CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at B2PLYP/3-21G*

	hartrees
Energy at 0K	-342.917581
Energy at 298.15K	-342.934603
HF Energy	-342.663692
Nuclear repulsion energy	419.171305

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 B2PLYP/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	3118	0.00
2	A₁	3092	3092	0.00
3	A₁	1561	1561	0.00
4	A₁	1367	1367	0.00
5	A₁	1313	1313	0.00
6	A₁	1024	1024	0.00
7	A₁	928	928	0.00
8	A₁	779	779	0.00
9	A₁	583	583	0.00
10	A₁	97	97	0.00
11	A₂	3141	3141	0.00
12	A₂	3077	3077	103.46
13	A₂	1553	1553	5.60
14	A₂	1410	1410	0.01
15	A₂	1232	1232	0.00
16	A₂	990	990	21.95
17	A₂	818	818	0.00
18	A₂	693	693	62.18
19	E	3149	3149	66.06
19	E	3149	3149	66.10
20	E	3122	3122	0.01
20	E	3122	3122	0.01
21	E	3085	3085	79.98
21	E	3085	3085	79.92
22	E	3075	3075	0.00
22	E	3075	3075	0.00
23	E	1553	1553	11.69
23	E	1553	1553	11.68
24	E	1543	1543	0.00
24	E	1543	1543	0.00
25	E	1378	1378	0.00
25	E	1378	1378	0.00
26	E	1375	1375	3.76
26	E	1375	1375	3.76
27	E	1365	1365	0.00
27	E	1365	1365	0.00
28	E	1351	1351	2.38
28	E	1351	1351	2.38
29	E	1214	1214	0.00
29	E	1214	1214	0.00
30	E	1051	1051	25.68
30	E	1051	1051	25.67
31	E	1019	1019	0.00
31	E	1019	1019	0.00
32	E	878	878	2.38
32	E	878	878	2.38
33	E	841	841	8.07
33	E	841	841	8.07
34	E	579	579	0.00
34	E	579	579	0.00
35	E	415	415	0.07
35	E	415	415	0.07
36	E	324	324	0.00
36	E	324	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40702.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40702.0 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 B2PLYP/3-21G*

A	B	C
0.08590	0.08136	0.08136

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

Geometric Data calculated at B2PLYP/3-21G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.303
N2	0.000	0.000	-1.303
C3	-0.002	1.408	0.786
C4	1.221	-0.702	0.786
C5	-1.218	-0.706	0.786
C6	0.002	1.408	-0.786
C7	-1.221	-0.702	-0.786
C8	1.218	-0.706	-0.786
H9	0.883	1.908	1.188
H10	-0.894	1.902	1.182
H11	1.211	-1.719	1.188
H12	2.095	-0.177	1.182
H13	-2.094	-0.189	1.188
H14	-1.201	-1.726	1.182
H15	-0.883	1.908	-1.188
H16	0.894	1.902	-1.182
H17	-1.211	-1.719	-1.188
H18	-2.095	-0.177	-1.182
H19	2.094	-0.189	-1.188
H20	1.201	-1.726	-1.182

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		2.6069	1.5002	1.5002	1.5002	2.5200	2.5200	2.5200	2.1061	2.1056	2.1061	2.1056	2.1061	2.1056	3.2600	3.2551	3.2600	3.2551	3.2600	3.2551
N2	2.6069		2.5200	2.5200	2.5200	1.5002	1.5002	1.5002	3.2600	3.2551	3.2600	3.2551	3.2600	3.2551	2.1061	2.1056	2.1061	2.1056	2.1061	2.1056
C3	1.5002	2.5200		2.4392	2.4392	1.5726	2.9001	2.9042	1.0935	1.0935	3.3785	2.6584	2.6626	3.3782	2.2186	2.2185	3.8907	3.2808	3.2931	3.8912
C4	1.5002	2.5200	2.4392		2.4392	2.9001	2.9042	1.5726	2.6626	3.3782	1.0935	1.0935	3.3785	2.6584	3.8907	3.2808	3.2931	3.8912	2.2186	2.2185
C5	1.5002	2.5200	2.4392	2.4392		2.9042	1.5726	2.9001	3.3785	2.6584	2.6626	3.3782	1.0935	1.0935	3.2931	3.8912	2.2186	2.2185	3.8907	3.2808
C6	2.5200	1.5002	1.5726	2.9001	2.9042		2.4392	2.4392	2.2186	2.2185	3.8907	3.2808	3.2931	3.8912	1.0935	1.0935	3.3785	2.6584	2.6626	3.3782
C7	2.5200	1.5002	2.9001	2.9042	1.5726	2.4392		2.4392	3.8907	3.2808	3.2931	3.8912	2.2186	2.2185	2.6626	3.3782	1.0935	1.0935	3.3785	2.6584
C8	2.5200	1.5002	2.9042	1.5726	2.9001	2.4392	2.4392		3.2931	3.8912	2.2186	2.2185	3.8907	3.2808	3.3785	2.6584	2.6626	3.3782	1.0935	1.0935
H9	2.1061	3.2600	1.0935	2.6626	3.3785	2.2186	3.8907	3.2931		1.7774	3.6424	2.4117	3.6424	4.1891	2.9601	2.3694	4.8153	4.3395	3.3923	4.3498
H10	2.1056	3.2551	1.0935	3.3782	2.6584	2.2185	3.2808	3.8912	1.7774		4.1891	3.6409	2.4117	3.6409	2.3694	2.9639	4.3395	3.3693	4.3498	4.8101
H11	2.1061	3.2600	3.3785	1.0935	2.6626	3.8907	3.2931	2.2186	3.6424	4.1891		1.7774	3.6424	2.4117	4.8153	4.3395	3.3923	4.3498	2.9601	2.3694
H12	2.1056	3.2551	2.6584	1.0935	3.3782	3.2808	3.8912	2.2185	2.4117	3.6409	1.7774		4.1891	3.6409	4.3395	3.3693	4.3498	4.8101	2.3694	2.9639
H13	2.1061	3.2600	2.6626	3.3785	1.0935	3.2931	2.2186	3.8907	3.6424	2.4117	3.6424	4.1891		1.7774	3.3923	4.3498	2.9601	2.3694	4.8153	4.3395
H14	2.1056	3.2551	3.3782	2.6584	1.0935	3.8912	2.2185	3.2808	4.1891	3.6409	2.4117	3.6409	1.7774		4.3498	4.8101	2.3694	2.9639	4.3395	3.3693
H15	3.2600	2.1061	2.2186	3.8907	3.2931	1.0935	2.6626	3.3785	2.9601	2.3694	4.8153	4.3395	3.3923	4.3498		1.7774	3.6424	2.4117	3.6424	4.1891
H16	3.2551	2.1056	2.2185	3.2808	3.8912	1.0935	3.3782	2.6584	2.3694	2.9639	4.3395	3.3693	4.3498	4.8101	1.7774		4.1891	3.6409	2.4117	3.6409
H17	3.2600	2.1061	3.8907	3.2931	2.2186	3.3785	1.0935	2.6626	4.8153	4.3395	3.3923	4.3498	2.9601	2.3694	3.6424	4.1891		1.7774	3.6424	2.4117
H18	3.2551	2.1056	3.2808	3.8912	2.2185	2.6584	1.0935	3.3782	4.3395	3.3693	4.3498	4.8101	2.3694	2.9639	2.4117	3.6409	1.7774		4.1891	3.6409
H19	3.2600	2.1061	3.2931	2.2186	3.8907	2.6626	3.3785	1.0935	3.3923	4.3498	2.9601	2.3694	4.8153	4.3395	3.6424	2.4117	3.6424	4.1891		1.7774
H20	3.2551	2.1056	3.8912	2.2185	3.2808	3.3782	2.6584	1.0935	4.3498	4.8101	2.3694	2.9639	4.3395	3.3693	4.1891	3.6409	2.4117	3.6409	1.7774

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.165	N1	C3	H9	107.554
N1	C3	H10	107.511	N1	C4	C8	110.165
N1	C4	H11	107.554	N1	C4	H12	107.511
N1	C5	C7	110.165	N1	C5	H13	107.554
N1	C5	H14	107.511	N2	C6	C3	110.165
N2	C6	H15	107.554	N2	C6	H16	107.511
N2	C7	C5	110.165	N2	C7	H17	107.554
N2	C7	H18	107.511	N2	C8	C4	110.165
N2	C8	H19	107.554	N2	C8	H20	107.511
C3	N1	C4	108.769	C3	N1	C5	108.769
C3	C6	H15	111.372	C3	C6	H16	111.359
C4	N1	C5	108.769	C4	C8	H19	111.372
C4	C8	H20	111.359	C5	C6	H15	101.025
C5	C6	H16	150.190	C6	N2	C7	108.769
C6	N2	C8	108.769	C6	C3	H9	111.372
C6	C3	H10	111.359	C7	N2	C8	108.769
C7	C5	H13	111.372	C7	C5	H14	111.359
C8	C4	H11	111.372	C8	C4	H12	111.359
H9	C3	H10	108.726	H11	C4	H12	108.726
H13	C5	H14	108.726	H15	C6	H16	108.726
H17	C7	H18	108.726	H19	C8	H20	108.726

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/3-21G* Charges (e)

Number	Element	Mulliken
1	N	-0.455
2	N	-0.455
3	C	-0.247
4	C	-0.247
5	C	-0.247
6	C	-0.247
7	C	-0.247
8	C	-0.247
9	H	0.199
10	H	0.199
11	H	0.199
12	H	0.199
13	H	0.199
14	H	0.199
15	H	0.199
16	H	0.199
17	H	0.199
18	H	0.199
19	H	0.199
20	H	0.199

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	-46.763	0.000	0.000
y	0.000	-46.763	0.000
z	0.000	0.000	-59.072

Traceless
	x	y	z
x	6.155	0.000	0.000
y	0.000	6.155	0.000
z	0.000	0.000	-12.309

Polar
3z²-r²	-24.619
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	10.344	0.000	0.000
y	0.000	10.344	0.000
z	0.000	0.000	8.653

<r²> (average value of r²) Å²

<r²>	219.098
(<r²>)^1/2	14.802

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B2PLYP/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: B2PLYP/3-21G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)