CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-345.167361
Energy at 298.15K	-345.184281
Nuclear repulsion energy	420.367838

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/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2957	2941	0.00
2	A₁'	1453	1445	0.00
3	A₁'	1312	1305	0.00
4	A₁'	908	903	0.00
5	A₁'	774	769	0.00
6	A₁'	585	582	0.00
7	A₁"	2978	2962	0.00
8	A₁"	1226	1220	0.00
9	A₁"	1000	994	0.00
10	A₁"	117	117	0.00
11	A₂'	2999	2983	0.00
12	A₂'	1160	1153	0.00
13	A₂'	789	784	0.00
14	A₂"	2945	2929	123.36
15	A₂"	1451	1443	1.35
16	A₂"	1347	1339	12.97
17	A₂"	964	959	19.80
18	A₂"	720	716	52.12
19	E'	3006	2990	96.92
19	E'	3006	2990	96.90
20	E'	2949	2933	116.01
20	E'	2949	2933	115.97
21	E'	1449	1441	5.22
21	E'	1449	1441	5.23
22	E'	1310	1303	4.70
22	E'	1310	1303	4.70
23	E'	1286	1279	0.12
23	E'	1286	1279	0.12
24	E'	1013	1008	37.47
24	E'	1013	1008	37.47
25	E'	853	848	2.07
25	E'	853	848	2.07
26	E'	804	799	4.00
26	E'	804	799	4.00
27	E'	412	410	0.00
27	E'	412	410	0.00
28	E"	2982	2965	0.00
28	E"	2982	2965	0.00
29	E"	2942	2926	0.00
29	E"	2942	2926	0.00
30	E"	1440	1432	0.00
30	E"	1440	1432	0.00
31	E"	1299	1292	0.00
31	E"	1299	1292	0.00
32	E"	1291	1284	0.00
32	E"	1291	1284	0.00
33	E"	1166	1159	0.00
33	E"	1166	1159	0.00
34	E"	989	984	0.00
34	E"	989	984	0.00
35	E"	567	564	0.00
35	E"	567	564	0.00
36	E"	330	329	0.00
36	E"	330	329	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38930.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 38716.7 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/6-31G(2df,p)

A	B	C
0.08706	0.08173	0.08173

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.301
N2	0.000	0.000	-1.301
C3	0.000	1.395	0.789
C4	1.208	-0.697	0.789
C5	-1.208	-0.697	0.789
C6	0.000	1.395	-0.789
C7	-1.208	-0.697	-0.789
C8	1.208	-0.697	-0.789
H9	0.890	1.906	1.192
H10	-0.890	1.906	1.192
H11	1.206	-1.724	1.192
H12	2.096	-0.182	1.192
H13	-2.096	-0.182	1.192
H14	-1.206	-1.724	1.192
H15	-0.890	1.906	-1.192
H16	0.890	1.906	-1.192
H17	-1.206	-1.724	-1.192
H18	-2.096	-0.182	-1.192
H19	2.096	-0.182	-1.192
H20	1.206	-1.724	-1.192

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.6018	1.4858	1.4858	1.4858	2.5130	2.5130	2.5130	2.1064	2.1064	2.1064	2.1064	2.1064	2.1064	3.2621	3.2621	3.2621	3.2621	3.2621	3.2621
N2	2.6018		2.5130	2.5130	2.5130	1.4858	1.4858	1.4858	3.2621	3.2621	3.2621	3.2621	3.2621	3.2621	2.1064	2.1064	2.1064	2.1064	2.1064	2.1064
C3	1.4858	2.5130		2.4162	2.4162	1.5787	2.8862	2.8862	1.1026	1.1026	3.3679	2.6537	2.6537	3.3679	2.2317	2.2317	3.8868	3.2874	3.2874	3.8868
C4	1.4858	2.5130	2.4162		2.4162	2.8862	2.8862	1.5787	2.6537	3.3679	1.1026	1.1026	3.3679	2.6537	3.8868	3.2874	3.2874	3.8868	2.2317	2.2317
C5	1.4858	2.5130	2.4162	2.4162		2.8862	1.5787	2.8862	3.3679	2.6537	2.6537	3.3679	1.1026	1.1026	3.2874	3.8868	2.2317	2.2317	3.8868	3.2874
C6	2.5130	1.4858	1.5787	2.8862	2.8862		2.4162	2.4162	2.2317	2.2317	3.8868	3.2874	3.2874	3.8868	1.1026	1.1026	3.3679	2.6537	2.6537	3.3679
C7	2.5130	1.4858	2.8862	2.8862	1.5787	2.4162		2.4162	3.8868	3.2874	3.2874	3.8868	2.2317	2.2317	2.6537	3.3679	1.1026	1.1026	3.3679	2.6537
C8	2.5130	1.4858	2.8862	1.5787	2.8862	2.4162	2.4162		3.2874	3.8868	2.2317	2.2317	3.8868	3.2874	3.3679	2.6537	2.6537	3.3679	1.1026	1.1026
H9	2.1064	3.2621	1.1026	2.6537	3.3679	2.2317	3.8868	3.2874		1.7799	3.6435	2.4114	3.6435	4.1913	2.9758	2.3848	4.8223	4.3546	3.3915	4.3546
H10	2.1064	3.2621	1.1026	3.3679	2.6537	2.2317	3.2874	3.8868	1.7799		4.1913	3.6435	2.4114	3.6435	2.3848	2.9758	4.3546	3.3915	4.3546	4.8223
H11	2.1064	3.2621	3.3679	1.1026	2.6537	3.8868	3.2874	2.2317	3.6435	4.1913		1.7799	3.6435	2.4114	4.8223	4.3546	3.3915	4.3546	2.9758	2.3848
H12	2.1064	3.2621	2.6537	1.1026	3.3679	3.2874	3.8868	2.2317	2.4114	3.6435	1.7799		4.1913	3.6435	4.3546	3.3915	4.3546	4.8223	2.3848	2.9758
H13	2.1064	3.2621	2.6537	3.3679	1.1026	3.2874	2.2317	3.8868	3.6435	2.4114	3.6435	4.1913		1.7799	3.3915	4.3546	2.9758	2.3848	4.8223	4.3546
H14	2.1064	3.2621	3.3679	2.6537	1.1026	3.8868	2.2317	3.2874	4.1913	3.6435	2.4114	3.6435	1.7799		4.3546	4.8223	2.3848	2.9758	4.3546	3.3915
H15	3.2621	2.1064	2.2317	3.8868	3.2874	1.1026	2.6537	3.3679	2.9758	2.3848	4.8223	4.3546	3.3915	4.3546		1.7799	3.6435	2.4114	3.6435	4.1913
H16	3.2621	2.1064	2.2317	3.2874	3.8868	1.1026	3.3679	2.6537	2.3848	2.9758	4.3546	3.3915	4.3546	4.8223	1.7799		4.1913	3.6435	2.4114	3.6435
H17	3.2621	2.1064	3.8868	3.2874	2.2317	3.3679	1.1026	2.6537	4.8223	4.3546	3.3915	4.3546	2.9758	2.3848	3.6435	4.1913		1.7799	3.6435	2.4114
H18	3.2621	2.1064	3.2874	3.8868	2.2317	2.6537	1.1026	3.3679	4.3546	3.3915	4.3546	4.8223	2.3848	2.9758	2.4114	3.6435	1.7799		4.1913	3.6435
H19	3.2621	2.1064	3.2874	2.2317	3.8868	2.6537	3.3679	1.1026	3.3915	4.3546	2.9758	2.3848	4.8223	4.3546	3.6435	2.4114	3.6435	4.1913		1.7799
H20	3.2621	2.1064	3.8868	2.2317	3.2874	3.3679	2.6537	1.1026	4.3546	4.8223	2.3848	2.9758	4.3546	3.3915	4.1913	3.6435	2.4114	3.6435	1.7799

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.138	N1	C3	H9	108.020
N1	C3	H10	108.020	N1	C4	C8	110.138
N1	C4	H11	108.020	N1	C4	H12	108.020
N1	C5	C7	110.138	N1	C5	H13	108.020
N1	C5	H14	108.020	N2	C6	C3	110.138
N2	C6	H15	108.020	N2	C6	H16	108.020
N2	C7	C5	110.138	N2	C7	H17	108.020
N2	C7	H18	108.020	N2	C8	C4	110.138
N2	C8	H19	108.020	N2	C8	H20	108.020
C3	N1	C4	108.797	C3	N1	C5	108.797
C3	C6	H15	111.441	C3	C6	H16	111.441
C4	N1	C5	108.797	C4	C8	H19	111.441
C4	C8	H20	111.441	C5	C6	H15	101.428
C5	C6	H16	150.909	C6	N2	C7	108.797
C6	N2	C8	108.797	C6	C3	H9	111.441
C6	C3	H10	111.441	C7	N2	C8	108.797
C7	C5	H13	111.441	C7	C5	H14	111.441
C8	C4	H11	111.441	C8	C4	H12	111.441
H9	C3	H10	107.641	H11	C4	H12	107.641
H13	C5	H14	107.641	H15	C6	H16	107.641
H17	C7	H18	107.641	H19	C8	H20	107.641

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	N	0.009
2	N	0.009
3	C	-0.163
4	C	-0.163
5	C	-0.163
6	C	-0.163
7	C	-0.163
8	C	-0.163
9	H	0.080
10	H	0.080
11	H	0.080
12	H	0.080
13	H	0.080
14	H	0.080
15	H	0.080
16	H	0.080
17	H	0.080
18	H	0.080
19	H	0.080
20	H	0.080

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	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.384	0.000	0.000
y	0.000	-47.384	0.000
z	0.000	0.000	-56.775

Traceless
	x	y	z
x	4.695	0.000	0.000
y	0.000	4.695	0.000
z	0.000	0.000	-9.391

Polar
3z²-r²	-18.782
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	11.733	0.000	0.000
y	0.000	11.733	0.000
z	0.000	0.000	10.208

<r²> (average value of r²) Å²

<r²>	217.890
(<r²>)^1/2	14.761

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: BLYP/6-31G(2df,p)

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 C6H12N2 (Triethylenediamine)

using model chemistry: BLYP/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)