CCCBDB calculation results Page

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

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-pVDZ

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

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

	hartrees
Energy at 0K	-345.223510
Energy at 298.15K
HF Energy	-345.223510
Nuclear repulsion energy	425.413361

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-pVDZ

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

A	B	C
0.08919	0.08390	0.08390

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

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

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	0.050	1.376	0.777
C4	1.167	-0.732	0.777
C5	-1.217	-0.644	0.777
C6	-0.050	1.376	-0.777
C7	-1.167	-0.732	-0.777
C8	1.217	-0.644	-0.777
H9	0.994	1.824	1.116
H10	-0.772	1.942	1.234
H11	1.083	-1.772	1.116
H12	2.068	-0.302	1.234
H13	-2.076	-0.051	1.116
H14	-1.296	-1.640	1.234
H15	-0.994	1.824	-1.116
H16	0.772	1.942	-1.234
H17	-1.083	-1.772	-1.116
H18	-2.068	-0.302	-1.234
H19	2.076	-0.051	-1.116
H20	1.296	-1.640	-1.234

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		2.5680	1.4671	1.4671	1.4671	2.4790	2.4790	2.4790	2.0837	2.0907	2.0837	2.0907	2.0837	2.0907	3.1742	3.2722	3.1742	3.2722	3.1742	3.2722
N2	2.5680		2.4790	2.4790	2.4790	1.4671	1.4671	1.4671	3.1742	3.2722	3.1742	3.2722	3.1742	3.2722	2.0837	2.0907	2.0837	2.0907	2.0837	2.0907
C3	1.4671	2.4790		2.3849	2.3849	1.5582	2.8879	2.8037	1.0980	1.0978	3.3307	2.6640	2.5835	3.3340	2.2084	2.2106	3.8448	3.3689	3.1191	3.8330
C4	1.4671	2.4790	2.3849		2.3849	2.8879	2.8037	1.5582	2.5835	3.3340	1.0980	1.0978	3.3307	2.6640	3.8448	3.3689	3.1191	3.8330	2.2084	2.2106
C5	1.4671	2.4790	2.3849	2.3849		2.8037	1.5582	2.8879	3.3307	2.6640	2.5835	3.3340	1.0980	1.0978	3.1191	3.8330	2.2084	2.2106	3.8448	3.3689
C6	2.4790	1.4671	1.5582	2.8879	2.8037		2.3849	2.3849	2.2084	2.2106	3.8448	3.3689	3.1191	3.8330	1.0980	1.0978	3.3307	2.6640	2.5835	3.3340
C7	2.4790	1.4671	2.8879	2.8037	1.5582	2.3849		2.3849	3.8448	3.3689	3.1191	3.8330	2.2084	2.2106	2.5835	3.3340	1.0980	1.0978	3.3307	2.6640
C8	2.4790	1.4671	2.8037	1.5582	2.8879	2.3849	2.3849		3.1191	3.8330	2.2084	2.2106	3.8448	3.3689	3.3307	2.6640	2.5835	3.3340	1.0980	1.0978
H9	2.0837	3.1742	1.0980	2.5835	3.3307	2.2084	3.8448	3.1191		1.7737	3.5973	2.3851	3.5973	4.1537	2.9892	2.3635	4.7148	4.4066	3.1103	4.1966
H10	2.0907	3.2722	1.0978	3.3340	2.6640	2.2106	3.3689	3.8330	1.7737		4.1537	3.6202	2.3851	3.6202	2.3635	2.9109	4.4066	3.5785	4.1966	4.8163
H11	2.0837	3.1742	3.3307	1.0980	2.5835	3.8448	3.1191	2.2084	3.5973	4.1537		1.7737	3.5973	2.3851	4.7148	4.4066	3.1103	4.1966	2.9892	2.3635
H12	2.0907	3.2722	2.6640	1.0978	3.3340	3.3689	3.8330	2.2106	2.3851	3.6202	1.7737		4.1537	3.6202	4.4066	3.5785	4.1966	4.8163	2.3635	2.9109
H13	2.0837	3.1742	2.5835	3.3307	1.0980	3.1191	2.2084	3.8448	3.5973	2.3851	3.5973	4.1537		1.7737	3.1103	4.1966	2.9892	2.3635	4.7148	4.4066
H14	2.0907	3.2722	3.3340	2.6640	1.0978	3.8330	2.2106	3.3689	4.1537	3.6202	2.3851	3.6202	1.7737		4.1966	4.8163	2.3635	2.9109	4.4066	3.5785
H15	3.1742	2.0837	2.2084	3.8448	3.1191	1.0980	2.5835	3.3307	2.9892	2.3635	4.7148	4.4066	3.1103	4.1966		1.7737	3.5973	2.3851	3.5973	4.1537
H16	3.2722	2.0907	2.2106	3.3689	3.8330	1.0978	3.3340	2.6640	2.3635	2.9109	4.4066	3.5785	4.1966	4.8163	1.7737		4.1537	3.6202	2.3851	3.6202
H17	3.1742	2.0837	3.8448	3.1191	2.2084	3.3307	1.0980	2.5835	4.7148	4.4066	3.1103	4.1966	2.9892	2.3635	3.5973	4.1537		1.7737	3.5973	2.3851
H18	3.2722	2.0907	3.3689	3.8330	2.2106	2.6640	1.0978	3.3340	4.4066	3.5785	4.1966	4.8163	2.3635	2.9109	2.3851	3.6202	1.7737		4.1537	3.6202
H19	3.1742	2.0837	3.1191	2.2084	3.8448	2.5835	3.3307	1.0980	3.1103	4.1966	2.9892	2.3635	4.7148	4.4066	3.5973	2.3851	3.5973	4.1537		1.7737
H20	3.2722	2.0907	3.8330	2.2106	3.3689	3.3340	2.6640	1.0978	4.1966	4.8163	2.3635	2.9109	4.4066	3.5785	4.1537	3.6202	2.3851	3.6202	1.7737

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.019	N1	C3	H9	107.779
N1	C3	H10	108.338	N1	C4	C8	110.019
N1	C4	H11	107.779	N1	C4	H12	108.338
N1	C5	C7	110.019	N1	C5	H13	107.779
N1	C5	H14	108.338	N2	C6	C3	110.019
N2	C6	H15	107.779	N2	C6	H16	108.338
N2	C7	C5	110.019	N2	C7	H17	107.779
N2	C7	H18	108.338	N2	C8	C4	110.019
N2	C8	H19	107.779	N2	C8	H20	108.338
C3	N1	C4	108.735	C3	N1	C5	108.735
C3	C6	H15	111.316	C3	C6	H16	111.494
C4	N1	C5	108.735	C4	C8	H19	111.316
C4	C8	H20	111.494	C5	C6	H15	96.179
C5	C6	H16	156.048	C6	N2	C7	108.735
C6	N2	C8	108.735	C6	C3	H9	111.316
C6	C3	H10	111.494	C7	N2	C8	108.735
C7	C5	H13	111.316	C7	C5	H14	111.494
C8	C4	H11	111.316	C8	C4	H12	111.494
H9	C3	H10	107.761	H11	C4	H12	107.761
H13	C5	H14	107.761	H15	C6	H16	107.761
H17	C7	H18	107.761	H19	C8	H20	107.761

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.189
2	N	-0.189
3	C	0.983
4	C	0.983
5	C	0.983
6	C	0.983
7	C	0.983
8	C	0.983
9	H	-0.402
10	H	-0.518
11	H	-0.402
12	H	-0.518
13	H	-0.402
14	H	-0.518
15	H	-0.402
16	H	-0.518
17	H	-0.402
18	H	-0.518
19	H	-0.402
20	H	-0.518

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	-47.313	0.000	0.000
y	0.000	-47.313	0.000
z	0.000	0.000	-58.604

Traceless
	x	y	z
x	5.646	0.000	0.000
y	0.000	5.646	0.000
z	0.000	0.000	-11.291

Polar
3z²-r²	-22.582
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	12.516	0.000	0.002
y	0.000	12.505	0.000
z	0.002	0.000	11.868

<r²> (average value of r²) Å²

<r²>	213.697
(<r²>)^1/2	14.618

	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-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)