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 B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-232.057075
Energy at 298.15K
HF Energy	-232.057075
Nuclear repulsion energy	170.063194

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2958	2919	0.00
2	A₁'	2290	2261	0.00
3	A₁'	1385	1367	0.00
4	A₁'	1281	1264	0.00
5	A₁'	553	546	0.00
6	A₁"	32i	31i	0.00
7	A₂"	2957	2919	97.95
8	A₂"	2198	2170	3.63
9	A₂"	1378	1361	21.19
10	A₂"	939	926	5.50
11	E'	3015	2976	19.42
11	E'	3015	2976	19.43
12	E'	1442	1424	15.26
12	E'	1442	1424	15.26
13	E'	1023	1010	1.70
13	E'	1023	1010	1.70
14	E'	352	348	4.04
14	E'	352	348	4.03
15	E'	94	93	7.81
15	E'	94	92	7.82
16	E"	3015	2976	0.00
16	E"	3015	2976	0.00
17	E"	1442	1424	0.00
17	E"	1442	1424	0.00
18	E"	1017	1004	0.00
18	E"	1017	1004	0.00
19	E"	537	530	0.00
19	E"	537	530	0.00
20	E"	231	228	0.00
20	E"	231	228	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20122.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19861.3 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 B97D3/6-311+G(3df,2p)

A	B	C
2.66434	0.03708	0.03708

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.679
C2	0.000	0.000	-0.679
C3	0.000	0.000	1.898
C4	0.000	0.000	-1.898
C5	0.000	0.000	3.349
C6	0.000	0.000	-3.349
H7	0.000	1.023	3.745
H8	-0.886	-0.511	3.745
H9	0.886	-0.511	3.745
H10	0.000	1.023	-3.745
H11	0.886	-0.511	-3.745
H12	-0.886	-0.511	-3.745

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3588	1.2182	2.5769	2.6696	4.0284	3.2318	3.2318	3.2318	4.5411	4.5411	4.5411
C2	1.3588		2.5769	1.2182	4.0284	2.6696	4.5411	4.5411	4.5411	3.2318	3.2318	3.2318
C3	1.2182	2.5769		3.7951	1.4515	5.2466	2.1118	2.1118	2.1118	5.7346	5.7346	5.7346
C4	2.5769	1.2182	3.7951		5.2466	1.4515	5.7346	5.7346	5.7346	2.1118	2.1118	2.1118
C5	2.6696	4.0284	1.4515	5.2466		6.6980	1.0969	1.0969	1.0969	7.1674	7.1674	7.1674
C6	4.0284	2.6696	5.2466	1.4515	6.6980		7.1674	7.1674	7.1674	1.0969	1.0969	1.0969
H7	3.2318	4.5411	2.1118	5.7346	1.0969	7.1674		1.7717	1.7717	7.4901	7.6968	7.6968
H8	3.2318	4.5411	2.1118	5.7346	1.0969	7.1674	1.7717		1.7717	7.6968	7.6968	7.4901
H9	3.2318	4.5411	2.1118	5.7346	1.0969	7.1674	1.7717	1.7717		7.6968	7.4901	7.6968
H10	4.5411	3.2318	5.7346	2.1118	7.1674	1.0969	7.4901	7.6968	7.6968		1.7717	1.7717
H11	4.5411	3.2318	5.7346	2.1118	7.1674	1.0969	7.6968	7.6968	7.4901	1.7717		1.7717
H12	4.5411	3.2318	5.7346	2.1118	7.1674	1.0969	7.6968	7.4901	7.6968	1.7717	1.7717

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	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	110.785	C3	C5	H8	110.785
C3	C5	H9	110.785	C4	C6	H10	110.785
C4	C6	H11	110.785	C4	C6	H12	110.785
H7	C5	H8	108.126	H7	C5	H9	108.126
H8	C5	H9	108.127	H10	C6	H11	108.126
H10	C6	H12	108.126	H11	C6	H12	108.127

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.616
2	C	-0.616
3	C	0.744
4	C	0.744
5	C	-0.507
6	C	-0.507
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126

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	-36.697	0.000	0.000
y	0.000	-36.697	0.000
z	0.000	0.000	-19.949

Traceless
	x	y	z
x	-8.374	0.000	0.000
y	0.000	-8.374	0.000
z	0.000	0.000	16.748

Polar
3z²-r²	33.496
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	7.403	0.000	0.000
y	0.000	7.403	0.000
z	0.000	0.000	23.915

<r²> (average value of r²) Å²

<r²>	293.202
(<r²>)^1/2	17.123

Conformer 2 (D3D)

Jump to S1C1

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-232.057077
Energy at 298.15K
HF Energy	-232.057077
Nuclear repulsion energy	170.073894

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3015	2976	0.00
2	A	3015	2976	0.00
3	A	3015	2976	19.50
4	A	3015	2976	19.50
5	A	2958	2919	0.00
6	A	2957	2919	98.19
7	A	2291	2261	0.00
8	A	2199	2171	3.64
9	A	1442	1424	0.00
10	A	1442	1424	15.29
11	A	1442	1424	0.00
12	A	1442	1424	15.24
13	A	1386	1368	0.00
14	A	1379	1361	21.14
15	A	1281	1264	0.00
16	A	1023	1010	1.71
17	A	1023	1010	1.71
18	A	1017	1004	0.00
19	A	1017	1004	0.00
20	A	939	927	5.52
21	A	553	546	0.00
22	A	537	530	0.00
23	A	537	530	0.00
24	A	352	347	4.05
25	A	352	347	4.03
26	A	231	228	0.00
27	A	231	228	0.00
28	A	93	92	7.80
29	A	93	92	7.80
30	A	35i	34i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20120.9 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 19859.3 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 B97D3/6-311+G(3df,2p)

A	B	C
2.66510	0.03708	0.03708

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.679	0.000	-0.001
C2	0.679	0.000	-0.001
C3	-1.897	0.000	-0.000
C4	1.897	0.000	-0.000
C5	-3.349	0.000	0.001
C6	3.349	0.000	0.001
H7	-3.744	0.000	1.024
H8	-3.746	0.886	-0.510
H9	-3.746	-0.886	-0.510
H10	3.744	0.000	1.024
H11	3.746	-0.886	-0.510
H12	3.746	0.886	-0.510

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3589	1.2180	2.5769	2.6693	4.0281	3.2315	3.2320	3.2320	4.5407	4.5415	4.5415
C2	1.3589		2.5769	1.2180	4.0281	2.6693	4.5407	4.5415	4.5415	3.2315	3.2320	3.2320
C3	1.2180	2.5769		3.7949	1.4512	5.2462	2.1118	2.1119	2.1119	5.7338	5.7349	5.7349
C4	2.5769	1.2180	3.7949		5.2462	1.4512	5.7338	5.7349	5.7349	2.1118	2.1119	2.1119
C5	2.6693	4.0281	1.4512	5.2462		6.6974	1.0969	1.0969	1.0969	7.1662	7.1676	7.1676
C6	4.0281	2.6693	5.2462	1.4512	6.6974		7.1662	7.1676	7.1676	1.0969	1.0969	1.0969
H7	3.2315	4.5407	2.1118	5.7338	1.0969	7.1662		1.7715	1.7715	7.4883	7.6964	7.6964
H8	3.2320	4.5415	2.1119	5.7349	1.0969	7.1676	1.7715		1.7715	7.6964	7.6979	7.4913
H9	3.2320	4.5415	2.1119	5.7349	1.0969	7.1676	1.7715	1.7715		7.6964	7.4913	7.6979
H10	4.5407	3.2315	5.7338	2.1118	7.1662	1.0969	7.4883	7.6964	7.6964		1.7715	1.7715
H11	4.5415	3.2320	5.7349	2.1119	7.1676	1.0969	7.6964	7.6979	7.4913	1.7715		1.7715
H12	4.5415	3.2320	5.7349	2.1119	7.1676	1.0969	7.6964	7.4913	7.6979	1.7715	1.7715

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	179.968	C1	C3	C5	179.874
C2	C1	C3	179.968	C2	C4	C6	179.874
C3	C5	H7	111.137	C3	C5	H8	111.140
C3	C5	H9	111.140	C4	C6	H10	111.137
C4	C6	H11	111.140	C4	C6	H12	111.140
H7	C5	H8	107.754	H7	C5	H9	107.754
H8	C5	H9	107.752	H10	C6	H11	107.754
H10	C6	H12	107.754	H11	C6	H12	107.752

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.616
2	C	-0.616
3	C	0.745
4	C	0.745
5	C	-0.507
6	C	-0.507
7	H	0.126
8	H	0.126
9	H	0.126
10	H	0.126
11	H	0.126
12	H	0.126

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	-19.948	0.000	0.000
y	0.000	-36.697	0.000
z	0.000	0.000	-36.697

Traceless
	x	y	z
x	16.749	0.000	0.000
y	0.000	-8.375	0.000
z	0.000	0.000	-8.374

Polar
3z²-r²	-16.749
x²-y²	16.749
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	23.912	0.000	0.000
y	0.000	7.403	0.000
z	0.000	0.000	7.403

<r²> (average value of r²) Å²

<r²>	293.175
(<r²>)^1/2	17.122

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

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

	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 C6H6 (2,4-Hexadiyne)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

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