CCCBDB calculation results Page

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at M06-2X/cc-pVTZ

	hartrees
Energy at 0K	-345.297970
Energy at 298.15K
HF Energy	-345.297970
Nuclear repulsion energy	426.568564

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/cc-pVTZ

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

A	B	C
0.08954	0.08435	0.08435

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

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

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.280
N2	0.000	0.000	-1.280
C3	0.058	1.373	0.775
C4	1.160	-0.737	0.775
C5	-1.219	-0.636	0.775
C6	-0.058	1.373	-0.775
C7	-1.160	-0.737	-0.775
C8	1.219	-0.636	-0.775
H9	1.004	1.810	1.101
H10	-0.747	1.948	1.237
H11	1.066	-1.774	1.101
H12	2.060	-0.327	1.237
H13	-2.070	-0.036	1.101
H14	-1.313	-1.620	1.237
H15	-1.004	1.810	-1.101
H16	0.747	1.948	-1.237
H17	-1.066	-1.774	-1.101
H18	-2.060	-0.327	-1.237
H19	2.070	-0.036	-1.101
H20	1.313	-1.620	-1.237

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		2.5591	1.4642	1.4642	1.4642	2.4722	2.4722	2.4722	2.0775	2.0862	2.0775	2.0862	2.0775	2.0862	3.1549	3.2682	3.1549	3.2682	3.1549	3.2682
N2	2.5591		2.4722	2.4722	2.4722	1.4642	1.4642	1.4642	3.1549	3.2682	3.1549	3.2682	3.1549	3.2682	2.0775	2.0862	2.0775	2.0862	2.0775	2.0862
C3	1.4642	2.4722		2.3809	2.3809	1.5550	2.8886	2.7909	1.0913	1.0910	3.3211	2.6667	2.5730	3.3251	2.2002	2.2026	3.8333	3.3804	3.0909	3.8191
C4	1.4642	2.4722	2.3809		2.3809	2.8886	2.7909	1.5550	2.5730	3.3251	1.0913	1.0910	3.3211	2.6667	3.8333	3.3804	3.0909	3.8191	2.2002	2.2026
C5	1.4642	2.4722	2.3809	2.3809		2.7909	1.5550	2.8886	3.3211	2.6667	2.5730	3.3251	1.0913	1.0910	3.0909	3.8191	2.2002	2.2026	3.8333	3.3804
C6	2.4722	1.4642	1.5550	2.8886	2.7909		2.3809	2.3809	2.2002	2.2026	3.8333	3.3804	3.0909	3.8191	1.0913	1.0910	3.3211	2.6667	2.5730	3.3251
C7	2.4722	1.4642	2.8886	2.7909	1.5550	2.3809		2.3809	3.8333	3.3804	3.0909	3.8191	2.2002	2.2026	2.5730	3.3251	1.0913	1.0910	3.3211	2.6667
C8	2.4722	1.4642	2.7909	1.5550	2.8886	2.3809	2.3809		3.0909	3.8191	2.2002	2.2026	3.8333	3.3804	3.3211	2.6667	2.5730	3.3251	1.0913	1.0910
H9	2.0775	3.1549	1.0913	2.5730	3.3211	2.2002	3.8333	3.0909		1.7608	3.5852	2.3881	3.5852	4.1420	2.9803	2.3562	4.6889	4.4070	3.0655	4.1631
H10	2.0862	3.2682	1.0910	3.3251	2.6667	2.2026	3.3804	3.8191	1.7608		4.1420	3.6126	2.3881	3.6126	2.3562	2.8890	4.4070	3.6079	4.1631	4.8052
H11	2.0775	3.1549	3.3211	1.0913	2.5730	3.8333	3.0909	2.2002	3.5852	4.1420		1.7608	3.5852	2.3881	4.6889	4.4070	3.0655	4.1631	2.9803	2.3562
H12	2.0862	3.2682	2.6667	1.0910	3.3251	3.3804	3.8191	2.2026	2.3881	3.6126	1.7608		4.1420	3.6126	4.4070	3.6079	4.1631	4.8052	2.3562	2.8890
H13	2.0775	3.1549	2.5730	3.3211	1.0913	3.0909	2.2002	3.8333	3.5852	2.3881	3.5852	4.1420		1.7608	3.0655	4.1631	2.9803	2.3562	4.6889	4.4070
H14	2.0862	3.2682	3.3251	2.6667	1.0910	3.8191	2.2026	3.3804	4.1420	3.6126	2.3881	3.6126	1.7608		4.1631	4.8052	2.3562	2.8890	4.4070	3.6079
H15	3.1549	2.0775	2.2002	3.8333	3.0909	1.0913	2.5730	3.3211	2.9803	2.3562	4.6889	4.4070	3.0655	4.1631		1.7608	3.5852	2.3881	3.5852	4.1420
H16	3.2682	2.0862	2.2026	3.3804	3.8191	1.0910	3.3251	2.6667	2.3562	2.8890	4.4070	3.6079	4.1631	4.8052	1.7608		4.1420	3.6126	2.3881	3.6126
H17	3.1549	2.0775	3.8333	3.0909	2.2002	3.3211	1.0913	2.5730	4.6889	4.4070	3.0655	4.1631	2.9803	2.3562	3.5852	4.1420		1.7608	3.5852	2.3881
H18	3.2682	2.0862	3.3804	3.8191	2.2026	2.6667	1.0910	3.3251	4.4070	3.6079	4.1631	4.8052	2.3562	2.8890	2.3881	3.6126	1.7608		4.1420	3.6126
H19	3.1549	2.0775	3.0909	2.2002	3.8333	2.5730	3.3211	1.0913	3.0655	4.1631	2.9803	2.3562	4.6889	4.4070	3.5852	2.3881	3.5852	4.1420		1.7608
H20	3.2682	2.0862	3.8191	2.2026	3.3804	3.3251	2.6667	1.0910	4.1631	4.8052	2.3562	2.8890	4.4070	3.6079	4.1420	3.6126	2.3881	3.6126	1.7608

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.901	N1	C3	H9	107.886
N1	C3	H10	108.583	N1	C4	C8	109.901
N1	C4	H11	107.886	N1	C4	H12	108.583
N1	C5	C7	109.901	N1	C5	H13	107.886
N1	C5	H14	108.583	N2	C6	C3	109.901
N2	C6	H15	107.886	N2	C6	H16	108.583
N2	C7	C5	109.901	N2	C7	H17	107.886
N2	C7	H18	108.583	N2	C8	C4	109.901
N2	C8	H19	107.886	N2	C8	H20	108.583
C3	N1	C4	108.791	C3	N1	C5	108.791
C3	C6	H15	111.285	C3	C6	H16	111.485
C4	N1	C5	108.791	C4	C8	H19	111.285
C4	C8	H20	111.486	C5	C6	H15	95.405
C5	C6	H16	157.009	C6	N2	C7	108.791
C6	N2	C8	108.791	C6	C3	H9	111.285
C6	C3	H10	111.485	C7	N2	C8	108.791
C7	C5	H13	111.285	C7	C5	H14	111.486
C8	C4	H11	111.285	C8	C4	H12	111.485
H9	C3	H10	107.578	H11	C4	H12	107.578
H13	C5	H14	107.578	H15	C6	H16	107.578
H17	C7	H18	107.578	H19	C8	H20	107.578

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.170
2	N	-0.170
3	C	-0.211
4	C	-0.211
5	C	-0.211
6	C	-0.211
7	C	-0.211
8	C	-0.211
9	H	0.136
10	H	0.132
11	H	0.136
12	H	0.132
13	H	0.136
14	H	0.132
15	H	0.136
16	H	0.132
17	H	0.136
18	H	0.132
19	H	0.136
20	H	0.132

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	-47.173	0.000	0.000
y	0.000	-47.173	0.000
z	0.000	0.000	-57.964

Traceless
	x	y	z
x	5.395	0.000	0.000
y	0.000	5.395	0.000
z	0.000	0.000	-10.791

Polar
3z²-r²	-21.582
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	11.846	0.000	0.006
y	0.000	11.835	0.000
z	0.006	0.000	10.755

<r²> (average value of r²) Å²

<r²>	212.560
(<r²>)^1/2	14.579

	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/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)