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-pVDZ

	hartrees
Energy at 0K	-232.058459
Energy at 298.15K	-232.061879
HF Energy	-232.058459
Nuclear repulsion energy	169.815690

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3067	2922	0.00
2	A₁'	2439	2323	0.00
3	A₁'	1429	1361	0.00
4	A₁'	1291	1230	0.00
5	A₁'	563	536	0.00
6	A₁"	62	59	0.00
7	A₂"	3067	2922	60.74
8	A₂"	2314	2204	4.21
9	A₂"	1421	1353	7.17
10	A₂"	963	917	1.68
11	E'	3148	2999	12.87
11	E'	3148	2999	12.81
12	E'	1490	1419	18.51
12	E'	1490	1419	18.46
13	E'	1058	1008	3.01
13	E'	1058	1008	2.99
14	E'	391	373	5.58
14	E'	391	373	5.59
15	E'	104	100	9.04
15	E'	104	99	9.05
16	E"	3148	2999	0.00
16	E"	3148	2999	0.00
17	E"	1490	1419	0.00
17	E"	1490	1419	0.00
18	E"	1055	1005	0.00
18	E"	1055	1005	0.00
19	E"	709	676	0.00
19	E"	709	676	0.00
20	E"	245	233	0.00
20	E"	244	233	0.00

Unscaled Zero Point Vibrational Energy (zpe) 21144.5 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 20142.3 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-pVDZ

A	B	C
2.66213	0.03690	0.03690

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.690
C2	0.000	0.000	-0.690
C3	0.000	0.000	1.902
C4	0.000	0.000	-1.902
C5	0.000	0.000	3.363
C6	0.000	0.000	-3.363
H7	0.000	1.024	3.747
H8	-0.887	-0.512	3.747
H9	0.887	-0.512	3.747
H10	0.000	1.024	-3.747
H11	0.887	-0.512	-3.747
H12	-0.887	-0.512	-3.747

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3805	1.2116	2.5921	2.6724	4.0529	3.2238	3.2238	3.2238	4.5539	4.5539	4.5539
C2	1.3805		2.5921	1.2116	4.0529	2.6724	4.5539	4.5539	4.5539	3.2238	3.2238	3.2238
C3	1.2116	2.5921		3.8038	1.4607	5.2645	2.1102	2.1102	2.1102	5.7410	5.7410	5.7410
C4	2.5921	1.2116	3.8038		5.2645	1.4607	5.7410	5.7410	5.7410	2.1102	2.1102	2.1102
C5	2.6724	4.0529	1.4607	5.2645		6.7252	1.0936	1.0936	1.0936	7.1831	7.1831	7.1831
C6	4.0529	2.6724	5.2645	1.4607	6.7252		7.1831	7.1831	7.1831	1.0936	1.0936	1.0936
H7	3.2238	4.5539	2.1102	5.7410	1.0936	7.1831		1.7733	1.7733	7.4942	7.7012	7.7012
H8	3.2238	4.5539	2.1102	5.7410	1.0936	7.1831	1.7733		1.7733	7.7012	7.7012	7.4942
H9	3.2238	4.5539	2.1102	5.7410	1.0936	7.1831	1.7733	1.7733		7.7012	7.4942	7.7012
H10	4.5539	3.2238	5.7410	2.1102	7.1831	1.0936	7.4942	7.7012	7.7012		1.7733	1.7733
H11	4.5539	3.2238	5.7410	2.1102	7.1831	1.0936	7.7012	7.7012	7.4942	1.7733		1.7733
H12	4.5539	3.2238	5.7410	2.1102	7.1831	1.0936	7.7012	7.4942	7.7012	1.7733	1.7733

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	110.584	C3	C5	H8	110.584
C3	C5	H9	110.584	C4	C6	H10	110.584
C4	C6	H11	110.584	C4	C6	H12	110.584
H7	C5	H8	108.336	H7	C5	H9	108.336
H8	C5	H9	108.336	H10	C6	H11	108.336
H10	C6	H12	108.336	H11	C6	H12	108.336

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.867
2	C	0.867
3	C	-0.490
4	C	-0.490
5	C	-0.955
6	C	-0.955
7	H	0.193
8	H	0.193
9	H	0.193
10	H	0.193
11	H	0.193
12	H	0.193

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	-36.691	0.000	0.000
y	0.000	-36.691	0.000
z	0.000	0.000	-18.798

Traceless
	x	y	z
x	-8.946	0.000	0.000
y	0.000	-8.946	0.000
z	0.000	0.000	17.893

Polar
3z²-r²	35.785
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	5.939	0.000	0.000
y	0.000	5.937	0.000
z	0.000	0.000	20.715

<r²> (average value of r²) Å²

<r²>	294.058
(<r²>)^1/2	17.148

Conformer 2 (D3D)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-232.058439
Energy at 298.15K
HF Energy	-232.058439
Nuclear repulsion energy	169.827441

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-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3146	2997	0.00
2	A	3146	2997	13.00
3	A	3146	2997	0.00
4	A	3146	2996	13.02
5	A	3066	2921	0.00
6	A	3066	2921	61.32
7	A	2439	2323	0.00
8	A	2314	2205	4.29
9	A	1490	1420	18.42
10	A	1490	1420	0.01
11	A	1484	1414	18.63
12	A	1484	1414	0.00
13	A	1428	1361	0.04
14	A	1420	1353	7.00
15	A	1292	1231	0.00
16	A	1058	1008	3.16
17	A	1054	1005	0.00
18	A	1054	1004	3.02
19	A	1051	1001	0.00
20	A	964	919	1.73
21	A	709	675	0.00
22	A	709	675	0.00
23	A	563	536	0.00
24	A	391	373	5.59
25	A	390	371	5.52
26	A	245	234	0.00
27	A	242	230	0.00
28	A	104	99	9.01
29	A	100	96	9.14
30	A	49i	46i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 21072.0 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 20073.2 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 wB97X-D/cc-pVDZ

A	B	C
2.66454	0.03691	0.03691

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.688	0.000	-0.000
C2	0.688	0.000	-0.000
C3	-1.901	0.000	-0.000
C4	1.901	0.000	-0.000
C5	-3.358	0.000	-0.000
C6	3.358	0.000	-0.000
H7	-3.748	0.000	1.022
H8	-3.748	0.886	-0.511
H9	-3.748	-0.886	-0.511
H10	3.748	0.000	1.022
H11	3.748	-0.886	-0.511
H12	3.748	0.886	-0.511

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3768	1.2121	2.5889	2.6696	4.0464	3.2263	3.2262	3.2262	4.5531	4.5530	4.5530
C2	1.3768		2.5889	1.2121	4.0464	2.6696	4.5531	4.5530	4.5530	3.2263	3.2262	3.2262
C3	1.2121	2.5889		3.8010	1.4575	5.2585	2.1119	2.1118	2.1118	5.7407	5.7406	5.7406
C4	2.5889	1.2121	3.8010		5.2585	1.4575	5.7407	5.7406	5.7406	2.1119	2.1118	2.1118
C5	2.6696	4.0464	1.4575	5.2585		6.7161	1.0944	1.0943	1.0943	7.1797	7.1795	7.1795
C6	4.0464	2.6696	5.2585	1.4575	6.7161		7.1797	7.1795	7.1795	1.0944	1.0943	1.0943
H7	3.2263	4.5531	2.1119	5.7407	1.0944	7.1797		1.7706	1.7706	7.4969	7.7030	7.7030
H8	3.2262	4.5530	2.1118	5.7406	1.0943	7.1795	1.7706		1.7712	7.7030	7.7030	7.4966
H9	3.2262	4.5530	2.1118	5.7406	1.0943	7.1795	1.7706	1.7712		7.7030	7.4966	7.7030
H10	4.5531	3.2263	5.7407	2.1119	7.1797	1.0944	7.4969	7.7030	7.7030		1.7706	1.7706
H11	4.5530	3.2262	5.7406	2.1118	7.1795	1.0943	7.7030	7.7030	7.4966	1.7706		1.7712
H12	4.5530	3.2262	5.7406	2.1118	7.1795	1.0943	7.7030	7.4966	7.7030	1.7706	1.7712

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	179.999	C1	C3	C5	179.999
C2	C1	C3	179.999	C2	C4	C6	179.999
C3	C5	H7	110.902	C3	C5	H8	110.894
C3	C5	H9	110.894	C4	C6	H10	110.902
C4	C6	H11	110.894	C4	C6	H12	110.894
H7	C5	H8	107.990	H7	C5	H9	107.990
H8	C5	H9	108.047	H10	C6	H11	107.990
H10	C6	H12	107.990	H11	C6	H12	108.047

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.869
2	C	0.869
3	C	-0.490
4	C	-0.490
5	C	-0.957
6	C	-0.957
7	H	0.193
8	H	0.193
9	H	0.193
10	H	0.193
11	H	0.193
12	H	0.193

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	0.002	0.002
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-18.778	0.000	0.000
y	0.000	-36.693	0.000
z	0.000	0.000	-36.699

Traceless
	x	y	z
x	17.918	0.000	0.000
y	0.000	-8.954	0.000
z	0.000	0.000	-8.964

Polar
3z²-r²	-17.927
x²-y²	17.915
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	20.729	0.000	0.000
y	0.000	5.938	0.000
z	0.000	0.000	5.936

<r²> (average value of r²) Å²

<r²>	294.043
(<r²>)^1/2	17.148

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

using model chemistry: wB97X-D/cc-pVDZ

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-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

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