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 wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-232.126004
Energy at 298.15K	-232.129237
HF Energy	-232.126004
Nuclear repulsion energy	170.695691

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3060	2925	0.00
2	A₁'	2434	2326	0.00
3	A₁'	1425	1362	0.00
4	A₁'	1286	1230	0.00
5	A₁'	560	536	0.00
6	A₁"	69	66	0.00
7	A₂"	3059	2925	49.77
8	A₂"	2311	2209	7.47
9	A₂"	1417	1355	8.80
10	A₂"	960	918	2.85
11	E'	3131	2994	11.56
11	E'	3131	2994	11.47
12	E'	1485	1420	17.27
12	E'	1485	1420	17.17
13	E'	1059	1013	2.11
13	E'	1059	1013	2.12
14	E'	390	373	4.57
14	E'	390	373	4.57
15	E'	97	92	7.56
15	E'	97	92	7.57
16	E"	3132	2994	0.00
16	E"	3131	2994	0.00
17	E"	1485	1420	0.00
17	E"	1485	1420	0.00
18	E"	1054	1007	0.00
18	E"	1054	1007	0.00
19	E"	537	514	0.00
19	E"	537	514	0.00
20	E"	249	238	0.00
20	E"	249	238	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20910.4 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19990.3 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 wB97X-D/cc-pVTZ

A	B	C
2.68118	0.03730	0.03730

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.687
C2	0.000	0.000	-0.687
C3	0.000	0.000	1.889
C4	0.000	0.000	-1.889
C5	0.000	0.000	3.344
C6	0.000	0.000	-3.344
H7	0.000	1.020	3.726
H8	-0.884	-0.510	3.726
H9	0.884	-0.510	3.726
H10	0.000	1.020	-3.726
H11	0.884	-0.510	-3.726
H12	-0.884	-0.510	-3.726

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3747	1.2014	2.5761	2.6565	4.0312	3.2057	3.2057	3.2057	4.5300	4.5300	4.5300
C2	1.3747		2.5761	1.2014	4.0312	2.6565	4.5300	4.5300	4.5300	3.2057	3.2057	3.2057
C3	1.2014	2.5761		3.7775	1.4551	5.2326	2.1018	2.1018	2.1018	5.7070	5.7070	5.7070
C4	2.5761	1.2014	3.7775		5.2326	1.4551	5.7070	5.7070	5.7070	2.1018	2.1018	2.1018
C5	2.6565	4.0312	1.4551	5.2326		6.6877	1.0897	1.0897	1.0897	7.1433	7.1433	7.1433
C6	4.0312	2.6565	5.2326	1.4551	6.6877		7.1433	7.1433	7.1433	1.0897	1.0897	1.0897
H7	3.2057	4.5300	2.1018	5.7070	1.0897	7.1433		1.7674	1.7674	7.4525	7.6592	7.6592
H8	3.2057	4.5300	2.1018	5.7070	1.0897	7.1433	1.7674		1.7674	7.6592	7.6592	7.4525
H9	3.2057	4.5300	2.1018	5.7070	1.0897	7.1433	1.7674	1.7674		7.6592	7.4525	7.6592
H10	4.5300	3.2057	5.7070	2.1018	7.1433	1.0897	7.4525	7.6592	7.6592		1.7674	1.7674
H11	4.5300	3.2057	5.7070	2.1018	7.1433	1.0897	7.6592	7.6592	7.4525	1.7674		1.7674
H12	4.5300	3.2057	5.7070	2.1018	7.1433	1.0897	7.6592	7.4525	7.6592	1.7674	1.7674

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	110.544	C3	C5	H8	110.544
C3	C5	H9	110.544	C4	C6	H10	110.544
C4	C6	H11	110.544	C4	C6	H12	110.544
H7	C5	H8	108.378	H7	C5	H9	108.378
H8	C5	H9	108.378	H10	C6	H11	108.378
H10	C6	H12	108.378	H11	C6	H12	108.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.475
2	C	0.475
3	C	-0.526
4	C	-0.526
5	C	-0.261
6	C	-0.261
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.104

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	-36.394	0.000	0.000
y	0.000	-36.394	0.000
z	0.000	0.000	-19.005

Traceless
	x	y	z
x	-8.695	0.000	0.000
y	0.000	-8.695	0.000
z	0.000	0.000	17.389

Polar
3z²-r²	34.779
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	6.447	0.000	0.000
y	0.000	6.446	0.000
z	0.000	0.000	20.638

<r²> (average value of r²) Å²

<r²>	291.100
(<r²>)^1/2	17.062

Conformer 2 (D3D)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-232.125980
Energy at 298.15K
HF Energy	-232.125980
Nuclear repulsion energy	170.703856

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 wB97X-D/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3131	2994	0.00
2	A	3131	2993	11.69
3	A	3129	2992	0.01
4	A	3129	2992	11.62
5	A	3059	2925	0.00
6	A	3059	2925	50.17
7	A	2434	2327	0.00
8	A	2312	2210	7.54
9	A	1486	1421	17.09
10	A	1486	1420	0.02
11	A	1479	1413	17.37
12	A	1478	1413	0.00
13	A	1423	1360	0.04
14	A	1415	1353	8.62
15	A	1286	1230	0.00
16	A	1059	1012	2.27
17	A	1054	1008	2.05
18	A	1053	1007	0.00
19	A	1049	1002	0.00
20	A	961	919	2.90
21	A	560	536	0.00
22	A	537	514	0.00
23	A	537	513	0.00
24	A	390	373	4.59
25	A	388	371	4.50
26	A	250	239	0.00
27	A	246	235	0.00
28	A	96	92	7.53
29	A	92	88	7.65
30	A	55i	53i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20827.3 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 19910.9 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 wB97X-D/cc-pVTZ

A	B	C
2.68312	0.03730	0.03730

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

Geometric Data calculated at wB97X-D/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.685	0.000	0.000
C2	0.685	0.000	0.000
C3	-1.887	0.000	0.000
C4	1.887	0.000	0.000
C5	-3.339	0.000	-0.000
C6	3.339	0.000	-0.000
H7	-3.728	-0.000	1.018
H8	-3.727	0.883	-0.510
H9	-3.727	-0.883	-0.510
H10	3.728	0.000	1.018
H11	3.727	-0.883	-0.510
H12	3.727	0.883	-0.510

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3705	1.2019	2.5724	2.6536	4.0240	3.2084	3.2080	3.2080	4.5289	4.5284	4.5284
C2	1.3705		2.5724	1.2019	4.0240	2.6536	4.5289	4.5284	4.5284	3.2084	3.2080	3.2080
C3	1.2019	2.5724		3.7743	1.4517	5.2260	2.1035	2.1033	2.1033	5.7065	5.7059	5.7059
C4	2.5724	1.2019	3.7743		5.2260	1.4517	5.7065	5.7059	5.7059	2.1035	2.1033	2.1033
C5	2.6536	4.0240	1.4517	5.2260		6.6776	1.0906	1.0905	1.0905	7.1396	7.1388	7.1388
C6	4.0240	2.6536	5.2260	1.4517	6.6776		7.1396	7.1388	7.1388	1.0906	1.0905	1.0905
H7	3.2084	4.5289	2.1035	5.7065	1.0906	7.1396		1.7647	1.7647	7.4555	7.6607	7.6607
H8	3.2080	4.5284	2.1033	5.7059	1.0905	7.1388	1.7647		1.7655	7.6607	7.6601	7.4538
H9	3.2080	4.5284	2.1033	5.7059	1.0905	7.1388	1.7647	1.7655		7.6607	7.4538	7.6601
H10	4.5289	3.2084	5.7065	2.1035	7.1396	1.0906	7.4555	7.6607	7.6607		1.7647	1.7647
H11	4.5284	3.2080	5.7059	2.1033	7.1388	1.0905	7.6607	7.6601	7.4538	1.7647		1.7655
H12	4.5284	3.2080	5.7059	2.1033	7.1388	1.0905	7.6607	7.4538	7.6601	1.7647	1.7655

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	179.994	C1	C3	C5	179.983
C2	C1	C3	179.994	C2	C4	C6	179.983
C3	C5	H7	110.872	C3	C5	H8	110.860
C3	C5	H9	110.860	C4	C6	H10	110.872
C4	C6	H11	110.860	C4	C6	H12	110.860
H7	C5	H8	108.020	H7	C5	H9	108.020
H8	C5	H9	108.090	H10	C6	H11	108.020
H10	C6	H12	108.020	H11	C6	H12	108.090

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.473
2	C	0.473
3	C	-0.523
4	C	-0.523
5	C	-0.262
6	C	-0.262
7	H	0.104
8	H	0.104
9	H	0.104
10	H	0.104
11	H	0.104
12	H	0.104

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	-18.990	0.000	0.000
y	0.000	-36.394	0.000
z	0.000	0.000	-36.401

Traceless
	x	y	z
x	17.407	0.000	0.000
y	0.000	-8.698	0.000
z	0.000	0.000	-8.709

Polar
3z²-r²	-17.418
x²-y²	17.403
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	20.641	0.000	0.000
y	0.000	6.447	0.000
z	0.000	0.000	6.445

<r²> (average value of r²) Å²

<r²>	291.095
(<r²>)^1/2	17.062

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

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