.4718	2.4789	3.0764	4.6833	4.4673	4.9723	3.9404	5.1827	1.7693		1.7800	3.6706	3.9585	5.1286
H19	3.4271	4.0855	2.1671	4.5426	5.2659	1.0951	4.9404	3.5787	4.6689	2.4754	2.4885	5.4457	4.7062	5.9679	5.1167	5.9282	1.7676	1.7800		4.3993	5.1958	5.9340
H20	2.7879	4.2063	2.9132	2.1857	4.9163	3.8781	1.0945	4.8346	4.5989	2.1629	3.6805	3.0690	2.5540	4.7441	4.9740	5.9680	4.7564	3.6706	4.3993		1.7703	1.7676
H21	2.7399	3.8940	3.5876	2.1593	4.0307	4.3737	1.0936	4.6780	4.4623	3.3184	4.4746	2.4760	3.0761	3.6485	3.9418	5.1117	4.9837	3.9585	5.1958	1.7703		1.7795
H22	3.4266	4.5402	4.0877	2.1663	4.9311	5.2725	1.0952	5.4446	4.7065	3.5819	4.6679	2.4725	2.4883	4.3849	5.1857	5.9242	5.9734	5.1286	5.9340	1.7676	1.7795

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.666	N1	C2	H8	108.262
N1	C2	H9	110.947	N1	C3	C6	112.742
N1	C3	H10	108.182	N1	C3	H11	110.912
N1	C4	C7	112.721	N1	C4	H12	108.252
N1	C4	H13	110.941	C2	N1	C3	112.340
C2	N1	C4	112.260	C2	C5	H14	111.928
C2	C5	H15	109.933	C2	C5	H16	110.459
C3	N1	C4	112.242	C3	C6	H17	111.903
C3	C6	H18	109.988	C3	C6	H19	110.448
C4	C7	H20	111.982	C4	C7	H21	109.928
C4	C7	H22	110.391	C5	C2	H8	108.366
C5	C2	H9	110.102	C6	C3	H10	108.477
C6	C3	H11	110.018	C7	C4	H12	108.375
C7	C4	H13	110.051	H8	C2	H9	106.239
H10	C3	H11	106.253	H12	C4	H13	106.240
H14	C5	H15	107.947	H14	C5	H16	107.656
H15	C5	H16	108.820	H17	C6	H18	107.910
H17	C6	H19	107.662	H18	C6	H19	108.829
H20	C7	H21	108.003	H20	C7	H22	107.656
H21	C7	H22	108.782

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31+G** Charges (e)

Number	Element	Mulliken
1	N	-0.116
2	C	-0.204
3	C	-0.212
4	C	-0.205
5	C	-0.488
6	C	-0.480
7	C	-0.488
8	H	0.132
9	H	0.134
10	H	0.131
11	H	0.134
12	H	0.131
13	H	0.134
14	H	0.143
15	H	0.171
16	H	0.152
17	H	0.143
18	H	0.170
19	H	0.151
20	H	0.143
21	H	0.171
22	H	0.152

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.014	-0.005	0.590	0.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.420	0.021	-0.041
y	0.021	-46.423	0.006
z	-0.041	0.006	-49.391

Traceless
	x	y	z
x	1.487	0.021	-0.041
y	0.021	1.482	0.006
z	-0.041	0.006	-2.970

Polar
3z²-r²	-5.939
x²-y²	0.003
xy	0.021
xz	-0.041
yz	0.006

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.608	-0.001	0.008
y	-0.001	12.587	0.003
z	0.008	0.003	11.209

<r²> (average value of r²) Å²

<r²>	288.073
(<r²>)^1/2	16.973

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: wB97X-D/6-31+G**

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: wB97X-D/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)