CCCBDB calculation results Page

using model chemistry: M06-2X/aug-cc-pVTZ

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/aug-cc-pVTZ

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at M06-2X/aug-cc-pVTZ

	hartrees
Energy at 0K	-345.302664
Energy at 298.15K
HF Energy	-345.302664
Nuclear repulsion energy	426.570012

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/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at M06-2X/aug-cc-pVTZ

A	B	C
0.08954	0.08434	0.08434

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

Geometric Data calculated at M06-2X/aug-cc-pVTZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.279
N2	0.000	0.000	-1.279
C3	0.054	1.374	0.776
C4	1.163	-0.733	0.776
C5	-1.217	-0.640	0.776
C6	-0.054	1.374	-0.776
C7	-1.163	-0.733	-0.776
C8	1.217	-0.640	-0.776
H9	0.995	1.816	1.107
H10	-0.758	1.942	1.232
H11	1.075	-1.769	1.107
H12	2.061	-0.315	1.232
H13	-2.070	-0.047	1.107
H14	-1.303	-1.627	1.232
H15	-0.995	1.816	-1.107
H16	0.758	1.942	-1.232
H17	-1.075	-1.769	-1.107
H18	-2.061	-0.315	-1.232
H19	2.070	-0.047	-1.107
H20	1.303	-1.627	-1.232

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		2.5584	1.4640	1.4640	1.4640	2.4723	2.4723	2.4723	2.0773	2.0852	2.0773	2.0852	2.0773	2.0852	3.1594	3.2638	3.1594	3.2638	3.1594	3.2638
N2	2.5584		2.4723	2.4723	2.4723	1.4640	1.4640	1.4640	3.1594	3.2638	3.1594	3.2638	3.1594	3.2638	2.0773	2.0852	2.0773	2.0852	2.0773	2.0852
C3	1.4640	2.4723		2.3811	2.3811	1.5551	2.8855	2.7955	1.0911	1.0908	3.3212	2.6623	2.5761	3.3249	2.2001	2.2022	3.8337	3.3695	3.1027	3.8206
C4	1.4640	2.4723	2.3811		2.3811	2.8855	2.7955	1.5551	2.5761	3.3249	1.0911	1.0908	3.3212	2.6623	3.8337	3.3695	3.1027	3.8206	2.2001	2.2022
C5	1.4640	2.4723	2.3811	2.3811		2.7955	1.5551	2.8855	3.3212	2.6623	2.5761	3.3249	1.0911	1.0908	3.1027	3.8206	2.2001	2.2022	3.8337	3.3695
C6	2.4723	1.4640	1.5551	2.8855	2.7955		2.3811	2.3811	2.2001	2.2022	3.8337	3.3695	3.1027	3.8206	1.0911	1.0908	3.3212	2.6623	2.5761	3.3249
C7	2.4723	1.4640	2.8855	2.7955	1.5551	2.3811		2.3811	3.8337	3.3695	3.1027	3.8206	2.2001	2.2022	2.5761	3.3249	1.0911	1.0908	3.3212	2.6623
C8	2.4723	1.4640	2.7955	1.5551	2.8855	2.3811	2.3811		3.1027	3.8206	2.2001	2.2022	3.8337	3.3695	3.3212	2.6623	2.5761	3.3249	1.0911	1.0908
H9	2.0773	3.1594	1.0911	2.5761	3.3212	2.2001	3.8337	3.1027		1.7612	3.5857	2.3858	3.5857	4.1411	2.9769	2.3549	4.6947	4.3986	3.0870	4.1740
H10	2.0852	3.2638	1.0908	3.3249	2.6623	2.2022	3.3695	3.8206	1.7612		4.1411	3.6108	2.3858	3.6108	2.3549	2.8928	4.3986	3.5867	4.1740	4.8020
H11	2.0773	3.1594	3.3212	1.0911	2.5761	3.8337	3.1027	2.2001	3.5857	4.1411		1.7612	3.5857	2.3858	4.6947	4.3986	3.0870	4.1740	2.9769	2.3549
H12	2.0852	3.2638	2.6623	1.0908	3.3249	3.3695	3.8206	2.2022	2.3858	3.6108	1.7612		4.1411	3.6108	4.3986	3.5867	4.1740	4.8020	2.3549	2.8928
H13	2.0773	3.1594	2.5761	3.3212	1.0911	3.1027	2.2001	3.8337	3.5857	2.3858	3.5857	4.1411		1.7612	3.0870	4.1740	2.9769	2.3549	4.6947	4.3986
H14	2.0852	3.2638	3.3249	2.6623	1.0908	3.8206	2.2022	3.3695	4.1411	3.6108	2.3858	3.6108	1.7612		4.1740	4.8020	2.3549	2.8928	4.3986	3.5867
H15	3.1594	2.0773	2.2001	3.8337	3.1027	1.0911	2.5761	3.3212	2.9769	2.3549	4.6947	4.3986	3.0870	4.1740		1.7612	3.5857	2.3858	3.5857	4.1411
H16	3.2638	2.0852	2.2022	3.3695	3.8206	1.0908	3.3249	2.6623	2.3549	2.8928	4.3986	3.5867	4.1740	4.8020	1.7612		4.1411	3.6108	2.3858	3.6108
H17	3.1594	2.0773	3.8337	3.1027	2.2001	3.3212	1.0911	2.5761	4.6947	4.3986	3.0870	4.1740	2.9769	2.3549	3.5857	4.1411		1.7612	3.5857	2.3858
H18	3.2638	2.0852	3.3695	3.8206	2.2022	2.6623	1.0908	3.3249	4.3986	3.5867	4.1740	4.8020	2.3549	2.8928	2.3858	3.6108	1.7612		4.1411	3.6108
H19	3.1594	2.0773	3.1027	2.2001	3.8337	2.5761	3.3212	1.0911	3.0870	4.1740	2.9769	2.3549	4.6947	4.3986	3.5857	2.3858	3.5857	4.1411		1.7612
H20	3.2638	2.0852	3.8206	2.2022	3.3695	3.3249	2.6623	1.0908	4.1740	4.8020	2.3549	2.8928	4.3986	3.5867	4.1411	3.6108	2.3858	3.6108	1.7612

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.912	N1	C3	H9	107.889
N1	C3	H10	108.527	N1	C4	C8	109.912
N1	C4	H11	107.889	N1	C4	H12	108.527
N1	C5	C7	109.912	N1	C5	H13	107.889
N1	C5	H14	108.527	N2	C6	C3	109.912
N2	C6	H15	107.889	N2	C6	H16	108.527
N2	C7	C5	109.912	N2	C7	H17	107.889
N2	C7	H18	108.527	N2	C8	C4	109.912
N2	C8	H19	107.889	N2	C8	H20	108.527
C3	N1	C4	108.817	C3	N1	C5	108.817
C3	C6	H15	111.280	C3	C6	H16	111.469
C4	N1	C5	108.817	C4	C8	H19	111.280
C4	C8	H20	111.469	C5	C6	H15	95.851
C5	C6	H16	156.500	C6	N2	C7	108.817
C6	N2	C8	108.817	C6	C3	H9	111.280
C6	C3	H10	111.469	C7	N2	C8	108.817
C7	C5	H13	111.280	C7	C5	H14	111.469
C8	C4	H11	111.280	C8	C4	H12	111.469
H9	C3	H10	107.640	H11	C4	H12	107.640
H13	C5	H14	107.640	H15	C6	H16	107.640
H17	C7	H18	107.640	H19	C8	H20	107.640

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.214
2	N	-0.214
3	C	-0.514
4	C	-0.514
5	C	-0.514
6	C	-0.514
7	C	-0.514
8	C	-0.514
9	H	0.175
10	H	0.409
11	H	0.175
12	H	0.409
13	H	0.175
14	H	0.409
15	H	0.175
16	H	0.409
17	H	0.175
18	H	0.409
19	H	0.175
20	H	0.409

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	-47.265	0.000	0.000
y	0.000	-47.265	0.000
z	0.000	0.000	-58.445

Traceless
	x	y	z
x	5.590	0.000	0.000
y	0.000	5.590	0.000
z	0.000	0.000	-11.180

Polar
3z²-r²	-22.359
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	12.260	0.000	0.005
y	0.000	12.250	0.000
z	0.005	0.000	11.596

<r²> (average value of r²) Å²

<r²>	212.709
(<r²>)^1/2	14.585

	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/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)