CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-288.654514
Energy at 298.15K	-288.670717
HF Energy	-288.654514
Nuclear repulsion energy	325.696391

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3382	3129	5.86
2	A	3370	3118	0.47
3	A	3310	3062	6.43
4	A	3212	2972	0.94
5	A	3154	2918	49.22
6	A	1650	1527	3.15
7	A	1638	1515	1.93
8	A	1615	1494	0.02
9	A	1522	1408	0.40
10	A	1464	1355	2.58
11	A	1352	1251	0.12
12	A	1196	1107	6.75
13	A	1117	1034	3.18
14	A	1040	962	1.90
15	A	849	786	4.09
16	A	704	651	3.10
17	A	428	396	2.37
18	A	293	271	1.05
19	A	170	157	0.73
20	A	83	77	0.00
21	E	3382	3129	2.10
21	E	3382	3129	2.10
22	E	3370	3118	5.79
22	E	3370	3118	5.79
23	E	3312	3064	2.83
23	E	3312	3064	2.83
24	E	3212	2972	3.15
24	E	3212	2972	3.15
25	E	3155	2919	6.78
25	E	3155	2919	6.78
26	E	1648	1524	1.66
26	E	1648	1524	1.66
27	E	1639	1516	2.04
27	E	1639	1516	2.04
28	E	1614	1494	0.85
28	E	1614	1494	0.85
29	E	1523	1409	1.14
29	E	1523	1409	1.14
30	E	1431	1324	30.48
30	E	1431	1324	30.48
31	E	1352	1251	13.21
31	E	1352	1251	13.21
32	E	1243	1150	5.58
32	E	1243	1150	5.58
33	E	1127	1043	1.07
33	E	1127	1043	1.07
34	E	1081	1000	9.94
34	E	1081	1000	9.94
35	E	951	880	0.94
35	E	951	880	0.94
36	E	833	770	3.79
36	E	833	770	3.79
37	E	466	431	1.98
37	E	466	431	1.98
38	E	275	255	0.66
38	E	275	255	0.66
39	E	190	176	0.05
39	E	190	176	0.05
40	E	94	87	0.26
40	E	94	87	0.26

Unscaled Zero Point Vibrational Energy (zpe) 47671.0 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 44105.2 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/STO-3G

A	B	C
0.07251	0.07251	0.04050

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

Geometric Data calculated at BLYP/STO-3G

Point Group is C₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	0.170
C2	0.372	1.396	-0.404
C3	1.023	-1.020	-0.404
C4	-1.395	-0.376	-0.404
C5	-0.373	2.550	0.358
C6	2.395	-0.952	0.358
C7	-2.021	-1.598	0.358
H8	1.466	1.526	-0.254
H9	0.170	1.471	-1.504
H10	0.588	-2.033	-0.254
H11	1.189	-0.883	-1.504
H12	-2.054	0.507	-0.254
H13	-1.359	-0.589	-1.504
H14	-1.467	2.514	0.185
H15	-0.187	2.471	1.447
H16	0.000	3.532	0.004
H17	2.910	0.014	0.185
H18	2.233	-1.074	1.447
H19	3.059	-1.766	0.004
H20	-1.443	-2.527	0.185
H21	-2.046	-1.397	1.447
H22	-3.059	-1.766	0.004

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		1.5540	1.5540	1.5540	2.5839	2.5839	2.5839	2.1579	2.2351	2.1579	2.2351	2.1579	2.2351	2.9106	2.7877	3.5363	2.9106	2.7877	3.5363	2.9106	2.7877	3.5363
C2	1.5540		2.5018	2.5018	1.5707	3.1912	3.9079	1.1123	1.1216	3.4384	2.6594	2.5879	2.8540	2.2310	2.2119	2.2067	2.9500	3.6038	4.1698	4.3626	4.1317	4.6835
C3	1.5540	2.5018		2.5018	3.9079	1.5707	3.1912	2.5879	2.8540	1.1123	1.1216	3.4384	2.6594	4.3626	4.1317	4.6835	2.2310	2.2119	2.2067	2.9500	3.6038	4.1698
C4	1.5540	2.5018	2.5018		3.1912	3.9079	1.5707	3.4384	2.6594	2.5879	2.8540	1.1123	1.1216	2.9500	3.6038	4.1698	4.3626	4.1317	4.6835	2.2310	2.2119	2.2067
C5	2.5839	1.5707	3.9079	3.1912		4.4635	4.4635	2.1928	2.2195	4.7220	4.2064	2.7153	3.7802	1.1079	1.1079	1.1093	4.1528	4.5944	5.5260	5.1916	4.4228	5.0958
C6	2.5839	3.1912	1.5707	3.9079	4.4635		4.4635	2.7153	3.7802	2.1928	2.2195	4.7220	4.2064	5.1916	4.4228	5.0958	1.1079	1.1079	1.1093	4.1528	4.5944	5.5260
C7	2.5839	3.9079	3.1912	1.5707	4.4635	4.4635		4.7220	4.2064	2.7153	3.7802	2.1928	2.2195	4.1528	4.5944	5.5260	5.1916	4.4228	5.0958	1.1079	1.1079	1.1093
H8	2.1579	1.1123	2.5879	3.4384	2.1928	2.7153	4.7220		1.8016	3.6648	2.7275	3.6648	3.7437	3.1264	2.5535	2.4988	2.1365	3.1997	3.6660	5.0085	4.8758	5.6019
H9	2.2351	1.1216	2.8540	2.6594	2.2195	3.7802	4.2064	1.8016		3.7437	2.5656	2.7275	2.5656	2.5730	3.1363	2.5594	3.5341	4.4096	4.5940	4.6312	4.6744	4.8149
H10	2.1579	3.4384	1.1123	2.5879	4.7220	2.1928	2.7153	3.6648	3.7437		1.8016	3.6648	2.7275	5.0085	4.8758	5.6019	3.1264	2.5535	2.4988	2.1365	3.1997	3.6660
H11	2.2351	2.6594	1.1216	2.8540	4.2064	2.2195	3.7802	2.7275	2.5656	1.8016		3.7437	2.5656	4.6312	4.6744	4.8149	2.5730	3.1363	2.5594	3.5341	4.4096	4.5940
H12	2.1579	2.5879	3.4384	1.1123	2.7153	4.7220	2.1928	3.6648	2.7275	3.6648	3.7437		1.8016	2.1365	3.1997	3.6660	5.0085	4.8758	5.6019	3.1264	2.5535	2.4988
H13	2.2351	2.8540	2.6594	1.1216	3.7802	4.2064	2.2195	3.7437	2.5656	2.7275	2.5656	1.8016		3.5341	4.4096	4.5940	4.6312	4.6744	4.8149	2.5730	3.1363	2.5594
H14	2.9106	2.2310	4.3626	2.9500	1.1079	5.1916	4.1528	3.1264	2.5730	5.0085	4.6312	2.1365	3.5341		1.7983	1.7953	5.0412	5.3058	6.2320	5.0412	4.1499	4.5701
H15	2.7877	2.2119	4.1317	3.6038	1.1079	4.4228	4.5944	2.5535	3.1363	4.8758	4.6744	3.1997	4.4096	1.7983		1.8016	4.1499	4.2913	5.5290	5.3058	4.2913	5.3184
H16	3.5363	2.2067	4.6835	4.1698	1.1093	5.0958	5.5260	2.4988	2.5594	5.6019	4.8149	3.6660	4.5940	1.7953	1.8016		4.5701	5.3184	6.1184	6.2320	5.5290	6.1184
H17	2.9106	2.9500	2.2310	4.3626	4.1528	1.1079	5.1916	2.1365	3.5341	3.1264	2.5730	5.0085	4.6312	5.0412	4.1499	4.5701		1.7983	1.7953	5.0412	5.3058	6.2320
H18	2.7877	3.6038	2.2119	4.1317	4.5944	1.1079	4.4228	3.1997	4.4096	2.5535	3.1363	4.8758	4.6744	5.3058	4.2913	5.3184	1.7983		1.8016	4.1499	4.2913	5.5290
H19	3.5363	4.1698	2.2067	4.6835	5.5260	1.1093	5.0958	3.6660	4.5940	2.4988	2.5594	5.6019	4.8149	6.2320	5.5290	6.1184	1.7953	1.8016		4.5701	5.3184	6.1184
H20	2.9106	4.3626	2.9500	2.2310	5.1916	4.1528	1.1079	5.0085	4.6312	2.1365	3.5341	3.1264	2.5730	5.0412	5.3058	6.2320	5.0412	4.1499	4.5701		1.7983	1.7953
H21	2.7877	4.1317	3.6038	2.2119	4.4228	4.5944	1.1079	4.8758	4.6744	3.1997	4.4096	2.5535	3.1363	4.1499	4.2913	5.5290	5.3058	4.2913	5.3184	1.7983		1.8016
H22	3.5363	4.6835	4.1698	2.2067	5.0958	5.5260	1.1093	5.6019	4.8149	3.6660	4.5940	2.4988	2.5594	4.5701	5.3184	6.1184	6.2320	5.5290	6.1184	1.7953	1.8016

picture of triethylamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C5	111.571	N1	C2	H8	106.895
N1	C2	H9	112.302	N1	C3	C6	111.571
N1	C3	H10	106.895	N1	C3	H11	112.302
N1	C4	C7	111.571	N1	C4	H12	106.895
N1	C4	H13	112.302	C2	N1	C3	107.217
C2	N1	C4	107.217	C2	C5	H14	111.637
C2	C5	H15	110.133	C2	C5	H16	109.651
C3	N1	C4	107.217	C3	C6	H17	111.637
C3	C6	H18	110.133	C3	C6	H19	109.651
C4	C7	H20	111.637	C4	C7	H21	110.133
C4	C7	H22	109.651	C5	C2	H8	108.424
C5	C2	H9	109.936	C6	C3	H10	108.424
C6	C3	H11	109.936	C7	C4	H12	108.424
C7	C4	H13	109.936	H8	C2	H9	107.510
H10	C3	H11	107.510	H12	C4	H13	107.510
H14	C5	H15	108.508	H14	C5	H16	108.142
H15	C5	H16	108.698	H17	C6	H18	108.508
H17	C6	H19	108.142	H18	C6	H19	108.698
H20	C7	H21	108.508	H20	C7	H22	108.142
H21	C7	H22	108.698

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.219
2	C	-0.064
3	C	-0.064
4	C	-0.064
5	C	-0.212
6	C	-0.212
7	C	-0.212
8	H	0.073
9	H	0.057
10	H	0.073
11	H	0.057
12	H	0.073
13	H	0.057
14	H	0.069
15	H	0.079
16	H	0.071
17	H	0.069
18	H	0.079
19	H	0.071
20	H	0.069
21	H	0.079
22	H	0.071

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	-1.043	1.043
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-42.631	0.000	0.000
y	0.000	-42.631	0.000
z	0.000	0.000	-44.638

Traceless
	x	y	z
x	1.004	0.000	0.000
y	0.000	1.004	0.000
z	0.000	0.000	-2.007

Polar
3z²-r²	-4.014
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	6.631	0.000	0.000
y	0.000	6.631	0.000
z	0.000	0.000	4.919

<r²> (average value of r²) Å²

<r²>	304.222
(<r²>)^1/2	17.442

All results from a given calculation for C₆H₁₅N (triethylamine)

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₅N (triethylamine)