CCCBDB calculation results Page

using model chemistry: M06-2X/6-311G*

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at M06-2X/6-311G*

	hartrees
Energy at 0K	-345.253447
Energy at 298.15K
HF Energy	-345.253447
Nuclear repulsion energy	425.765759

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/6-311G*

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-311G*

A	B	C
0.08934	0.08398	0.08398

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

Geometric Data calculated at M06-2X/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.284
N2	0.000	0.000	-1.284
C3	0.057	1.375	0.777
C4	1.162	-0.737	0.777
C5	-1.219	-0.638	0.777
C6	-0.057	1.375	-0.777
C7	-1.162	-0.737	-0.777
C8	1.219	-0.638	-0.777
H9	1.002	1.815	1.108
H10	-0.750	1.949	1.240
H11	1.071	-1.775	1.108
H12	2.063	-0.325	1.240
H13	-2.073	-0.040	1.108
H14	-1.312	-1.624	1.240
H15	-1.002	1.815	-1.108
H16	0.750	1.949	-1.240
H17	-1.071	-1.775	-1.108
H18	-2.063	-0.325	-1.240
H19	2.073	-0.040	-1.108
H20	1.312	-1.624	-1.240

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		2.5685	1.4666	1.4666	1.4666	2.4784	2.4784	2.4784	2.0806	2.0884	2.0806	2.0884	2.0806	2.0884	3.1657	3.2762	3.1657	3.2762	3.1657	3.2762
N2	2.5685		2.4784	2.4784	2.4784	1.4666	1.4666	1.4666	3.1657	3.2762	3.1657	3.2762	3.1657	3.2762	2.0806	2.0884	2.0806	2.0884	2.0806	2.0884
C3	1.4666	2.4784		2.3835	2.3835	1.5582	2.8914	2.7962	1.0936	1.0933	3.3257	2.6694	2.5783	3.3291	2.2064	2.2091	3.8404	3.3839	3.1017	3.8262
C4	1.4666	2.4784	2.3835		2.3835	2.8914	2.7962	1.5582	2.5783	3.3291	1.0936	1.0933	3.3257	2.6694	3.8404	3.3839	3.1017	3.8262	2.2064	2.2091
C5	1.4666	2.4784	2.3835	2.3835		2.7962	1.5582	2.8914	3.3257	2.6694	2.5783	3.3291	1.0936	1.0933	3.1017	3.8262	2.2064	2.2091	3.8404	3.3839
C6	2.4784	1.4666	1.5582	2.8914	2.7962		2.3835	2.3835	2.2064	2.2091	3.8404	3.3839	3.1017	3.8262	1.0936	1.0933	3.3257	2.6694	2.5783	3.3291
C7	2.4784	1.4666	2.8914	2.7962	1.5582	2.3835		2.3835	3.8404	3.3839	3.1017	3.8262	2.2064	2.2091	2.5783	3.3291	1.0936	1.0933	3.3257	2.6694
C8	2.4784	1.4666	2.7962	1.5582	2.8914	2.3835	2.3835		3.1017	3.8262	2.2064	2.2091	3.8404	3.3839	3.3257	2.6694	2.5783	3.3291	1.0936	1.0933
H9	2.0806	3.1657	1.0936	2.5783	3.3257	2.2064	3.8404	3.1017		1.7618	3.5908	2.3920	3.5908	4.1472	2.9875	2.3659	4.7009	4.4140	3.0827	4.1762
H10	2.0884	3.2762	1.0933	3.3291	2.6694	2.2091	3.3839	3.8262	1.7618		4.1472	3.6164	2.3920	3.6164	2.3659	2.8994	4.4140	3.6117	4.1762	4.8137
H11	2.0806	3.1657	3.3257	1.0936	2.5783	3.8404	3.1017	2.2064	3.5908	4.1472		1.7618	3.5908	2.3920	4.7009	4.4140	3.0827	4.1762	2.9875	2.3659
H12	2.0884	3.2762	2.6694	1.0933	3.3291	3.3839	3.8262	2.2091	2.3920	3.6164	1.7618		4.1472	3.6164	4.4140	3.6117	4.1762	4.8137	2.3659	2.8994
H13	2.0806	3.1657	2.5783	3.3257	1.0936	3.1017	2.2064	3.8404	3.5908	2.3920	3.5908	4.1472		1.7618	3.0827	4.1762	2.9875	2.3659	4.7009	4.4140
H14	2.0884	3.2762	3.3291	2.6694	1.0933	3.8262	2.2091	3.3839	4.1472	3.6164	2.3920	3.6164	1.7618		4.1762	4.8137	2.3659	2.8994	4.4140	3.6117
H15	3.1657	2.0806	2.2064	3.8404	3.1017	1.0936	2.5783	3.3257	2.9875	2.3659	4.7009	4.4140	3.0827	4.1762		1.7618	3.5908	2.3920	3.5908	4.1472
H16	3.2762	2.0884	2.2091	3.3839	3.8262	1.0933	3.3291	2.6694	2.3659	2.8994	4.4140	3.6117	4.1762	4.8137	1.7618		4.1472	3.6164	2.3920	3.6164
H17	3.1657	2.0806	3.8404	3.1017	2.2064	3.3257	1.0936	2.5783	4.7009	4.4140	3.0827	4.1762	2.9875	2.3659	3.5908	4.1472		1.7618	3.5908	2.3920
H18	3.2762	2.0884	3.3839	3.8262	2.2091	2.6694	1.0933	3.3291	4.4140	3.6117	4.1762	4.8137	2.3659	2.8994	2.3920	3.6164	1.7618		4.1472	3.6164
H19	3.1657	2.0806	3.1017	2.2064	3.8404	2.5783	3.3257	1.0936	3.0827	4.1762	2.9875	2.3659	4.7009	4.4140	3.5908	2.3920	3.5908	4.1472		1.7618
H20	3.2762	2.0884	3.8262	2.2091	3.3839	3.3291	2.6694	1.0933	4.1762	4.8137	2.3659	2.8994	4.4140	3.6117	4.1472	3.6164	2.3920	3.6164	1.7618

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.004	N1	C3	H9	107.830
N1	C3	H10	108.458	N1	C4	C8	110.004
N1	C4	H11	107.830	N1	C4	H12	108.458
N1	C5	C7	110.004	N1	C5	H13	107.830
N1	C5	H14	108.458	N2	C6	C3	110.004
N2	C6	H15	107.830	N2	C6	H16	108.458
N2	C7	C5	110.004	N2	C7	H17	107.830
N2	C7	H18	108.458	N2	C8	C4	110.004
N2	C8	H19	107.830	N2	C8	H20	108.458
C3	N1	C4	108.699	C3	N1	C5	108.699
C3	C6	H15	111.416	C3	C6	H16	111.647
C4	N1	C5	108.699	C4	C8	H19	111.416
C4	C8	H20	111.647	C5	C6	H15	95.689
C5	C6	H16	156.956	C6	N2	C7	108.699
C6	N2	C8	108.699	C6	C3	H9	111.416
C6	C3	H10	111.647	C7	N2	C8	108.699
C7	C5	H13	111.416	C7	C5	H14	111.647
C8	C4	H11	111.416	C8	C4	H12	111.647
H9	C3	H10	107.344	H11	C4	H12	107.344
H13	C5	H14	107.344	H15	C6	H16	107.344
H17	C7	H18	107.344	H19	C8	H20	107.344

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.256
2	N	-0.256
3	C	-0.395
4	C	-0.395
5	C	-0.395
6	C	-0.395
7	C	-0.395
8	C	-0.395
9	H	0.237
10	H	0.243
11	H	0.237
12	H	0.243
13	H	0.237
14	H	0.243
15	H	0.237
16	H	0.243
17	H	0.237
18	H	0.243
19	H	0.237
20	H	0.243

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	-47.088	0.000	0.000
y	0.000	-47.088	0.000
z	0.000	0.000	-58.481

Traceless
	x	y	z
x	5.696	0.000	0.000
y	0.000	5.696	0.000
z	0.000	0.000	-11.393

Polar
3z²-r²	-22.785
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	11.251	0.000	0.005
y	0.000	11.239	0.000
z	0.005	0.000	9.900

<r²> (average value of r²) Å²

<r²>	213.326
(<r²>)^1/2	14.606

	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/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)