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 HF/Def2TZVPP

	hartrees
Energy at 0K	-230.680015
Energy at 298.15K
HF Energy	-230.680015
Nuclear repulsion energy	171.148701

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3177	2880	0.00
2	A₁'	2590	2347	0.00
3	A₁'	1539	1395	0.00
4	A₁'	1312	1189	0.00
5	A₁'	574	520	0.00
6	A₁"	16i	14i	0.00
7	A₂"	3177	2879	60.63
8	A₂"	2456	2226	3.02
9	A₂"	1534	1390	19.39
10	A₂"	983	891	0.21
11	E'	3240	2937	23.53
11	E'	3240	2937	23.53
12	E'	1596	1446	15.35
12	E'	1596	1446	15.35
13	E'	1152	1045	0.28
13	E'	1152	1045	0.28
14	E'	443	401	3.77
14	E'	443	401	3.77
15	E'	108	98	7.92
15	E'	108	98	7.93
16	E"	3240	2937	0.00
16	E"	3240	2937	0.00
17	E"	1596	1446	0.00
17	E"	1596	1446	0.00
18	E"	1147	1040	0.00
18	E"	1147	1040	0.00
19	E"	610	553	0.00
19	E"	610	553	0.00
20	E"	277	251	0.00
20	E"	277	251	0.00

Unscaled Zero Point Vibrational Energy (zpe) 22071.6 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 20005.7 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 HF/Def2TZVPP

A	B	C
2.71213	0.03741	0.03741

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.693
C2	0.000	0.000	-0.693
C3	0.000	0.000	1.876
C4	0.000	0.000	-1.876
C5	0.000	0.000	3.339
C6	0.000	0.000	-3.339
H7	0.000	1.014	3.716
H8	-0.878	-0.507	3.716
H9	0.878	-0.507	3.716
H10	0.000	1.014	-3.716
H11	0.878	-0.507	-3.716
H12	-0.878	-0.507	-3.716

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3855	1.1837	2.5691	2.6460	4.0315	3.1890	3.1890	3.1890	4.5240	4.5240	4.5240
C2	1.3855		2.5691	1.1837	4.0315	2.6460	4.5240	4.5240	4.5240	3.1890	3.1890	3.1890
C3	1.1837	2.5691		3.7528	1.4623	5.2151	2.1008	2.1008	2.1008	5.6838	5.6838	5.6838
C4	2.5691	1.1837	3.7528		5.2151	1.4623	5.6838	5.6838	5.6838	2.1008	2.1008	2.1008
C5	2.6460	4.0315	1.4623	5.2151		6.6775	1.0820	1.0820	1.0820	7.1274	7.1274	7.1274
C6	4.0315	2.6460	5.2151	1.4623	6.6775		7.1274	7.1274	7.1274	1.0820	1.0820	1.0820
H7	3.1890	4.5240	2.1008	5.6838	1.0820	7.1274		1.7564	1.7564	7.4324	7.6371	7.6371
H8	3.1890	4.5240	2.1008	5.6838	1.0820	7.1274	1.7564		1.7564	7.6371	7.6371	7.4324
H9	3.1890	4.5240	2.1008	5.6838	1.0820	7.1274	1.7564	1.7564		7.6371	7.4324	7.6371
H10	4.5240	3.1890	5.6838	2.1008	7.1274	1.0820	7.4324	7.6371	7.6371		1.7564	1.7564
H11	4.5240	3.1890	5.6838	2.1008	7.1274	1.0820	7.6371	7.6371	7.4324	1.7564		1.7564
H12	4.5240	3.1890	5.6838	2.1008	7.1274	1.0820	7.6371	7.4324	7.6371	1.7564	1.7564

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	110.417	C3	C5	H8	110.417
C3	C5	H9	110.417	C4	C6	H10	110.417
C4	C6	H11	110.417	C4	C6	H12	110.417
H7	C5	H8	108.509	H7	C5	H9	108.509
H8	C5	H9	108.509	H10	C6	H11	108.509
H10	C6	H12	108.509	H11	C6	H12	108.509

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.045
2	C	-0.045
3	C	-0.004
4	C	-0.004
5	C	-0.241
6	C	-0.241
7	H	0.097
8	H	0.097
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.097

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	-37.058	0.000	0.000
y	0.000	-37.058	0.000
z	0.000	0.000	-19.617

Traceless
	x	y	z
x	-8.721	0.000	0.000
y	0.000	-8.721	0.000
z	0.000	0.000	17.441

Polar
3z²-r²	34.882
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	6.452	0.000	0.000
y	0.000	6.452	0.000
z	0.000	0.000	18.474

<r²> (average value of r²) Å²

<r²>	290.617
(<r²>)^1/2	17.047

Conformer 2 (D3D)

Jump to S1C1

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-230.680014
Energy at 298.15K
HF Energy	-230.680014
Nuclear repulsion energy	171.158723

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3240	2937	0.00
2	A	3240	2937	0.00
3	A	3240	2937	23.63
4	A	3240	2937	23.63
5	A	3178	2880	0.00
6	A	3177	2880	60.82
7	A	2589	2347	0.00
8	A	2456	2226	3.07
9	A	1596	1446	15.38
10	A	1596	1446	15.38
11	A	1596	1446	0.00
12	A	1596	1446	0.00
13	A	1540	1396	0.00
14	A	1534	1391	19.39
15	A	1313	1190	0.00
16	A	1152	1044	0.29
17	A	1152	1044	0.29
18	A	1147	1040	0.00
19	A	1147	1040	0.00
20	A	985	893	0.19
21	A	611	553	0.00
22	A	611	553	0.00
23	A	574	521	0.00
24	A	443	402	3.76
25	A	443	402	3.76
26	A	276	251	0.00
27	A	276	251	0.00
28	A	107	97	7.95
29	A	107	97	7.95
30	A	40i	36i	0.00

Unscaled Zero Point Vibrational Energy (zpe) 22060.2 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 19995.4 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 HF/Def2TZVPP

A	B	C
2.71424	0.03741	0.03741

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.691
C2	0.000	0.000	-0.691
C3	0.000	0.000	1.873
C4	0.000	0.000	-1.873
C5	0.000	0.000	3.333
C6	0.000	0.000	-3.333
H7	-1.013	0.000	3.715
H8	0.506	-0.877	3.715
H9	0.506	0.877	3.715
H10	-1.013	-0.000	-3.715
H11	0.506	0.877	-3.715
H12	0.506	-0.877	-3.715

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3824	1.1817	2.5641	2.6414	4.0238	3.1888	3.1888	3.1888	4.5210	4.5210	4.5210
C2	1.3824		2.5641	1.1817	4.0238	2.6414	4.5210	4.5210	4.5210	3.1888	3.1888	3.1888
C3	1.1817	2.5641		3.7458	1.4597	5.2055	2.1020	2.1020	2.1020	5.6788	5.6788	5.6788
C4	2.5641	1.1817	3.7458		5.2055	1.4597	5.6788	5.6788	5.6788	2.1020	2.1020	2.1020
C5	2.6414	4.0238	1.4597	5.2055		6.6651	1.0824	1.0824	1.0824	7.1199	7.1199	7.1199
C6	4.0238	2.6414	5.2055	1.4597	6.6651		7.1199	7.1199	7.1199	1.0824	1.0824	1.0824
H7	3.1888	4.5210	2.1020	5.6788	1.0824	7.1199		1.7540	1.7540	7.4298	7.6340	7.6340
H8	3.1888	4.5210	2.1020	5.6788	1.0824	7.1199	1.7540		1.7540	7.6340	7.6340	7.4298
H9	3.1888	4.5210	2.1020	5.6788	1.0824	7.1199	1.7540	1.7540		7.6340	7.4298	7.6340
H10	4.5210	3.1888	5.6788	2.1020	7.1199	1.0824	7.4298	7.6340	7.6340		1.7540	1.7540
H11	4.5210	3.1888	5.6788	2.1020	7.1199	1.0824	7.6340	7.6340	7.4298	1.7540		1.7540
H12	4.5210	3.1888	5.6788	2.1020	7.1199	1.0824	7.6340	7.4298	7.6340	1.7540	1.7540

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	180.000	C1	C3	C5	180.000
C2	C1	C3	180.000	C2	C4	C6	180.000
C3	C5	H7	110.684	C3	C5	H8	110.684
C3	C5	H9	110.684	C4	C6	H10	110.684
C4	C6	H11	110.684	C4	C6	H12	110.684
H7	C5	H8	108.232	H7	C5	H9	108.232
H8	C5	H9	108.232	H10	C6	H11	108.232
H10	C6	H12	108.232	H11	C6	H12	108.232

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.045
2	C	-0.045
3	C	-0.004
4	C	-0.004
5	C	-0.241
6	C	-0.241
7	H	0.097
8	H	0.097
9	H	0.097
10	H	0.097
11	H	0.097
12	H	0.097

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	-37.061	-0.001	0.024
y	-0.001	-37.037	-0.649
z	0.024	-0.649	-19.632

Traceless
	x	y	z
x	-8.726	-0.001	0.024
y	-0.001	-8.690	-0.649
z	0.024	-0.649	17.416

Polar
3z²-r²	34.833
x²-y²	-0.024
xy	-0.001
xz	0.024
yz	-0.649

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	6.452	-0.001	0.017
y	-0.001	6.468	-0.447
z	0.017	-0.447	18.462

<r²> (average value of r²) Å²

<r²>	290.605
(<r²>)^1/2	17.047

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3D)

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