CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3D	¹A_1G

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-232.064494
Energy at 298.15K
HF Energy	-232.064494
Nuclear repulsion energy	170.073794

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3020	2974	0.00
2	A'	3020	2974	18.58
3	A'	2963	2918	0.00
4	A'	2962	2917	97.84
5	A'	2292	2257	0.00
6	A'	2202	2168	3.43
7	A'	1442	1420	0.00
8	A'	1442	1420	14.33
9	A'	1385	1364	0.00
10	A'	1378	1357	20.70
11	A'	1280	1260	0.00
12	A'	1025	1009	1.81
13	A'	1018	1003	0.00
14	A'	940	926	5.50
15	A'	553	545	0.00
16	A'	492	484	0.00
17	A'	343	338	3.43
18	A'	230	226	0.00
19	A'	93	92	7.78
20	A"	3020	2974	0.00
21	A"	3020	2974	18.55
22	A"	1442	1420	0.00
23	A"	1442	1420	14.29
24	A"	1025	1009	1.82
25	A"	1019	1003	0.00
26	A"	492	484	0.00
27	A"	344	338	3.45
28	A"	230	226	0.00
29	A"	94	92	7.79
30	A"	41i	40i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20083.0 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19775.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
2.66403	0.03708	0.03708

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.001	0.680	0.000
C2	0.001	-0.680	0.000
C3	0.001	1.898	0.000
C4	0.001	-1.898	0.000
C5	-0.001	3.349	0.000
C6	-0.001	-3.349	0.000
H7	-1.024	3.743	0.000
H8	0.510	3.745	0.886
H9	0.510	3.745	-0.886
H10	-1.024	-3.743	0.000
H11	0.510	-3.745	-0.886
H12	0.510	-3.745	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3596	1.2180	2.5775	2.6690	4.0286	3.2306	3.2311	3.2311	4.5404	4.5413	4.5413
C2	1.3596		2.5775	1.2180	4.0286	2.6690	4.5404	4.5413	4.5413	3.2306	3.2311	3.2311
C3	1.2180	2.5775		3.7955	1.4510	5.2465	2.1110	2.1112	2.1112	5.7334	5.7346	5.7346
C4	2.5775	1.2180	3.7955		5.2465	1.4510	5.7334	5.7346	5.7346	2.1110	2.1112	2.1112
C5	2.6690	4.0286	1.4510	5.2465		6.6975	1.0968	1.0968	1.0968	7.1656	7.1672	7.1672
C6	4.0286	2.6690	5.2465	1.4510	6.6975		7.1656	7.1672	7.1672	1.0968	1.0968	1.0968
H7	3.2306	4.5404	2.1110	5.7334	1.0968	7.1656		1.7718	1.7718	7.4867	7.6952	7.6952
H8	3.2311	4.5413	2.1112	5.7346	1.0968	7.1672	1.7718		1.7718	7.6952	7.6968	7.4901
H9	3.2311	4.5413	2.1112	5.7346	1.0968	7.1672	1.7718	1.7718		7.6952	7.4901	7.6968
H10	4.5404	3.2306	5.7334	2.1110	7.1656	1.0968	7.4867	7.6952	7.6952		1.7718	1.7718
H11	4.5413	3.2311	5.7346	2.1112	7.1672	1.0968	7.6952	7.6968	7.4901	1.7718		1.7718
H12	4.5413	3.2311	5.7346	2.1112	7.1672	1.0968	7.6952	7.4901	7.6968	1.7718	1.7718

picture of 2,4-Hexadiyne state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.981	C1	C3	C5	179.964
C2	C1	C3	179.981	C2	C4	C6	179.964
C3	C5	H7	111.140	C3	C5	H8	111.152
C3	C5	H9	111.152	C4	C6	H10	111.140
C4	C6	H11	111.152	C4	C6	H12	111.152
H7	C5	H8	107.744	H7	C5	H9	107.744
H8	C5	H9	107.743	H10	C6	H11	107.744
H10	C6	H12	107.744	H11	C6	H12	107.743

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	1.815
2	C	1.815
3	C	-1.654
4	C	-1.654
5	C	-0.579
6	C	-0.579
7	H	0.139
8	H	0.139
9	H	0.139
10	H	0.139
11	H	0.139
12	H	0.139

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	0.003	0.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.665	0.000	0.000
y	0.000	-20.021	0.000
z	0.000	0.000	-36.665

Traceless
	x	y	z
x	-8.322	0.000	0.000
y	0.000	16.644	0.000
z	0.000	0.000	-8.322

Polar
3z²-r²	-16.645
x²-y²	-16.644
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	7.600	0.000	0.000
y	0.000	23.958	0.000
z	0.000	0.000	7.601

<r²> (average value of r²) Å²

<r²>	293.174
(<r²>)^1/2	17.122

Conformer 2 (D3D)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-232.064440
Energy at 298.15K
HF Energy	-232.064440
Nuclear repulsion energy	170.071741

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3020	2974	0.00
2	A	3020	2973	18.57
3	A	2963	2918	0.00
4	A	2292	2257	0.00
5	A	1442	1420	14.32
6	A	1442	1420	0.00
7	A	1385	1364	0.00
8	A	1280	1260	0.00
9	A	1025	1009	1.81
10	A	1019	1003	0.00
11	A	553	545	0.00
12	A	492	485	0.00
13	A	342	337	3.46
14	A	229	225	0.00
15	A	93	91	7.75
16	A	39i	39i	0.00
17	B	3020	2974	0.00
18	B	3020	2973	18.54
19	B	2962	2917	97.85
20	B	2202	2168	3.44
21	B	1442	1420	0.00
22	B	1442	1420	14.29
23	B	1378	1357	20.70
24	B	1025	1009	1.82
25	B	1018	1003	0.00
26	B	940	926	5.49
27	B	492	485	0.00
28	B	342	337	3.48
29	B	229	225	0.00
30	B	93	92	7.76

Unscaled Zero Point Vibrational Energy (zpe) 20079.5 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 19772.3 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B97D3/aug-cc-pVTZ

A	B	C
2.66397	0.03708	0.03708

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.680	-0.001
C2	0.000	-0.680	-0.001
C3	0.000	1.898	-0.001
C4	0.000	-1.898	-0.001
C5	0.000	3.349	0.001
C6	0.000	-3.349	0.001
H7	0.000	3.743	1.024
H8	0.886	3.745	-0.510
H9	-0.886	3.745	-0.510
H10	0.000	-3.743	1.024
H11	-0.886	-3.745	-0.510
H12	0.886	-3.745	-0.510

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3596	1.2180	2.5776	2.6690	4.0286	3.2306	3.2311	3.2311	4.5404	4.5414	4.5414
C2	1.3596		2.5776	1.2180	4.0286	2.6690	4.5404	4.5414	4.5414	3.2306	3.2311	3.2311
C3	1.2180	2.5776		3.7955	1.4510	5.2466	2.1111	2.1112	2.1112	5.7334	5.7347	5.7347
C4	2.5776	1.2180	3.7955		5.2466	1.4510	5.7334	5.7347	5.7347	2.1111	2.1112	2.1112
C5	2.6690	4.0286	1.4510	5.2466		6.6976	1.0968	1.0968	1.0968	7.1656	7.1673	7.1673
C6	4.0286	2.6690	5.2466	1.4510	6.6976		7.1656	7.1673	7.1673	1.0968	1.0968	1.0968
H7	3.2306	4.5404	2.1111	5.7334	1.0968	7.1656		1.7718	1.7718	7.4866	7.6952	7.6952
H8	3.2311	4.5414	2.1112	5.7347	1.0968	7.1673	1.7718		1.7718	7.6952	7.6970	7.4903
H9	3.2311	4.5414	2.1112	5.7347	1.0968	7.1673	1.7718	1.7718		7.6952	7.4903	7.6970
H10	4.5404	3.2306	5.7334	2.1111	7.1656	1.0968	7.4866	7.6952	7.6952		1.7718	1.7718
H11	4.5414	3.2311	5.7347	2.1112	7.1673	1.0968	7.6952	7.6970	7.4903	1.7718		1.7718
H12	4.5414	3.2311	5.7347	2.1112	7.1673	1.0968	7.6952	7.4903	7.6970	1.7718	1.7718

picture of 2,4-Hexadiyne state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	179.978	C1	C3	C5	179.961
C2	C1	C3	179.978	C2	C4	C6	179.961
C3	C5	H7	111.140	C3	C5	H8	111.152
C3	C5	H9	111.152	C4	C6	H10	111.140
C4	C6	H11	111.152	C4	C6	H12	111.152
H7	C5	H8	107.744	H7	C5	H9	107.744
H8	C5	H9	107.744	H10	C6	H11	107.744
H10	C6	H12	107.744	H11	C6	H12	107.744

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.001
2	C	0.001
3	C	0.066
4	C	0.066
5	C	-0.513
6	C	-0.513
7	H	0.149
8	H	0.149
9	H	0.149
10	H	0.149
11	H	0.149
12	H	0.149

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	0.004	0.004
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.665	0.000	0.000
y	0.000	-20.021	0.000
z	0.000	0.000	-36.665

Traceless
	x	y	z
x	-8.323	0.000	0.000
y	0.000	16.645	0.000
z	0.000	0.000	-8.322

Polar
3z²-r²	-16.644
x²-y²	-16.645
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	7.601	0.000	0.000
y	0.000	23.959	0.000
z	0.000	0.000	7.600

<r²> (average value of r²) Å²

<r²>	293.181
(<r²>)^1/2	17.123

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

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All results from a given calculation for C6H6 (2,4-Hexadiyne)

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

All results from a given calculation for C₆H₆ (2,4-Hexadiyne)