CCCBDB calculation results Page

using model chemistry: B2PLYP/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 B2PLYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/aug-cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B2PLYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-345.148785
Energy at 298.15K
HF Energy	-344.671431
Nuclear repulsion energy	425.358747

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 B2PLYP/aug-cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at B2PLYP/aug-cc-pVTZ

A	B	C
0.08903	0.08375	0.08375

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

Geometric Data calculated at B2PLYP/aug-cc-pVTZ

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	-0.001	1.379	0.779
C4	1.195	-0.689	0.779
C5	-1.194	-0.691	0.779
C6	0.001	1.379	-0.779
C7	-1.195	-0.689	-0.779
C8	1.194	-0.691	-0.779
H9	0.878	1.886	1.179
H10	-0.883	1.883	1.176
H11	1.195	-1.703	1.179
H12	2.073	-0.177	1.176
H13	-2.073	-0.183	1.179
H14	-1.189	-1.707	1.176
H15	-0.878	1.886	-1.179
H16	0.883	1.883	-1.176
H17	-1.195	-1.703	-1.179
H18	-2.073	-0.177	-1.176
H19	2.073	-0.183	-1.179
H20	1.189	-1.707	-1.176

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	1.4687	1.4687	1.4687	2.4814	2.4814	2.4814	2.0833	2.0829	2.0833	2.0829	2.0833	2.0829	3.2235	3.2210	3.2235	3.2210	3.2235	3.2210
N2	2.5669		2.4814	2.4814	2.4814	1.4687	1.4687	1.4687	3.2235	3.2210	3.2235	3.2210	3.2235	3.2210	2.0833	2.0829	2.0833	2.0829	2.0833	2.0829
C3	1.4687	2.4814		2.3893	2.3893	1.5584	2.8516	2.8536	1.0905	1.0905	3.3308	2.6229	2.6252	3.3305	2.2042	2.2042	3.8421	3.2457	3.2519	3.8423
C4	1.4687	2.4814	2.3893		2.3893	2.8516	2.8536	1.5584	2.6252	3.3305	1.0905	1.0905	3.3308	2.6229	3.8421	3.2457	3.2519	3.8423	2.2042	2.2042
C5	1.4687	2.4814	2.3893	2.3893		2.8536	1.5584	2.8516	3.3308	2.6229	2.6252	3.3305	1.0905	1.0905	3.2519	3.8423	2.2042	2.2042	3.8421	3.2457
C6	2.4814	1.4687	1.5584	2.8516	2.8536		2.3893	2.3893	2.2042	2.2042	3.8421	3.2457	3.2519	3.8423	1.0905	1.0905	3.3308	2.6229	2.6252	3.3305
C7	2.4814	1.4687	2.8516	2.8536	1.5584	2.3893		2.3893	3.8421	3.2457	3.2519	3.8423	2.2042	2.2042	2.6252	3.3305	1.0905	1.0905	3.3308	2.6229
C8	2.4814	1.4687	2.8536	1.5584	2.8516	2.3893	2.3893		3.2519	3.8423	2.2042	2.2042	3.8421	3.2457	3.3308	2.6229	2.6252	3.3305	1.0905	1.0905
H9	2.0833	3.2235	1.0905	2.6252	3.3308	2.2042	3.8421	3.2519		1.7611	3.6039	2.3842	3.6039	4.1452	2.9391	2.3544	4.7686	4.3017	3.3565	4.3070
H10	2.0829	3.2210	1.0905	3.3305	2.6229	2.2042	3.2457	3.8423	1.7611		4.1452	3.6029	2.3842	3.6029	2.3544	2.9413	4.3017	3.3449	4.3070	4.7658
H11	2.0833	3.2235	3.3308	1.0905	2.6252	3.8421	3.2519	2.2042	3.6039	4.1452		1.7611	3.6039	2.3842	4.7686	4.3017	3.3565	4.3070	2.9391	2.3544
H12	2.0829	3.2210	2.6229	1.0905	3.3305	3.2457	3.8423	2.2042	2.3842	3.6029	1.7611		4.1452	3.6029	4.3017	3.3449	4.3070	4.7658	2.3544	2.9413
H13	2.0833	3.2235	2.6252	3.3308	1.0905	3.2519	2.2042	3.8421	3.6039	2.3842	3.6039	4.1452		1.7611	3.3565	4.3070	2.9391	2.3544	4.7686	4.3017
H14	2.0829	3.2210	3.3305	2.6229	1.0905	3.8423	2.2042	3.2457	4.1452	3.6029	2.3842	3.6029	1.7611		4.3070	4.7658	2.3544	2.9413	4.3017	3.3449
H15	3.2235	2.0833	2.2042	3.8421	3.2519	1.0905	2.6252	3.3308	2.9391	2.3544	4.7686	4.3017	3.3565	4.3070		1.7611	3.6039	2.3842	3.6039	4.1452
H16	3.2210	2.0829	2.2042	3.2457	3.8423	1.0905	3.3305	2.6229	2.3544	2.9413	4.3017	3.3449	4.3070	4.7658	1.7611		4.1452	3.6029	2.3842	3.6029
H17	3.2235	2.0833	3.8421	3.2519	2.2042	3.3308	1.0905	2.6252	4.7686	4.3017	3.3565	4.3070	2.9391	2.3544	3.6039	4.1452		1.7611	3.6039	2.3842
H18	3.2210	2.0829	3.2457	3.8423	2.2042	2.6229	1.0905	3.3305	4.3017	3.3449	4.3070	4.7658	2.3544	2.9413	2.3842	3.6029	1.7611		4.1452	3.6029
H19	3.2235	2.0833	3.2519	2.2042	3.8421	2.6252	3.3308	1.0905	3.3565	4.3070	2.9391	2.3544	4.7686	4.3017	3.6039	2.3842	3.6039	4.1452		1.7611
H20	3.2210	2.0829	3.8423	2.2042	3.2457	3.3305	2.6229	1.0905	4.3070	4.7658	2.3544	2.9413	4.3017	3.3449	4.1452	3.6029	2.3842	3.6029	1.7611

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.079	N1	C3	H9	108.078
N1	C3	H10	108.042	N1	C4	C8	110.079
N1	C4	H11	108.078	N1	C4	H12	108.042
N1	C5	C7	110.078	N1	C5	H13	108.078
N1	C5	H14	108.042	N2	C6	C3	110.079
N2	C6	H15	108.078	N2	C6	H16	108.042
N2	C7	C5	110.079	N2	C7	H17	108.078
N2	C7	H18	108.042	N2	C8	C4	110.078
N2	C8	H19	108.078	N2	C8	H20	108.042
C3	N1	C4	108.857	C3	N1	C5	108.857
C3	C6	H15	111.407	C3	C6	H16	111.403
C4	N1	C5	108.857	C4	C8	H19	111.407
C4	C8	H20	111.403	C5	C6	H15	101.518
C5	C6	H16	150.762	C6	N2	C7	108.857
C6	N2	C8	108.857	C6	C3	H9	111.407
C6	C3	H10	111.403	C7	N2	C8	108.857
C7	C5	H13	111.407	C7	C5	H14	111.403
C8	C4	H11	111.407	C8	C4	H12	111.403
H9	C3	H10	107.698	H11	C4	H12	107.698
H13	C5	H14	107.698	H15	C6	H16	107.698
H17	C7	H18	107.698	H19	C8	H20	107.698

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.262
2	N	-0.262
3	C	-0.442
4	C	-0.442
5	C	-0.442
6	C	-0.442
7	C	-0.442
8	C	-0.442
9	H	0.266
10	H	0.263
11	H	0.266
12	H	0.263
13	H	0.266
14	H	0.263
15	H	0.266
16	H	0.263
17	H	0.266
18	H	0.263
19	H	0.266
20	H	0.263

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	-47.688	0.000	0.000
y	0.000	-47.688	0.000
z	0.000	0.000	-58.976

Traceless
	x	y	z
x	5.644	0.000	0.000
y	0.000	5.644	0.000
z	0.000	0.000	-11.289

Polar
3z²-r²	-22.577
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	12.586	0.000	0.000
y	0.000	12.587	-0.000
z	0.000	-0.000	12.073

<r²> (average value of r²) Å²

<r²>	214.126
(<r²>)^1/2	14.633

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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: B2PLYP/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)