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	hartrees
Energy at 0K	-232.129003
Energy at 298.15K	-232.132156
Nuclear repulsion energy	170.654259

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3048	2916	0.00
2	A	2403	2299	0.00
3	A	1419	1358	0.00
4	A	1310	1253	0.00
5	A	568	543	0.00
6	A	18	18	0.00
7	A	3047	2915	58.23
8	A	2293	2194	9.10
9	A	1408	1347	9.99
10	A	973	931	3.78
11	A	3117	2982	14.59
11	A	3117	2982	14.59
12	A	1475	1411	18.12
12	A	1475	1411	18.12
13	A	1047	1002	4.35
13	A	1047	1002	4.35
14	A	378	362	6.38
14	A	378	362	6.38
15	A	101	97	7.53
15	A	101	97	7.53
16	A	3117	2983	0.00
16	A	3117	2983	0.00
17	A	1475	1411	0.00
17	A	1475	1411	0.00
18	A	1042	997	0.00
18	A	1042	997	0.00
19	A	566	542	0.00
19	A	566	542	0.00
20	A	248	237	0.00
20	A	248	237	0.00

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	1.891
C4	0.000	0.000	-1.891
C5	0.000	0.000	3.339
C6	0.000	0.000	-3.339
H7	0.000	1.021	3.730
H8	-0.884	-0.510	3.730
H9	0.884	-0.510	3.730
H10	0.000	1.021	-3.730
H11	0.884	-0.510	-3.730
H12	-0.884	-0.510	-3.730

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3636	1.2087	2.5723	2.6568	4.0205	3.2143	3.2143	3.2143	4.5281	4.5281	4.5281
C2	1.3636		2.5723	1.2087	4.0205	2.6568	4.5281	4.5281	4.5281	3.2143	3.2143	3.2143
C3	1.2087	2.5723		3.7811	1.4481	5.2292	2.1034	2.1034	2.1034	5.7122	5.7122	5.7122
C4	2.5723	1.2087	3.7811		5.2292	1.4481	5.7122	5.7122	5.7122	2.1034	2.1034	2.1034
C5	2.6568	4.0205	1.4481	5.2292		6.6773	1.0930	1.0930	1.0930	7.1417	7.1417	7.1417
C6	4.0205	2.6568	5.2292	1.4481	6.6773		7.1417	7.1417	7.1417	1.0930	1.0930	1.0930
H7	3.2143	4.5281	2.1034	5.7122	1.0930	7.1417		1.7679	1.7679	7.4594	7.6661	7.6661
H8	3.2143	4.5281	2.1034	5.7122	1.0930	7.1417	1.7679		1.7679	7.6661	7.6661	7.4594
H9	3.2143	4.5281	2.1034	5.7122	1.0930	7.1417	1.7679	1.7679		7.6661	7.4594	7.6661
H10	4.5281	3.2143	5.7122	2.1034	7.1417	1.0930	7.4594	7.6661	7.6661		1.7679	1.7679
H11	4.5281	3.2143	5.7122	2.1034	7.1417	1.0930	7.6661	7.6661	7.4594	1.7679		1.7679
H12	4.5281	3.2143	5.7122	2.1034	7.1417	1.0930	7.6661	7.4594	7.6661	1.7679	1.7679

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	110.964	C3	C5	H8	110.964
C3	C5	H9	110.964	C4	C6	H10	110.964
C4	C6	H11	110.964	C4	C6	H12	110.964
H7	C5	H8	107.938	H7	C5	H9	107.938
H8	C5	H9	107.938	H10	C6	H11	107.938
H10	C6	H12	107.938	H11	C6	H12	107.938

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	0.031
2	C	0.031
3	C	-0.234
4	C	-0.234
5	C	-0.264
6	C	-0.264
7	H	0.156
8	H	0.156
9	H	0.156
10	H	0.156
11	H	0.156
12	H	0.156

<r²>	290.969
(<r²>)^1/2	17.058

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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