CCCBDB calculation results Page

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

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-290.633983
Energy at 298.15K	-290.650782
HF Energy	-290.633983
Nuclear repulsion energy	330.739962

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 BLYP/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3056	3039	59.87
2	A	3035	3018	0.59
3	A	3018	3001	0.37
4	A	2979	2963	4.21
5	A	2855	2840	192.01
6	A	1544	1535	6.24
7	A	1521	1512	5.04
8	A	1512	1503	0.12
9	A	1417	1409	4.03
10	A	1391	1384	11.37
11	A	1309	1302	0.64
12	A	1150	1144	6.44
13	A	1073	1067	4.07
14	A	961	955	1.39
15	A	817	813	2.27
16	A	677	673	11.28
17	A	401	399	4.44
18	A	293	292	2.24
19	A	172	171	0.73
20	A	78	77	0.02
21	E	3057	3040	23.38
21	E	3057	3040	23.37
22	E	3041	3024	64.59
22	E	3041	3024	64.59
23	E	3013	2997	13.00
23	E	3013	2997	13.00
24	E	2979	2963	27.89
24	E	2979	2963	27.89
25	E	2841	2826	20.42
25	E	2841	2826	20.42
26	E	1540	1531	3.71
26	E	1540	1531	3.71
27	E	1526	1518	3.17
27	E	1526	1518	3.17
28	E	1513	1504	1.37
28	E	1513	1504	1.37
29	E	1413	1406	6.73
29	E	1413	1406	6.73
30	E	1374	1366	9.22
30	E	1374	1366	9.22
31	E	1305	1298	25.47
31	E	1305	1298	25.47
32	E	1198	1191	17.30
32	E	1198	1191	17.30
33	E	1085	1079	4.93
33	E	1085	1079	4.93
34	E	1017	1011	38.42
34	E	1017	1011	38.42
35	E	894	889	0.49
35	E	894	889	0.50
36	E	804	800	5.74
36	E	804	800	5.74
37	E	457	455	3.60
37	E	457	455	3.60
38	E	285	284	0.73
38	E	285	284	0.73
39	E	211	210	0.02
39	E	211	210	0.02
40	E	85	84	0.35
40	E	85	84	0.35

Unscaled Zero Point Vibrational Energy (zpe) 44266.6 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 44023.1 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 BLYP/3-21G

A	B	C
0.07466	0.07466	0.04248

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.016
C2	0.356	1.392	-0.437
C3	1.027	-1.004	-0.437
C4	-1.383	-0.388	-0.437
C5	-0.355	2.475	0.419
C6	2.321	-0.930	0.419
C7	-1.966	-1.545	0.419
H8	1.443	1.507	-0.306
H9	0.135	1.547	-1.518
H10	0.583	-2.003	-0.306
H11	1.272	-0.891	-1.518
H12	-2.027	0.496	-0.306
H13	-1.407	-0.657	-1.518
H14	-1.448	2.447	0.281
H15	-0.132	2.298	1.482
H16	0.000	3.479	0.132
H17	2.843	0.030	0.281
H18	2.056	-1.034	1.482
H19	3.013	-1.740	0.132
H20	-1.395	-2.477	0.281
H21	-1.924	-1.264	1.482
H22	-3.013	-1.740	0.132

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		1.5064	1.5064	1.5064	2.5322	2.5322	2.5322	2.1111	2.1832	2.1111	2.1832	2.1111	2.1832	2.8556	2.7292	3.4810	2.8556	2.7292	3.4810	2.8556	2.7292	3.4810
C2	1.5064		2.4885	2.4885	1.5524	3.1594	3.8401	1.1009	1.1149	3.4052	2.6869	2.5487	2.9114	2.2098	2.1778	2.1925	2.9247	3.5299	4.1459	4.3075	3.9917	4.6347
C3	1.5064	2.4885		2.4885	3.8401	1.5524	3.1594	2.5487	2.9114	1.1009	1.1149	3.4052	2.6869	4.3075	3.9917	4.6347	2.2098	2.1778	2.1925	2.9247	3.5299	4.1459
C4	1.5064	2.4885	2.4885		3.1594	3.8401	1.5524	3.4052	2.6869	2.5487	2.9114	1.1009	1.1149	2.9247	3.5299	4.1459	4.3075	3.9917	4.6347	2.2098	2.1778	2.1925
C5	2.5322	1.5524	3.8401	3.1594		4.3300	4.3300	2.1669	2.2030	4.6321	4.2102	2.6893	3.8295	1.1020	1.1008	1.1032	4.0275	4.3884	5.4022	5.0620	4.1914	4.9907
C6	2.5322	3.1594	1.5524	3.8401	4.3300		4.3300	2.6893	3.8295	2.1669	2.2030	4.6321	4.2102	5.0620	4.1914	4.9907	1.1020	1.1008	1.1032	4.0275	4.3884	5.4022
C7	2.5322	3.8401	3.1594	1.5524	4.3300	4.3300		4.6321	4.2102	2.6893	3.8295	2.1669	2.2030	4.0275	4.3884	5.4022	5.0620	4.1914	4.9907	1.1020	1.1008	1.1032
H8	2.1111	1.1009	2.5487	3.4052	2.1669	2.6893	4.6321		1.7840	3.6138	2.6920	3.6138	3.7784	3.0963	2.5113	2.4829	2.1175	3.1672	3.6325	4.9270	4.7128	5.5307
H9	2.1832	1.1149	2.9114	2.6869	2.2030	3.8295	4.2102	1.7840		3.7784	2.6900	2.6920	2.6900	2.5600	3.1048	2.5446	3.5877	4.3999	4.6700	4.6666	4.5984	4.8413
H10	2.1111	3.4052	1.1009	2.5487	4.6321	2.1669	2.6893	3.6138	3.7784		1.7840	3.6138	2.6920	4.9270	4.7128	5.5307	3.0963	2.5113	2.4829	2.1175	3.1672	3.6325
H11	2.1832	2.6869	1.1149	2.9114	4.2102	2.2030	3.8295	2.6920	2.6900	1.7840		3.7784	2.6900	4.6666	4.5984	4.8413	2.5600	3.1048	2.5446	3.5877	4.3999	4.6700
H12	2.1111	2.5487	3.4052	1.1009	2.6893	4.6321	2.1669	3.6138	2.6920	3.6138	3.7784		1.7840	2.1175	3.1672	3.6325	4.9270	4.7128	5.5307	3.0963	2.5113	2.4829
H13	2.1832	2.9114	2.6869	1.1149	3.8295	4.2102	2.2030	3.7784	2.6900	2.6920	2.6900	1.7840		3.5877	4.3999	4.6700	4.6666	4.5984	4.8413	2.5600	3.1048	2.5446
H14	2.8556	2.2098	4.3075	2.9247	1.1020	5.0620	4.0275	3.0963	2.5600	4.9270	4.6666	2.1175	3.5877		1.7877	1.7843	4.9248	5.0836	6.1196	4.9248	3.9293	4.4720
H15	2.7292	2.1778	3.9917	3.5299	1.1008	4.1914	4.3884	2.5113	3.1048	4.7128	4.5984	3.1672	4.3999	1.7877		1.7987	3.9293	3.9869	5.2933	5.0836	3.9869	5.1402
H16	3.4810	2.1925	4.6347	4.1459	1.1032	4.9907	5.4022	2.4829	2.5446	5.5307	4.8413	3.6325	4.6700	1.7843	1.7987		4.4720	5.1402	6.0260	6.1196	5.2933	6.0260
H17	2.8556	2.9247	2.2098	4.3075	4.0275	1.1020	5.0620	2.1175	3.5877	3.0963	2.5600	4.9270	4.6666	4.9248	3.9293	4.4720		1.7877	1.7843	4.9248	5.0836	6.1196
H18	2.7292	3.5299	2.1778	3.9917	4.3884	1.1008	4.1914	3.1672	4.3999	2.5113	3.1048	4.7128	4.5984	5.0836	3.9869	5.1402	1.7877		1.7987	3.9293	3.9869	5.2933
H19	3.4810	4.1459	2.1925	4.6347	5.4022	1.1032	4.9907	3.6325	4.6700	2.4829	2.5446	5.5307	4.8413	6.1196	5.2933	6.0260	1.7843	1.7987		4.4720	5.1402	6.0260
H20	2.8556	4.3075	2.9247	2.2098	5.0620	4.0275	1.1020	4.9270	4.6666	2.1175	3.5877	3.0963	2.5600	4.9248	5.0836	6.1196	4.9248	3.9293	4.4720		1.7877	1.7843
H21	2.7292	3.9917	3.5299	2.1778	4.1914	4.3884	1.1008	4.7128	4.5984	3.1672	4.3999	2.5113	3.1048	3.9293	3.9869	5.2933	5.0836	3.9869	5.1402	1.7877		1.7987
H22	3.4810	4.6347	4.1459	2.1925	4.9907	5.4022	1.1032	5.5307	4.8413	3.6325	4.6700	2.4829	2.5446	4.4720	5.1402	6.0260	6.1196	5.2933	6.0260	1.7843	1.7987

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.746	N1	C2	H8	107.107
N1	C2	H9	111.929	N1	C3	C6	111.746
N1	C3	H10	107.107	N1	C3	H11	111.929
N1	C4	C7	111.746	N1	C4	H12	107.107
N1	C4	H13	111.929	C2	N1	C3	111.375
C2	N1	C4	111.375	C2	C5	H14	111.586
C2	C5	H15	109.148	C2	C5	H16	110.152
C3	N1	C4	111.375	C3	C6	H17	111.586
C3	C6	H18	109.148	C3	C6	H19	110.152
C4	C7	H20	111.586	C4	C7	H21	109.148
C4	C7	H22	110.152	C5	C2	H8	108.301
C5	C2	H9	110.290	C6	C3	H10	108.301
C6	C3	H11	110.290	C7	C4	H12	108.301
C7	C4	H13	110.290	H8	C2	H9	107.245
H10	C3	H11	107.245	H12	C4	H13	107.245
H14	C5	H15	108.497	H14	C5	H16	108.022
H15	C5	H16	109.393	H17	C6	H18	108.497
H17	C6	H19	108.022	H18	C6	H19	109.393
H20	C7	H21	108.497	H20	C7	H22	108.022
H21	C7	H22	109.393

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.425
2	C	-0.206
3	C	-0.206
4	C	-0.206
5	C	-0.521
6	C	-0.521
7	C	-0.521
8	H	0.188
9	H	0.148
10	H	0.188
11	H	0.148
12	H	0.188
13	H	0.148
14	H	0.176
15	H	0.188
16	H	0.168
17	H	0.176
18	H	0.188
19	H	0.168
20	H	0.176
21	H	0.188
22	H	0.168

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	-0.598	0.598
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.061	0.000	0.000
y	0.000	-46.061	0.000
z	0.000	0.000	-48.632

Traceless
	x	y	z
x	1.286	0.000	0.000
y	0.000	1.286	0.000
z	0.000	0.000	-2.572

Polar
3z²-r²	-5.143
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	11.373	0.000	0.000
y	0.000	11.373	0.000
z	0.000	0.000	9.167

<r²> (average value of r²) Å²

<r²>	296.382
(<r²>)^1/2	17.216

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: BLYP/3-21G

States and conformations

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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: BLYP/3-21G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)