CCCBDB calculation results Page

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

Energy calculated at B3LYP/CEP-31G

	hartrees
Energy at 0K	-52.736496
Energy at 298.15K	-52.753297
HF Energy	-52.736496
Nuclear repulsion energy	189.918819

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 B3LYP/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	3032	126.62
2	A	3111	3013	12.37
3	A	3091	2993	1.59
4	A	3034	2939	6.63
5	A	2924	2832	326.39
6	A	1529	1480	12.35
7	A	1503	1455	0.02
8	A	1497	1450	4.25
9	A	1420	1375	14.00
10	A	1411	1367	0.04
11	A	1307	1266	1.13
12	A	1163	1126	15.84
13	A	1088	1054	3.36
14	A	1026	993	5.84
15	A	810	784	1.42
16	A	718	695	10.90
17	A	415	402	5.02
18	A	292	282	2.00
19	A	170	165	1.80
20	A	70	68	0.00
21	E	3133	3034	73.73
21	E	3133	3034	73.74
22	E	3116	3017	111.06
22	E	3116	3017	111.11
23	E	3088	2990	22.57
23	E	3088	2990	22.56
24	E	3034	2938	63.77
24	E	3034	2938	63.77
25	E	2908	2816	28.95
25	E	2908	2816	28.96
26	E	1522	1474	8.30
26	E	1522	1474	8.30
27	E	1512	1464	0.19
27	E	1512	1464	0.19
28	E	1496	1449	6.42
28	E	1496	1449	6.42
29	E	1421	1376	16.75
29	E	1421	1376	16.75
30	E	1396	1352	7.89
30	E	1396	1352	7.89
31	E	1319	1278	21.30
31	E	1319	1278	21.30
32	E	1232	1193	22.71
32	E	1232	1193	22.70
33	E	1104	1070	5.22
33	E	1104	1070	5.22
34	E	1088	1054	28.11
34	E	1088	1054	28.11
35	E	926	897	0.68
35	E	926	897	0.68
36	E	802	777	5.87
36	E	802	777	5.87
37	E	463	449	3.98
37	E	463	449	3.98
38	E	293	284	0.68
38	E	293	284	0.68
39	E	201	195	0.02
39	E	201	195	0.02
40	E	74	71	0.28
40	E	74	71	0.28

Unscaled Zero Point Vibrational Energy (zpe) 44980.8 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 43559.4 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 B3LYP/CEP-31G

A	B	C
0.07429	0.07429	0.04249

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

Geometric Data calculated at B3LYP/CEP-31G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.026
C2	-0.353	1.391	0.444
C3	-1.028	-1.002	0.444
C4	1.382	-0.390	0.444
C5	0.323	2.477	-0.437
C6	-2.307	-0.958	-0.437
C7	1.983	-1.518	-0.437
H8	-1.446	1.506	0.358
H9	-0.101	1.565	1.519
H10	-0.581	-2.005	0.358
H11	-1.305	-0.870	1.519
H12	2.027	0.499	0.358
H13	1.406	-0.695	1.519
H14	1.424	2.441	-0.368
H15	0.043	2.329	-1.494
H16	0.000	3.486	-0.120
H17	-2.826	0.013	-0.368
H18	-2.039	-1.128	-1.494
H19	-3.019	-1.743	-0.120
H20	1.402	-2.454	-0.368
H21	1.996	-1.202	-1.494
H22	3.019	-1.743	-0.120

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		1.4952	1.4952	1.4952	2.5403	2.5403	2.5403	2.1142	2.1653	2.1142	2.1653	2.1142	2.1653	2.8536	2.7818	3.4893	2.8536	2.7818	3.4893	2.8536	2.7818	3.4893
C2	1.4952		2.4863	2.4863	1.5535	3.1801	3.8345	1.1020	1.1175	3.4054	2.6781	2.5440	2.9330	2.2187	2.1898	2.1983	2.9452	3.5977	4.1532	4.3044	4.0003	4.6387
C3	1.4952	2.4863		2.4863	3.8345	1.5535	3.1801	2.5440	2.9330	1.1020	1.1175	3.4054	2.6781	4.3044	4.0003	4.6387	2.2187	2.1898	2.1983	2.9452	3.5977	4.1532
C4	1.4952	2.4863	2.4863		3.1801	3.8345	1.5535	3.4054	2.6781	2.5440	2.9330	1.1020	1.1175	2.9452	3.5977	4.1532	4.3044	4.0003	4.6387	2.2187	2.1898	2.1983
C5	2.5403	1.5535	3.8345	3.1801		4.3263	4.3263	2.1690	2.1995	4.6411	4.2044	2.7289	3.8807	1.1039	1.1034	1.1063	3.9994	4.4372	5.3925	5.0480	4.1770	5.0176
C6	2.5403	3.1801	1.5535	3.8345	4.3263		4.3263	2.7289	3.8807	2.1690	2.1995	4.6411	4.2044	5.0480	4.1770	5.0176	1.1039	1.1034	1.1063	3.9994	4.4372	5.3925
C7	2.5403	3.8345	3.1801	1.5535	4.3263	4.3263		4.6411	4.2044	2.7289	3.8807	2.1690	2.1995	3.9994	4.4372	5.3925	5.0480	4.1770	5.0176	1.1039	1.1034	1.1063
H8	2.1142	1.1020	2.5440	3.4054	2.1690	2.7289	4.6411		1.7780	3.6164	2.6482	3.6164	3.7850	3.1048	2.5148	2.4981	2.1591	3.2739	3.6416	4.9317	4.7550	5.5429
H9	2.1653	1.1175	2.9330	2.6781	2.1995	3.8807	4.2044	1.7780		3.7850	2.7162	2.6482	2.7162	2.5794	3.1119	2.5276	3.6602	4.4816	4.7061	4.6873	4.5968	4.8337
H10	2.1142	3.4054	1.1020	2.5440	4.6411	2.1690	2.7289	3.6164	3.7850		1.7780	3.6164	2.6482	4.9317	4.7550	5.5429	3.1048	2.5148	2.4980	2.1591	3.2739	3.6416
H11	2.1653	2.6781	1.1175	2.9330	4.2044	2.1995	3.8807	2.6482	2.7162	1.7780		3.7850	2.7162	4.6873	4.5968	4.8337	2.5794	3.1119	2.5276	3.6602	4.4816	4.7061
H12	2.1142	2.5440	3.4054	1.1020	2.7289	4.6411	2.1690	3.6164	2.6482	3.6164	3.7850		1.7780	2.1591	3.2739	3.6416	4.9317	4.7550	5.5429	3.1048	2.5148	2.4980
H13	2.1653	2.9330	2.6781	1.1175	3.8807	4.2044	2.1995	3.7850	2.7162	2.6482	2.7162	1.7780		3.6602	4.4816	4.7061	4.6873	4.5968	4.8337	2.5794	3.1119	2.5276
H14	2.8536	2.2187	4.3044	2.9452	1.1039	5.0480	3.9994	3.1048	2.5794	4.9317	4.6873	2.1591	3.6602		1.7861	1.7838	4.8954	5.0990	6.1086	4.8954	3.8559	4.4848
H15	2.7818	2.1898	4.0003	3.5977	1.1034	4.1770	4.4372	2.5148	3.1119	4.7550	4.5968	3.2739	4.4816	1.7861		1.7965	3.8559	4.0355	5.2772	5.0990	4.0355	5.2280
H16	3.4893	2.1983	4.6387	4.1532	1.1063	5.0176	5.3925	2.4981	2.5276	5.5429	4.8337	3.6416	4.7061	1.7838	1.7965		4.4848	5.2280	6.0383	6.1086	5.2772	6.0383
H17	2.8536	2.9452	2.2187	4.3044	3.9994	1.1039	5.0480	2.1591	3.6602	3.1048	2.5794	4.9317	4.6873	4.8954	3.8559	4.4848		1.7861	1.7838	4.8954	5.0990	6.1086
H18	2.7818	3.5977	2.1898	4.0003	4.4372	1.1034	4.1770	3.2739	4.4816	2.5148	3.1119	4.7550	4.5968	5.0990	4.0355	5.2280	1.7861		1.7965	3.8559	4.0355	5.2772
H19	3.4893	4.1532	2.1983	4.6387	5.3925	1.1063	5.0176	3.6416	4.7061	2.4980	2.5276	5.5429	4.8337	6.1086	5.2772	6.0383	1.7838	1.7965		4.4848	5.2280	6.0383
H20	2.8536	4.3044	2.9452	2.2187	5.0480	3.9994	1.1039	4.9317	4.6873	2.1591	3.6602	3.1048	2.5794	4.8954	5.0990	6.1086	4.8954	3.8559	4.4848		1.7861	1.7838
H21	2.7818	4.0003	3.5977	2.1898	4.1770	4.4372	1.1034	4.7550	4.5968	3.2739	4.4816	2.5148	3.1119	3.8559	4.0355	5.2772	5.0990	4.0355	5.2280	1.7861		1.7965
H22	3.4893	4.6387	4.1532	2.1983	5.0176	5.3925	1.1063	5.5429	4.8337	3.6416	4.7061	2.4980	2.5276	4.4848	5.2280	6.0383	6.1086	5.2772	6.0383	1.7838	1.7965

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	112.851	N1	C2	H8	108.023
N1	C2	H9	111.121	N1	C3	C6	112.851
N1	C3	H10	108.023	N1	C3	H11	111.121
N1	C4	C7	112.851	N1	C4	H12	108.023
N1	C4	H13	111.121	C2	N1	C3	112.486
C2	N1	C4	112.486	C2	C5	H14	112.101
C2	C5	H15	109.853	C2	C5	H16	110.350
C3	N1	C4	112.486	C3	C6	H17	112.101
C3	C6	H18	109.853	C3	C6	H19	110.350
C4	C7	H20	112.101	C4	C7	H21	109.853
C4	C7	H22	110.350	C5	C2	H8	108.328
C5	C2	H9	109.791	C6	C3	H10	108.328
C6	C3	H11	109.791	C7	C4	H12	108.328
C7	C4	H13	109.791	H8	C2	H9	106.469
H10	C3	H11	106.469	H12	C4	H13	106.469
H14	C5	H15	108.032	H14	C5	H16	107.622
H15	C5	H16	108.784	H17	C6	H18	108.032
H17	C6	H19	107.622	H18	C6	H19	108.784
H20	C7	H21	108.032	H20	C7	H22	107.622
H21	C7	H22	108.784

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G Charges (e)

Number	Element	Mulliken
1	N	-0.101
2	C	-0.275
3	C	-0.275
4	C	-0.275
5	C	-0.368
6	C	-0.368
7	C	-0.368
8	H	0.155
9	H	0.105
10	H	0.155
11	H	0.105
12	H	0.155
13	H	0.105
14	H	0.130
15	H	0.148
16	H	0.138
17	H	0.130
18	H	0.148
19	H	0.138
20	H	0.130
21	H	0.148
22	H	0.138

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

	x	y	z	Total
	0.000	0.000	0.894	0.894
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-45.499	0.000	0.000
y	0.000	-45.499	0.000
z	0.000	0.000	-47.974

Traceless
	x	y	z
x	1.238	0.000	0.000
y	0.000	1.238	0.000
z	0.000	0.000	-2.476

Polar
3z²-r²	-4.952
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	11.337	-0.001	0.000
y	-0.001	11.336	0.000
z	0.000	0.000	9.210

<r²> (average value of r²) Å²

<r²>	244.814
(<r²>)^1/2	15.647

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: B3LYP/CEP-31G

States and conformations

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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: B3LYP/CEP-31G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)