CCCBDB calculation results Page

using model chemistry: M06-2X/3-21G

States and conformations

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

State

Conformation

minimum conformation

conformer description

state description

yes

¹A₁

Conformer 1 (D3H)

Jump to S1C2

Vibrational Frequencies calculated at M06-2X/3-21G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at M06-2X/3-21G

	hartrees
Energy at 0K	-343.293333
Energy at 298.15K
HF Energy	-343.293333
Nuclear repulsion energy	420.743593

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 M06-2X/3-21G

Rotational Constants (cm^-1) from geometry optimized at M06-2X/3-21G

A	B	C
0.08647	0.08208	0.08208

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

Geometric Data calculated at M06-2X/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.289
N2	0.000	0.000	-1.289
C3	-0.019	1.403	0.785
C4	1.224	-0.684	0.785
C5	-1.205	-0.718	0.785
C6	0.019	1.403	-0.785
C7	-1.224	-0.684	-0.785
C8	1.205	-0.718	-0.785
H9	0.845	1.924	1.207
H10	-0.931	1.878	1.161
H11	1.243	-1.694	1.207
H12	2.092	-0.133	1.161
H13	-2.089	-0.230	1.207
H14	-1.161	-1.745	1.161
H15	-0.845	1.924	-1.207
H16	0.931	1.878	-1.161
H17	-1.243	-1.694	-1.207
H18	-2.092	-0.133	-1.161
H19	2.089	-0.230	-1.207
H20	1.161	-1.745	-1.161

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		2.5781	1.4905	1.4905	1.4905	2.5042	2.5042	2.5042	2.1029	2.0998	2.1029	2.0998	2.1029	2.0998	3.2630	3.2245	3.2630	3.2245	3.2630	3.2245
N2	2.5781		2.5042	2.5042	2.5042	1.4905	1.4905	1.4905	3.2630	3.2245	3.2630	3.2245	3.2630	3.2245	2.1029	2.0998	2.1029	2.0998	2.1029	2.0998
C3	1.4905	2.5042		2.4297	2.4297	1.5711	2.8767	2.9094	1.0943	1.0945	3.3707	2.6374	2.6692	3.3694	2.2190	2.2178	3.8804	3.2313	3.3286	3.8847
C4	1.4905	2.5042	2.4297		2.4297	2.8767	2.9094	1.5711	2.6692	3.3694	1.0943	1.0945	3.3707	2.6374	3.8804	3.2313	3.3286	3.8847	2.2190	2.2178
C5	1.4905	2.5042	2.4297	2.4297		2.9094	1.5711	2.8767	3.3707	2.6374	2.6692	3.3694	1.0943	1.0945	3.3286	3.8847	2.2190	2.2178	3.8804	3.2313
C6	2.5042	1.4905	1.5711	2.8767	2.9094		2.4297	2.4297	2.2190	2.2178	3.8804	3.2313	3.3286	3.8847	1.0943	1.0945	3.3707	2.6374	2.6692	3.3694
C7	2.5042	1.4905	2.8767	2.9094	1.5711	2.4297		2.4297	3.8804	3.2313	3.3286	3.8847	2.2190	2.2178	2.6692	3.3694	1.0943	1.0945	3.3707	2.6374
C8	2.5042	1.4905	2.9094	1.5711	2.8767	2.4297	2.4297		3.3286	3.8847	2.2190	2.2178	3.8804	3.2313	3.3707	2.6374	2.6692	3.3694	1.0943	1.0945
H9	2.1029	3.2630	1.0943	2.6692	3.3707	2.2190	3.8804	3.3286		1.7775	3.6395	2.4051	3.6395	4.1818	2.9476	2.3706	4.8250	4.2971	3.4661	4.3784
H10	2.0998	3.2245	1.0945	3.3694	2.6374	2.2178	3.2313	3.8847	1.7775		4.1818	3.6302	2.4051	3.6302	2.3706	2.9768	4.2971	3.2840	4.3784	4.7850
H11	2.1029	3.2630	3.3707	1.0943	2.6692	3.8804	3.3286	2.2190	3.6395	4.1818		1.7775	3.6395	2.4051	4.8250	4.2971	3.4661	4.3784	2.9476	2.3706
H12	2.0998	3.2245	2.6374	1.0945	3.3694	3.2313	3.8847	2.2178	2.4051	3.6302	1.7775		4.1818	3.6302	4.2971	3.2840	4.3784	4.7850	2.3706	2.9768
H13	2.1029	3.2630	2.6692	3.3707	1.0943	3.3286	2.2190	3.8804	3.6395	2.4051	3.6395	4.1818		1.7775	3.4661	4.3784	2.9476	2.3706	4.8250	4.2971
H14	2.0998	3.2245	3.3694	2.6374	1.0945	3.8847	2.2178	3.2313	4.1818	3.6302	2.4051	3.6302	1.7775		4.3784	4.7850	2.3706	2.9768	4.2971	3.2840
H15	3.2630	2.1029	2.2190	3.8804	3.3286	1.0943	2.6692	3.3707	2.9476	2.3706	4.8250	4.2971	3.4661	4.3784		1.7775	3.6395	2.4051	3.6395	4.1818
H16	3.2245	2.0998	2.2178	3.2313	3.8847	1.0945	3.3694	2.6374	2.3706	2.9768	4.2971	3.2840	4.3784	4.7850	1.7775		4.1818	3.6302	2.4051	3.6302
H17	3.2630	2.1029	3.8804	3.3286	2.2190	3.3707	1.0943	2.6692	4.8250	4.2971	3.4661	4.3784	2.9476	2.3706	3.6395	4.1818		1.7775	3.6395	2.4051
H18	3.2245	2.0998	3.2313	3.8847	2.2178	2.6374	1.0945	3.3694	4.2971	3.2840	4.3784	4.7850	2.3706	2.9768	2.4051	3.6302	1.7775		4.1818	3.6302
H19	3.2630	2.1029	3.3286	2.2190	3.8804	2.6692	3.3707	1.0943	3.4661	4.3784	2.9476	2.3706	4.8250	4.2971	3.6395	2.4051	3.6395	4.1818		1.7775
H20	3.2245	2.0998	3.8847	2.2178	3.2313	3.3694	2.6374	1.0945	4.3784	4.7850	2.3706	2.9768	4.2971	3.2840	4.1818	3.6302	2.4051	3.6302	1.7775

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.726	N1	C3	H9	107.909
N1	C3	H10	107.655	N1	C4	C8	109.726
N1	C4	H11	107.909	N1	C4	H12	107.655
N1	C5	C7	109.726	N1	C5	H13	107.909
N1	C5	H14	107.655	N2	C6	C3	109.726
N2	C6	H15	107.909	N2	C6	H16	107.655
N2	C7	C5	109.726	N2	C7	H17	107.909
N2	C7	H18	107.655	N2	C8	C4	109.726
N2	C8	H19	107.909	N2	C8	H20	107.655
C3	N1	C4	109.189	C3	N1	C5	109.189
C3	C6	H15	111.463	C3	C6	H16	111.351
C4	N1	C5	109.189	C4	C8	H19	111.463
C4	C8	H20	111.351	C5	C6	H15	102.866
C5	C6	H16	148.476	C6	N2	C7	109.189
C6	N2	C8	109.189	C6	C3	H9	111.463
C6	C3	H10	111.351	C7	N2	C8	109.189
C7	C5	H13	111.463	C7	C5	H14	111.351
C8	C4	H11	111.463	C8	C4	H12	111.351
H9	C3	H10	108.600	H11	C4	H12	108.600
H13	C5	H14	108.600	H15	C6	H16	108.600
H17	C7	H18	108.600	H19	C8	H20	108.600

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.484
2	N	-0.484
3	C	-0.257
4	C	-0.257
5	C	-0.257
6	C	-0.257
7	C	-0.257
8	C	-0.257
9	H	0.210
10	H	0.209
11	H	0.210
12	H	0.209
13	H	0.210
14	H	0.209
15	H	0.210
16	H	0.209
17	H	0.210
18	H	0.209
19	H	0.210
20	H	0.209

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	-46.309	0.000	0.000
y	0.000	-46.309	0.000
z	0.000	0.000	-58.979

Traceless
	x	y	z
x	6.335	0.000	0.000
y	0.000	6.335	0.000
z	0.000	0.000	-12.670

Polar
3z²-r²	-25.341
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	10.244	0.000	-0.001
y	0.000	10.239	0.000
z	-0.001	0.000	8.549

<r²> (average value of r²) Å²

<r²>	217.557
(<r²>)^1/2	14.750

	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: M06-2X/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)