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/cc-pVTZ

	hartrees
Energy at 0K	-232.062748
Energy at 298.15K
HF Energy	-232.062748
Nuclear repulsion energy	170.057911

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2963	2922	0.00
2	A₁'	2295	2263	0.00
3	A₁'	1386	1367	0.00
4	A₁'	1280	1262	0.00
5	A₁'	553	545	0.00
6	A₁"	36i	35i	0.00
7	A₂"	2962	2921	93.42
8	A₂"	2203	2173	4.83
9	A₂"	1379	1360	20.76
10	A₂"	940	927	4.90
11	E'	3020	2978	21.17
11	E'	3020	2978	21.18
12	E'	1443	1422	13.39
12	E'	1443	1422	13.39
13	E'	1025	1011	2.36
13	E'	1025	1011	2.37
14	E'	351	346	4.62
14	E'	351	346	4.62
15	E'	94	93	7.31
15	E'	94	93	7.31
16	E"	3021	2978	0.00
16	E"	3021	2978	0.00
17	E"	1443	1422	0.00
17	E"	1443	1422	0.00
18	E"	1019	1005	0.00
18	E"	1019	1005	0.00
19	E"	491	484	0.00
19	E"	491	484	0.00
20	E"	232	228	0.00
20	E"	232	228	0.00

Unscaled Zero Point Vibrational Energy (zpe) 20100.5 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19819.0 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/cc-pVTZ

A	B	C
2.66322	0.03707	0.03707

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.680
C2	0.000	0.000	-0.680
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	-0.512	3.745
H9	0.886	-0.512	3.745
H10	0.000	1.023	-3.745
H11	0.886	-0.512	-3.745
H12	-0.886	-0.512	-3.745

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3593	1.2181	2.5774	2.6695	4.0288	3.2313	3.2313	3.2313	4.5411	4.5411	4.5411
C2	1.3593		2.5774	1.2181	4.0288	2.6695	4.5411	4.5411	4.5411	3.2313	3.2313	3.2313
C3	1.2181	2.5774		3.7956	1.4514	5.2469	2.1114	2.1114	2.1114	5.7345	5.7345	5.7345
C4	2.5774	1.2181	3.7956		5.2469	1.4514	5.7345	5.7345	5.7345	2.1114	2.1114	2.1114
C5	2.6695	4.0288	1.4514	5.2469		6.6983	1.0969	1.0969	1.0969	7.1673	7.1673	7.1673
C6	4.0288	2.6695	5.2469	1.4514	6.6983		7.1673	7.1673	7.1673	1.0969	1.0969	1.0969
H7	3.2313	4.5411	2.1114	5.7345	1.0969	7.1673		1.7721	1.7721	7.4894	7.6962	7.6962
H8	3.2313	4.5411	2.1114	5.7345	1.0969	7.1673	1.7721		1.7721	7.6962	7.6962	7.4894
H9	3.2313	4.5411	2.1114	5.7345	1.0969	7.1673	1.7721	1.7721		7.6962	7.4894	7.6962
H10	4.5411	3.2313	5.7345	2.1114	7.1673	1.0969	7.4894	7.6962	7.6962		1.7721	1.7721
H11	4.5411	3.2313	5.7345	2.1114	7.1673	1.0969	7.6962	7.6962	7.4894	1.7721		1.7721
H12	4.5411	3.2313	5.7345	2.1114	7.1673	1.0969	7.6962	7.4894	7.6962	1.7721	1.7721

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	110.762	C3	C5	H8	110.762
C3	C5	H9	110.762	C4	C6	H10	110.762
C4	C6	H11	110.762	C4	C6	H12	110.762
H7	C5	H8	108.150	H7	C5	H9	108.150
H8	C5	H9	108.150	H10	C6	H11	108.150
H10	C6	H12	108.150	H11	C6	H12	108.150

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.443
2	C	0.443
3	C	-0.474
4	C	-0.474
5	C	-0.288
6	C	-0.288
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106
12	H	0.106

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	-36.491	0.000	0.000
y	0.000	-36.491	0.000
z	0.000	0.000	-19.706

Traceless
	x	y	z
x	-8.392	0.000	0.000
y	0.000	-8.392	0.000
z	0.000	0.000	16.784

Polar
3z²-r²	33.568
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	6.599	0.000	0.000
y	0.000	6.599	0.000
z	0.000	0.000	23.248

<r²> (average value of r²) Å²

<r²>	293.079
(<r²>)^1/2	17.120

Conformer 2 (D3D)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-232.062749
Energy at 298.15K
HF Energy	-232.062749
Nuclear repulsion energy	170.068336

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3020	2978	0.00
2	A	3020	2978	21.24
3	A	2963	2922	0.00
4	A	2296	2264	0.00
5	A	1443	1422	13.41
6	A	1442	1422	0.00
7	A	1386	1367	0.00
8	A	1280	1262	0.00
9	A	1025	1010	2.37
10	A	1019	1005	0.00
11	A	553	545	0.00
12	A	491	484	0.00
13	A	350	345	4.61
14	A	232	228	0.00
15	A	93	92	7.29
16	A	39i	38i	0.00
17	B	3020	2978	0.00
18	B	3020	2978	21.25
19	B	2962	2921	93.65
20	B	2204	2174	4.85
21	B	1443	1422	0.00
22	B	1442	1422	13.39
23	B	1379	1360	20.72
24	B	1025	1011	2.38
25	B	1019	1004	0.00
26	B	941	927	4.93
27	B	491	484	0.00
28	B	350	346	4.63
29	B	231	228	0.00
30	B	93	92	7.30

Unscaled Zero Point Vibrational Energy (zpe) 20098.2 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 19816.9 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 B97D3/cc-pVTZ

A	B	C
2.66395	0.03708	0.03708

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

Geometric Data calculated at B97D3/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		1.3594	1.2180	2.5774	2.6691	4.0286	3.2309	3.2315	3.2315	4.5406	4.5416	4.5416
C2	1.3594		2.5774	1.2180	4.0286	2.6691	4.5406	4.5416	4.5416	3.2309	3.2315	3.2315
C3	1.2180	2.5774		3.7954	1.4512	5.2465	2.1114	2.1115	2.1115	5.7336	5.7349	5.7349
C4	2.5774	1.2180	3.7954		5.2465	1.4512	5.7336	5.7349	5.7349	2.1114	2.1115	2.1115
C5	2.6691	4.0286	1.4512	5.2465		6.6977	1.0969	1.0969	1.0969	7.1658	7.1676	7.1676
C6	4.0286	2.6691	5.2465	1.4512	6.6977		7.1658	7.1676	7.1676	1.0969	1.0969	1.0969
H7	3.2309	4.5406	2.1114	5.7336	1.0969	7.1658		1.7718	1.7718	7.4870	7.6957	7.6957
H8	3.2315	4.5416	2.1115	5.7349	1.0969	7.1676	1.7718		1.7718	7.6957	7.6976	7.4909
H9	3.2315	4.5416	2.1115	5.7349	1.0969	7.1676	1.7718	1.7718		7.6957	7.4909	7.6976
H10	4.5406	3.2309	5.7336	2.1114	7.1658	1.0969	7.4870	7.6957	7.6957		1.7718	1.7718
H11	4.5416	3.2315	5.7349	2.1115	7.1676	1.0969	7.6957	7.6976	7.4909	1.7718		1.7718
H12	4.5416	3.2315	5.7349	2.1115	7.1676	1.0969	7.6957	7.4909	7.6976	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	179.952	C1	C3	C5	179.842
C2	C1	C3	179.952	C2	C4	C6	179.842
C3	C5	H7	111.113	C3	C5	H8	111.117
C3	C5	H9	111.117	C4	C6	H10	111.113
C4	C6	H11	111.117	C4	C6	H12	111.117
H7	C5	H8	107.780	H7	C5	H9	107.780
H8	C5	H9	107.775	H10	C6	H11	107.780
H10	C6	H12	107.780	H11	C6	H12	107.775

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.443
2	C	0.443
3	C	-0.474
4	C	-0.474
5	C	-0.288
6	C	-0.288
7	H	0.106
8	H	0.106
9	H	0.106
10	H	0.106
11	H	0.106
12	H	0.106

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	-36.491	0.000	0.000
y	0.000	-19.705	0.000
z	0.000	0.000	-36.491

Traceless
	x	y	z
x	-8.393	0.000	0.000
y	0.000	16.786	0.000
z	0.000	0.000	-8.393

Polar
3z²-r²	-16.785
x²-y²	-16.786
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	6.598	0.000	0.000
y	0.000	23.246	0.000
z	0.000	0.000	6.599

<r²> (average value of r²) Å²

<r²>	293.052
(<r²>)^1/2	17.119

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

using model chemistry: B97D3/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/cc-pVTZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

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