CCCBDB calculation results Page

using model chemistry: M06-2X/TZVP

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/TZVP

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

Geometric Data calculated at M06-2X/TZVP

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at M06-2X/TZVP

	hartrees
Energy at 0K	-345.288240
Energy at 298.15K
HF Energy	-345.288240
Nuclear repulsion energy	426.242949

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/TZVP

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

A	B	C
0.08943	0.08423	0.08423

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

Geometric Data calculated at M06-2X/TZVP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.281
N2	0.000	0.000	-1.281
C3	0.064	1.374	0.775
C4	1.158	-0.742	0.775
C5	-1.222	-0.632	0.775
C6	-0.064	1.374	-0.775
C7	-1.158	-0.742	-0.775
C8	1.222	-0.632	-0.775
H9	1.016	1.804	1.095
H10	-0.733	1.955	1.244
H11	1.054	-1.782	1.095
H12	2.060	-0.342	1.244
H13	-2.070	-0.022	1.095
H14	-1.326	-1.613	1.244
H15	-1.016	1.804	-1.095
H16	0.733	1.955	-1.244
H17	-1.054	-1.782	-1.095
H18	-2.060	-0.342	-1.244
H19	2.070	-0.022	-1.095
H20	1.326	-1.613	-1.244

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		2.5628	1.4657	1.4657	1.4657	2.4744	2.4744	2.4744	2.0784	2.0884	2.0784	2.0884	2.0784	2.0883	3.1519	3.2765	3.1519	3.2765	3.1519	3.2765
N2	2.5628		2.4744	2.4744	2.4744	1.4657	1.4657	1.4657	3.1519	3.2765	3.1519	3.2765	3.1519	3.2765	2.0784	2.0884	2.0784	2.0884	2.0784	2.0883
C3	1.4657	2.4744		2.3825	2.3825	1.5561	2.8944	2.7873	1.0922	1.0919	3.3228	2.6738	2.5701	3.3275	2.2022	2.2050	3.8351	3.3959	3.0780	3.8198
C4	1.4657	2.4744	2.3825		2.3825	2.8944	2.7873	1.5561	2.5701	3.3275	1.0922	1.0919	3.3228	2.6738	3.8351	3.3959	3.0780	3.8198	2.2022	2.2050
C5	1.4657	2.4744	2.3825	2.3825		2.7873	1.5561	2.8944	3.3228	2.6738	2.5701	3.3275	1.0922	1.0919	3.0780	3.8198	2.2022	2.2050	3.8351	3.3959
C6	2.4744	1.4657	1.5561	2.8944	2.7873		2.3825	2.3825	2.2022	2.2050	3.8351	3.3959	3.0780	3.8198	1.0922	1.0919	3.3228	2.6738	2.5701	3.3275
C7	2.4744	1.4657	2.8944	2.7873	1.5561	2.3825		2.3825	3.8351	3.3959	3.0780	3.8198	2.2022	2.2050	2.5701	3.3275	1.0922	1.0919	3.3228	2.6738
C8	2.4744	1.4657	2.7873	1.5561	2.8944	2.3825	2.3825		3.0780	3.8198	2.2022	2.2050	3.8351	3.3959	3.3228	2.6738	2.5701	3.3275	1.0922	1.0919
H9	2.0784	3.1519	1.0922	2.5701	3.3228	2.2022	3.8351	3.0780		1.7618	3.5855	2.3912	3.5855	4.1448	2.9876	2.3608	4.6838	4.4199	3.0406	4.1520
H10	2.0884	3.2765	1.0919	3.3275	2.6738	2.2050	3.3959	3.8198	1.7618		4.1448	3.6165	2.3912	3.6165	2.3608	2.8875	4.4199	3.6364	4.1520	4.8121
H11	2.0784	3.1519	3.3228	1.0922	2.5701	3.8351	3.0780	2.2022	3.5855	4.1448		1.7618	3.5855	2.3912	4.6838	4.4199	3.0406	4.1520	2.9876	2.3608
H12	2.0884	3.2765	2.6738	1.0919	3.3275	3.3959	3.8198	2.2050	2.3912	3.6165	1.7618		4.1448	3.6165	4.4199	3.6364	4.1520	4.8121	2.3608	2.8875
H13	2.0784	3.1519	2.5701	3.3228	1.0922	3.0780	2.2022	3.8351	3.5855	2.3912	3.5855	4.1448		1.7618	3.0406	4.1520	2.9876	2.3608	4.6838	4.4199
H14	2.0883	3.2765	3.3275	2.6738	1.0919	3.8198	2.2050	3.3959	4.1448	3.6165	2.3912	3.6165	1.7618		4.1520	4.8121	2.3608	2.8875	4.4199	3.6364
H15	3.1519	2.0784	2.2022	3.8351	3.0780	1.0922	2.5701	3.3228	2.9876	2.3608	4.6838	4.4199	3.0406	4.1520		1.7618	3.5855	2.3912	3.5855	4.1448
H16	3.2765	2.0884	2.2050	3.3959	3.8198	1.0919	3.3275	2.6738	2.3608	2.8875	4.4199	3.6364	4.1520	4.8121	1.7618		4.1448	3.6165	2.3912	3.6165
H17	3.1519	2.0784	3.8351	3.0780	2.2022	3.3228	1.0922	2.5701	4.6838	4.4199	3.0406	4.1520	2.9876	2.3608	3.5855	4.1448		1.7618	3.5855	2.3912
H18	3.2765	2.0884	3.3959	3.8198	2.2050	2.6738	1.0919	3.3275	4.4199	3.6364	4.1520	4.8121	2.3608	2.8875	2.3912	3.6165	1.7618		4.1448	3.6165
H19	3.1519	2.0784	3.0780	2.2022	3.8351	2.5701	3.3228	1.0922	3.0406	4.1520	2.9876	2.3608	4.6838	4.4199	3.5855	2.3912	3.5855	4.1448		1.7618
H20	3.2765	2.0883	3.8198	2.2050	3.3959	3.3275	2.6738	1.0919	4.1520	4.8121	2.3608	2.8875	4.4199	3.6364	4.1448	3.6165	2.3912	3.6165	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	109.907	N1	C3	H9	107.799
N1	C3	H10	108.598	N1	C4	C8	109.907
N1	C4	H11	107.799	N1	C4	H12	108.598
N1	C5	C7	109.907	N1	C5	H13	107.799
N1	C5	H14	108.598	N2	C6	C3	109.907
N2	C6	H15	107.799	N2	C6	H16	108.598
N2	C7	C5	109.907	N2	C7	H17	107.799
N2	C7	H18	108.598	N2	C8	C4	109.907
N2	C8	H19	107.799	N2	C8	H20	108.598
C3	N1	C4	108.737	C3	N1	C5	108.737
C3	C6	H15	111.313	C3	C6	H16	111.557
C4	N1	C5	108.737	C4	C8	H19	111.313
C4	C8	H20	111.557	C5	C6	H15	94.820
C5	C6	H16	157.633	C6	N2	C7	108.737
C6	N2	C8	108.737	C6	C3	H9	111.313
C6	C3	H10	111.557	C7	N2	C8	108.737
C7	C5	H13	111.313	C7	C5	H14	111.557
C8	C4	H11	111.313	C8	C4	H12	111.557
H9	C3	H10	107.538	H11	C4	H12	107.538
H13	C5	H14	107.538	H15	C6	H16	107.538
H17	C7	H18	107.538	H19	C8	H20	107.538

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.137
2	N	-0.137
3	C	-0.298
4	C	-0.298
5	C	-0.298
6	C	-0.298
7	C	-0.298
8	C	-0.298
9	H	0.172
10	H	0.172
11	H	0.172
12	H	0.172
13	H	0.172
14	H	0.172
15	H	0.172
16	H	0.172
17	H	0.172
18	H	0.172
19	H	0.172
20	H	0.172

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	-46.990	0.000	0.000
y	0.000	-46.990	0.000
z	0.000	0.000	-58.800

Traceless
	x	y	z
x	5.905	0.000	0.000
y	0.000	5.905	0.000
z	0.000	0.000	-11.810

Polar
3z²-r²	-23.620
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	11.686	0.000	0.003
y	0.000	11.677	0.000
z	0.003	0.000	10.709

<r²> (average value of r²) Å²

<r²>	212.907
(<r²>)^1/2	14.591

	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/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)