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	-345.263565
Energy at 298.15K
HF Energy	-345.263565
Nuclear repulsion energy	425.754360

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
0.08928	0.08400	0.08400

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	1.283
N2	0.000	0.000	-1.283
C3	0.061	1.375	0.777
C4	1.161	-0.740	0.777
C5	-1.221	-0.635	0.777
C6	-0.061	1.375	-0.777
C7	-1.161	-0.740	-0.777
C8	1.221	-0.635	-0.777
H9	1.010	1.810	1.102
H10	-0.742	1.953	1.243
H11	1.062	-1.780	1.102
H12	2.062	-0.334	1.243
H13	-2.072	-0.030	1.102
H14	-1.320	-1.619	1.243
H15	-1.010	1.810	-1.102
H16	0.742	1.953	-1.243
H17	-1.062	-1.780	-1.102
H18	-2.062	-0.334	-1.243
H19	2.072	-0.030	-1.102
H20	1.320	-1.619	-1.243

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		2.5669	1.4668	1.4668	1.4668	2.4780	2.4780	2.4780	2.0804	2.0894	2.0804	2.0894	2.0804	2.0894	3.1598	3.2783	3.1598	3.2783	3.1598	3.2783
N2	2.5669		2.4780	2.4780	2.4780	1.4668	1.4668	1.4668	3.1598	3.2783	3.1598	3.2783	3.1598	3.2783	2.0804	2.0894	2.0804	2.0894	2.0804	2.0894
C3	1.4668	2.4780		2.3844	2.3844	1.5588	2.8952	2.7935	1.0934	1.0931	3.3259	2.6730	2.5748	3.3301	2.2058	2.2086	3.8398	3.3925	3.0904	3.8252
C4	1.4668	2.4780	2.3844		2.3844	2.8952	2.7935	1.5588	2.5748	3.3301	1.0934	1.0931	3.3259	2.6730	3.8398	3.3925	3.0904	3.8252	2.2058	2.2086
C5	1.4668	2.4780	2.3844	2.3844		2.7935	1.5588	2.8952	3.3259	2.6730	2.5748	3.3301	1.0934	1.0931	3.0904	3.8252	2.2058	2.2086	3.8398	3.3925
C6	2.4780	1.4668	1.5588	2.8952	2.7935		2.3844	2.3844	2.2058	2.2086	3.8398	3.3925	3.0904	3.8252	1.0934	1.0931	3.3259	2.6730	2.5748	3.3301
C7	2.4780	1.4668	2.8952	2.7935	1.5588	2.3844		2.3844	3.8398	3.3925	3.0904	3.8252	2.2058	2.2086	2.5748	3.3301	1.0934	1.0931	3.3259	2.6730
C8	2.4780	1.4668	2.7935	1.5588	2.8952	2.3844	2.3844		3.0904	3.8252	2.2058	2.2086	3.8398	3.3925	3.3259	2.6730	2.5748	3.3301	1.0934	1.0931
H9	2.0804	3.1598	1.0934	2.5748	3.3259	2.2058	3.8398	3.0904		1.7635	3.5897	2.3921	3.5897	4.1480	2.9896	2.3644	4.6939	4.4196	3.0606	4.1651
H10	2.0894	3.2783	1.0931	3.3301	2.6730	2.2086	3.3925	3.8252	1.7635		4.1480	3.6184	2.3921	3.6184	2.3644	2.8950	4.4196	3.6269	4.1651	4.8157
H11	2.0804	3.1598	3.3259	1.0934	2.5748	3.8398	3.0904	2.2058	3.5897	4.1480		1.7635	3.5897	2.3921	4.6939	4.4196	3.0606	4.1651	2.9896	2.3644
H12	2.0894	3.2783	2.6730	1.0931	3.3301	3.3925	3.8252	2.2086	2.3921	3.6184	1.7635		4.1480	3.6184	4.4196	3.6269	4.1651	4.8157	2.3644	2.8950
H13	2.0804	3.1598	2.5748	3.3259	1.0934	3.0904	2.2058	3.8398	3.5897	2.3921	3.5897	4.1480		1.7635	3.0606	4.1651	2.9896	2.3644	4.6939	4.4196
H14	2.0894	3.2783	3.3301	2.6730	1.0931	3.8252	2.2086	3.3925	4.1480	3.6184	2.3921	3.6184	1.7635		4.1651	4.8157	2.3644	2.8950	4.4196	3.6269
H15	3.1598	2.0804	2.2058	3.8398	3.0904	1.0934	2.5748	3.3259	2.9896	2.3644	4.6939	4.4196	3.0606	4.1651		1.7635	3.5897	2.3921	3.5897	4.1480
H16	3.2783	2.0894	2.2086	3.3925	3.8252	1.0931	3.3301	2.6730	2.3644	2.8950	4.4196	3.6269	4.1651	4.8157	1.7635		4.1480	3.6184	2.3921	3.6184
H17	3.1598	2.0804	3.8398	3.0904	2.2058	3.3259	1.0934	2.5748	4.6939	4.4196	3.0606	4.1651	2.9896	2.3644	3.5897	4.1480		1.7635	3.5897	2.3921
H18	3.2783	2.0894	3.3925	3.8252	2.2086	2.6730	1.0931	3.3301	4.4196	3.6269	4.1651	4.8157	2.3644	2.8950	2.3921	3.6184	1.7635		4.1480	3.6184
H19	3.1598	2.0804	3.0904	2.2058	3.8398	2.5748	3.3259	1.0934	3.0606	4.1651	2.9896	2.3644	4.6939	4.4196	3.5897	2.3921	3.5897	4.1480		1.7635
H20	3.2783	2.0894	3.8252	2.2086	3.3925	3.3301	2.6730	1.0931	4.1651	4.8157	2.3644	2.8950	4.4196	3.6269	4.1480	3.6184	2.3921	3.6184	1.7635

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.937	N1	C3	H9	107.810
N1	C3	H10	108.536	N1	C4	C8	109.937
N1	C4	H11	107.810	N1	C4	H12	108.536
N1	C5	C7	109.937	N1	C5	H13	107.810
N1	C5	H14	108.536	N2	C6	C3	109.937
N2	C6	H15	107.810	N2	C6	H16	108.536
N2	C7	C5	109.937	N2	C7	H17	107.810
N2	C7	H18	108.536	N2	C8	C4	109.937
N2	C8	H19	107.810	N2	C8	H20	108.536
C3	N1	C4	108.735	C3	N1	C5	108.735
C3	C6	H15	111.332	C3	C6	H16	111.581
C4	N1	C5	108.735	C4	C8	H19	111.332
C4	C8	H20	111.581	C5	C6	H15	95.181
C5	C6	H16	157.296	C6	N2	C7	108.735
C6	N2	C8	108.735	C6	C3	H9	111.332
C6	C3	H10	111.581	C7	N2	C8	108.735
C7	C5	H13	111.332	C7	C5	H14	111.581
C8	C4	H11	111.332	C8	C4	H12	111.581
H9	C3	H10	107.514	H11	C4	H12	107.514
H13	C5	H14	107.514	H15	C6	H16	107.514
H17	C7	H18	107.514	H19	C8	H20	107.514

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.314
2	N	-0.314
3	C	-0.203
4	C	-0.203
5	C	-0.203
6	C	-0.203
7	C	-0.203
8	C	-0.203
9	H	0.152
10	H	0.156
11	H	0.152
12	H	0.156
13	H	0.152
14	H	0.156
15	H	0.152
16	H	0.156
17	H	0.152
18	H	0.156
19	H	0.152
20	H	0.156

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	-47.014	0.000	0.000
y	0.000	-47.014	0.000
z	0.000	0.000	-58.284

Traceless
	x	y	z
x	5.635	0.000	0.000
y	0.000	5.635	0.000
z	0.000	0.000	-11.270

Polar
3z²-r²	-22.540
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	11.364	0.000	0.003
y	0.000	11.351	0.000
z	0.003	0.000	10.024

<r²> (average value of r²) Å²

<r²>	213.239
(<r²>)^1/2	14.603

	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)