CCCBDB calculation results Page

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

Energy calculated at BLYP/TZVP

	hartrees
Energy at 0K	-292.332587
Energy at 298.15K	-292.349461
HF Energy	-292.332587
Nuclear repulsion energy	332.956120

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3029	3022	58.90
2	A	3016	3008	7.11
3	A	2999	2991	0.00
4	A	2961	2954	9.44
5	A	2833	2826	239.32
6	A	1481	1477	9.20
7	A	1458	1455	2.92
8	A	1455	1451	1.03
9	A	1378	1375	15.40
10	A	1374	1371	0.32
11	A	1287	1283	4.65
12	A	1136	1133	9.55
13	A	1058	1055	3.00
14	A	980	977	4.40
15	A	795	793	0.00
16	A	712	711	14.42
17	A	425	424	2.96
18	A	285	285	1.16
19	A	188	187	0.80
20	A	90	90	0.02
21	E	3031	3023	38.82
21	E	3031	3023	38.82
22	E	3019	3012	56.27
22	E	3019	3012	56.26
23	E	2996	2989	11.57
23	E	2996	2989	11.56
24	E	2961	2953	36.14
24	E	2961	2953	36.14
25	E	2819	2812	26.18
25	E	2819	2812	26.19
26	E	1477	1473	4.88
26	E	1477	1473	4.88
27	E	1467	1464	2.17
27	E	1467	1464	2.17
28	E	1453	1450	2.15
28	E	1453	1450	2.15
29	E	1379	1375	12.55
29	E	1379	1375	12.55
30	E	1361	1358	5.93
30	E	1361	1358	5.93
31	E	1288	1285	20.23
31	E	1288	1285	20.22
32	E	1190	1187	17.34
32	E	1190	1187	17.33
33	E	1069	1067	3.60
33	E	1069	1067	3.60
34	E	1030	1027	41.28
34	E	1030	1027	41.29
35	E	894	892	1.72
35	E	894	892	1.73
36	E	784	782	4.08
36	E	784	782	4.08
37	E	463	461	2.03
37	E	463	461	2.03
38	E	301	300	0.28
38	E	301	300	0.28
39	E	207	206	0.05
39	E	207	206	0.05
40	E	82	82	0.22
40	E	82	82	0.22

Unscaled Zero Point Vibrational Energy (zpe) 43739.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 43629.7 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 BLYP/TZVP

A	B	C
0.07527	0.07527	0.04311

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

Geometric Data calculated at BLYP/TZVP

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.015
C2	-0.336	1.378	0.443
C3	-1.025	-0.980	0.443
C4	1.361	-0.398	0.443
C5	0.305	2.464	-0.436
C6	-2.287	-0.968	-0.436
C7	1.982	-1.496	-0.436
H8	-1.426	1.489	0.387
H9	-0.063	1.542	1.509
H10	-0.576	-1.980	0.387
H11	-1.304	-0.826	1.509
H12	2.003	0.491	0.387
H13	1.367	-0.716	1.509
H14	1.402	2.428	-0.408
H15	-0.010	2.347	-1.481
H16	0.000	3.462	-0.088
H17	-2.804	0.000	-0.408
H18	-2.027	-1.182	-1.481
H19	-2.998	-1.731	-0.088
H20	1.402	-2.428	-0.408
H21	2.038	-1.165	-1.481
H22	2.998	-1.731	-0.088

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		1.4814	1.4814	1.4814	2.5237	2.5237	2.5237	2.0950	2.1478	2.0950	2.1478	2.0950	2.1478	2.8359	2.7833	3.4632	2.8359	2.7833	3.4632	2.8359	2.7833	3.4632
C2	1.4814		2.4563	2.4563	1.5379	3.1748	3.7955	1.0971	1.1123	3.3665	2.6320	2.5021	2.9020	2.2024	2.1791	2.1768	2.9517	3.6216	4.1267	4.2700	3.9751	4.5894
C3	1.4814	2.4563		2.4563	3.7955	1.5379	3.1748	2.5021	2.9020	1.0971	1.1123	3.3664	2.6320	4.2700	3.9751	4.5894	2.2024	2.1791	2.1768	2.9517	3.6216	4.1267
C4	1.4814	2.4563	2.4563		3.1748	3.7955	1.5379	3.3664	2.6320	2.5021	2.9020	1.0971	1.1123	2.9517	3.6216	4.1267	4.2700	3.9751	4.5894	2.2024	2.1791	2.1768
C5	2.5237	1.5379	3.7955	3.1748		4.3008	4.3008	2.1506	2.1839	4.6045	4.1468	2.7300	3.8764	1.0981	1.0977	1.0995	3.9673	4.4530	5.3506	5.0143	4.1549	4.9972
C6	2.5237	3.1748	1.5379	3.7955	4.3008		4.3008	2.7300	3.8764	2.1506	2.1839	4.6045	4.1468	5.0143	4.1549	4.9972	1.0981	1.0977	1.0995	3.9673	4.4530	5.3506
C7	2.5237	3.7955	3.1748	1.5379	4.3008	4.3008		4.6045	4.1468	2.7300	3.8764	2.1506	2.1839	3.9673	4.4530	5.3506	5.0143	4.1549	4.9972	1.0981	1.0977	1.0995
H8	2.0950	1.0971	2.5021	3.3664	2.1506	2.7300	4.6045		1.7666	3.5713	2.5756	3.5713	3.7317	3.0844	2.4957	2.4801	2.1785	3.3142	3.6141	4.8966	4.7463	5.4923
H9	2.1478	1.1123	2.9020	2.6320	2.1839	3.8764	4.1468	1.7666		3.7317	2.6731	2.5756	2.6731	2.5706	3.0969	2.4980	3.6829	4.4966	4.6769	4.6461	4.5475	4.7575
H10	2.0950	3.3665	1.0971	2.5021	4.6045	2.1506	2.7300	3.5713	3.7317		1.7666	3.5713	2.5756	4.8966	4.7463	5.4923	3.0844	2.4957	2.4802	2.1785	3.3142	3.6141
H11	2.1478	2.6320	1.1123	2.9020	4.1468	2.1839	3.8764	2.5756	2.6731	1.7666		3.7317	2.6731	4.6461	4.5475	4.7575	2.5706	3.0969	2.4980	3.6829	4.4966	4.6769
H12	2.0950	2.5021	3.3664	1.0971	2.7300	4.6045	2.1506	3.5713	2.5756	3.5713	3.7317		1.7666	2.1785	3.3142	3.6141	4.8966	4.7463	5.4923	3.0844	2.4957	2.4802
H13	2.1478	2.9020	2.6320	1.1123	3.8764	4.1468	2.1839	3.7317	2.6731	2.5756	2.6731	1.7666		3.6829	4.4966	4.6769	4.6461	4.5475	4.7575	2.5706	3.0969	2.4980
H14	2.8359	2.2024	4.2700	2.9517	1.0981	5.0143	3.9673	3.0844	2.5706	4.8966	4.6461	2.1785	3.6829		1.7756	1.7708	4.8569	5.0942	6.0631	4.8569	3.8034	4.4663
H15	2.7833	2.1791	3.9751	3.6216	1.0977	4.1549	4.4530	2.4957	3.0969	4.7463	4.5475	3.3142	4.4966	1.7756		1.7840	3.8034	4.0651	5.2435	5.0942	4.0651	5.2551
H16	3.4632	2.1768	4.5894	4.1267	1.0995	4.9972	5.3506	2.4801	2.4980	5.4923	4.7575	3.6141	4.6769	1.7708	1.7840		4.4663	5.2551	5.9958	6.0631	5.2435	5.9958
H17	2.8359	2.9517	2.2024	4.2700	3.9673	1.0981	5.0143	2.1785	3.6829	3.0844	2.5706	4.8966	4.6461	4.8569	3.8034	4.4663		1.7756	1.7708	4.8569	5.0942	6.0631
H18	2.7833	3.6216	2.1791	3.9751	4.4530	1.0977	4.1549	3.3142	4.4966	2.4957	3.0969	4.7463	4.5475	5.0942	4.0651	5.2551	1.7756		1.7840	3.8034	4.0651	5.2435
H19	3.4632	4.1267	2.1768	4.5894	5.3506	1.0995	4.9972	3.6141	4.6769	2.4802	2.4980	5.4923	4.7575	6.0631	5.2435	5.9958	1.7708	1.7840		4.4663	5.2551	5.9958
H20	2.8359	4.2700	2.9517	2.2024	5.0143	3.9673	1.0981	4.8966	4.6461	2.1785	3.6829	3.0844	2.5706	4.8569	5.0942	6.0631	4.8569	3.8034	4.4663		1.7756	1.7708
H21	2.7833	3.9751	3.6216	2.1791	4.1549	4.4530	1.0977	4.7463	4.5475	3.3142	4.4966	2.4957	3.0969	3.8034	4.0651	5.2435	5.0942	4.0651	5.2551	1.7756		1.7840
H22	3.4632	4.5894	4.1267	2.1768	4.9972	5.3506	1.0995	5.4923	4.7575	3.6141	4.6769	2.4802	2.4980	4.4663	5.2551	5.9958	6.0631	5.2435	5.9958	1.7708	1.7840

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	113.403	N1	C2	H8	107.749
N1	C2	H9	111.008	N1	C3	C6	113.403
N1	C3	H10	107.749	N1	C3	H11	111.008
N1	C4	C7	113.403	N1	C4	H12	107.749
N1	C4	H13	111.009	C2	N1	C3	112.009
C2	N1	C4	112.009	C2	C5	H14	112.264
C2	C5	H15	110.430	C2	C5	H16	110.141
C3	N1	C4	112.009	C3	C6	H17	112.264
C3	C6	H18	110.430	C3	C6	H19	110.141
C4	C7	H20	112.264	C4	C7	H21	110.430
C4	C7	H22	110.141	C5	C2	H8	108.240
C5	C2	H9	109.948	C6	C3	H10	108.240
C6	C3	H11	109.948	C7	C4	H12	108.240
C7	C4	H13	109.948	H8	C2	H9	106.171
H10	C3	H11	106.171	H12	C4	H13	106.171
H14	C5	H15	107.928	H14	C5	H16	107.375
H15	C5	H16	108.574	H17	C6	H18	107.928
H17	C6	H19	107.375	H18	C6	H19	108.574
H20	C7	H21	107.928	H20	C7	H22	107.375
H21	C7	H22	108.574

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.179
2	C	-0.155
3	C	-0.155
4	C	-0.155
5	C	-0.311
6	C	-0.311
7	C	-0.311
8	H	0.115
9	H	0.087
10	H	0.115
11	H	0.087
12	H	0.115
13	H	0.087
14	H	0.103
15	H	0.113
16	H	0.107
17	H	0.103
18	H	0.113
19	H	0.107
20	H	0.103
21	H	0.113
22	H	0.107

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	0.531	0.531
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.684	0.000	0.000
y	0.000	-47.684	0.000
z	0.000	0.000	-50.425

Traceless
	x	y	z
x	1.370	0.000	0.000
y	0.000	1.370	0.000
z	0.000	0.000	-2.741

Polar
3z²-r²	-5.482
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	13.828	0.000	0.000
y	0.000	13.828	-0.000
z	0.000	-0.000	11.918

<r²> (average value of r²) Å²

<r²>	294.840
(<r²>)^1/2	17.171

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: BLYP/TZVP

States and conformations

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All results from a given calculation for C6H15N (triethylamine)

using model chemistry: BLYP/TZVP

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)