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 B97D3/6-31G*

	hartrees
Energy at 0K	-231.976072
Energy at 298.15K
HF Energy	-231.976072
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2969	2911	0.00
2	A₁'	2308	2263	0.00
3	A₁'	1412	1385	0.00
4	A₁'	1293	1268	0.00
5	A₁'	557	546	0.00
6	A₁"	40i	39i	0.00
7	A₂"	2968	2910	112.41
8	A₂"	2214	2171	2.77
9	A₂"	1405	1377	37.31
10	A₂"	948	929	1.97
11	E'	3034	2974	29.47
11	E'	3034	2974	29.47
12	E'	1473	1444	11.69
12	E'	1473	1444	11.69
13	E'	1038	1018	5.96
13	E'	1038	1018	5.96
14	E'	334	328	4.13
14	E'	334	328	4.13
15	E'	99	97	5.99
15	E'	99	97	5.99
16	E"	3034	2974	0.00
16	E"	3034	2974	0.00
17	E"	1473	1444	0.00
17	E"	1473	1444	0.00
18	E"	1033	1013	0.00
18	E"	1033	1013	0.00
19	E"	600	588	0.00
19	E"	600	588	0.00
20	E"	223	218	0.00
20	E"	223	218	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20357.5 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19958.5 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 B97D3/6-31G*

A	B	C
2.64455	0.03670	0.03670

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

Geometric Data calculated at B97D3/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.682
C2	0.000	0.000	-0.682
C3	0.000	0.000	1.908
C4	0.000	0.000	-1.908
C5	0.000	0.000	3.365
C6	0.000	0.000	-3.365
H7	0.000	1.027	3.766
H8	-0.889	-0.513	3.766
H9	0.889	-0.513	3.766
H10	0.000	1.027	-3.766
H11	0.889	-0.513	-3.766
H12	-0.889	-0.513	-3.766

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3639	1.2263	2.5903	2.6835	4.0474	3.2500	3.2500	3.2500	4.5645	4.5645	4.5645
C2	1.3639		2.5903	1.2263	4.0474	2.6835	4.5645	4.5645	4.5645	3.2500	3.2500	3.2500
C3	1.2263	2.5903		3.8166	1.4571	5.2737	2.1222	2.1222	2.1222	5.7660	5.7660	5.7660
C4	2.5903	1.2263	3.8166		5.2737	1.4571	5.7660	5.7660	5.7660	2.1222	2.1222	2.1222
C5	2.6835	4.0474	1.4571	5.2737		6.7309	1.1019	1.1019	1.1019	7.2045	7.2045	7.2045
C6	4.0474	2.6835	5.2737	1.4571	6.7309		7.2045	7.2045	7.2045	1.1019	1.1019	1.1019
H7	3.2500	4.5645	2.1222	5.7660	1.1019	7.2045		1.7783	1.7783	7.5312	7.7383	7.7383
H8	3.2500	4.5645	2.1222	5.7660	1.1019	7.2045	1.7783		1.7783	7.7383	7.7383	7.5312
H9	3.2500	4.5645	2.1222	5.7660	1.1019	7.2045	1.7783	1.7783		7.7383	7.5312	7.7383
H10	4.5645	3.2500	5.7660	2.1222	7.2045	1.1019	7.5312	7.7383	7.7383		1.7783	1.7783
H11	4.5645	3.2500	5.7660	2.1222	7.2045	1.1019	7.7383	7.7383	7.5312	1.7783		1.7783
H12	4.5645	3.2500	5.7660	2.1222	7.2045	1.1019	7.7383	7.5312	7.7383	1.7783	1.7783

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	110.937	C3	C5	H8	110.937
C3	C5	H9	110.937	C4	C6	H10	110.937
C4	C6	H11	110.937	C4	C6	H12	110.937
H7	C5	H8	107.967	H7	C5	H9	107.967
H8	C5	H9	107.967	H10	C6	H11	107.967
H10	C6	H12	107.967	H11	C6	H12	107.967

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.676
2	C	0.676
3	C	-0.673
4	C	-0.673
5	C	-0.572
6	C	-0.572
7	H	0.190
8	H	0.190
9	H	0.190
10	H	0.190
11	H	0.190
12	H	0.190

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	-35.645	0.000	0.000
y	0.000	-35.645	0.000
z	0.000	0.000	-19.191

Traceless
	x	y	z
x	-8.227	0.000	0.000
y	0.000	-8.227	0.000
z	0.000	0.000	16.454

Polar
3z²-r²	32.909
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	4.963	0.000	0.000
y	0.000	4.963	0.000
z	0.000	0.000	21.856

<r²> (average value of r²) Å²

<r²>	295.433
(<r²>)^1/2	17.188

Conformer 2 (D3D)

Jump to S1C1

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-231.976072
Energy at 298.15K
HF Energy	-231.976072
Nuclear repulsion energy

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 B97D3/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3033	2974	0.00
2	A	3033	2974	0.00
3	A	3033	2974	29.53
4	A	3033	2974	29.51
5	A	2969	2911	0.00
6	A	2968	2910	112.56
7	A	2309	2264	0.00
8	A	2215	2171	2.78
9	A	1473	1444	0.00
10	A	1473	1444	0.00
11	A	1473	1444	11.69
12	A	1473	1444	11.71
13	A	1412	1385	0.00
14	A	1405	1378	37.25
15	A	1293	1268	0.00
16	A	1038	1018	5.98
17	A	1038	1017	5.97
18	A	1033	1013	0.00
19	A	1033	1012	0.00
20	A	948	930	1.99
21	A	600	588	0.00
22	A	600	588	0.00
23	A	557	546	0.00
24	A	334	328	4.14
25	A	334	327	4.14
26	A	223	218	0.00
27	A	222	218	0.00
28	A	99	97	5.98
29	A	99	97	5.99
30	A	42i	41i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20356.2 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 19957.2 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 B97D3/6-31G*

A	B	C
2.64526	0.03671	0.03671

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.682	0.000	-0.000
C2	0.682	0.000	-0.000
C3	-1.908	0.000	-0.000
C4	1.908	0.000	-0.000
C5	-3.365	0.000	0.000
C6	3.365	0.000	0.000
H7	-3.765	0.000	1.027
H8	-3.766	0.889	-0.513
H9	-3.766	-0.889	-0.513
H10	3.765	0.000	1.027
H11	3.766	-0.889	-0.513
H12	3.766	0.889	-0.513

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3640	1.2262	2.5902	2.6831	4.0471	3.2499	3.2501	3.2501	4.5644	4.5647	4.5647
C2	1.3640		2.5902	1.2262	4.0471	2.6831	4.5644	4.5647	4.5647	3.2499	3.2501	3.2501
C3	1.2262	2.5902		3.8164	1.4569	5.2733	2.1222	2.1223	2.1223	5.7657	5.7661	5.7661
C4	2.5902	1.2262	3.8164		5.2733	1.4569	5.7657	5.7661	5.7661	2.1222	2.1223	2.1223
C5	2.6831	4.0471	1.4569	5.2733		6.7302	1.1019	1.1020	1.1020	7.2039	7.2045	7.2045
C6	4.0471	2.6831	5.2733	1.4569	6.7302		7.2039	7.2045	7.2045	1.1019	1.1020	1.1020
H7	3.2499	4.5644	2.1222	5.7657	1.1019	7.2039		1.7781	1.7781	7.5304	7.7381	7.7381
H8	3.2501	4.5647	2.1223	5.7661	1.1020	7.2045	1.7781		1.7781	7.7381	7.7388	7.5317
H9	3.2501	4.5647	2.1223	5.7661	1.1020	7.2045	1.7781	1.7781		7.7381	7.5317	7.7388
H10	4.5644	3.2499	5.7657	2.1222	7.2039	1.1019	7.5304	7.7381	7.7381		1.7781	1.7781
H11	4.5647	3.2501	5.7661	2.1223	7.2045	1.1020	7.7381	7.7388	7.5317	1.7781		1.7781
H12	4.5647	3.2501	5.7661	2.1223	7.2045	1.1020	7.7381	7.5317	7.7388	1.7781	1.7781

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	179.982	C1	C3	C5	179.936
C2	C1	C3	179.982	C2	C4	C6	179.936
C3	C5	H7	111.291	C3	C5	H8	111.292
C3	C5	H9	111.292	C4	C6	H10	111.291
C4	C6	H11	111.292	C4	C6	H12	111.292
H7	C5	H8	107.592	H7	C5	H9	107.592
H8	C5	H9	107.591	H10	C6	H11	107.592
H10	C6	H12	107.592	H11	C6	H12	107.591

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.678
2	C	0.678
3	C	-0.674
4	C	-0.674
5	C	-0.573
6	C	-0.573
7	H	0.190
8	H	0.190
9	H	0.190
10	H	0.190
11	H	0.190
12	H	0.190

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	0.001	0.001
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-19.191	0.000	0.000
y	0.000	-35.646	0.000
z	0.000	0.000	-35.646

Traceless
	x	y	z
x	16.455	0.000	0.000
y	0.000	-8.227	0.000
z	0.000	0.000	-8.228

Polar
3z²-r²	-16.455
x²-y²	16.455
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	21.856	0.000	0.000
y	0.000	4.962	0.000
z	0.000	0.000	4.962

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

using model chemistry: B97D3/6-31G*

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: B97D3/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

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