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	hartrees
Energy at 0K	-232.156330
Energy at 298.15K	-232.159651
Nuclear repulsion energy	169.652215

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3028	2919	0.00
2	A	2369	2284	0.00
3	A	1421	1370	0.00
4	A	1293	1246	0.00
5	A	561	541	0.00
6	A	45	44	0.00
7	A	3027	2919	78.14
8	A	2265	2184	2.42
9	A	1414	1364	16.31
10	A	954	919	2.37
11	A	3092	2981	16.33
11	A	3092	2981	16.33
12	A	1479	1426	16.16
12	A	1479	1426	16.16
13	A	1051	1014	2.88
13	A	1051	1014	2.88
14	A	380	366	5.94
14	A	380	366	5.94
15	A	107	103	8.88
15	A	107	103	8.88
16	A	3092	2981	0.00
16	A	3092	2981	0.00
17	A	1479	1426	0.00
17	A	1479	1426	0.00
18	A	1047	1009	0.00
18	A	1047	1009	0.00
19	A	691	667	0.00
19	A	691	667	0.00
20	A	241	233	0.00
20	A	241	233	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.685
C2	0.000	0.000	-0.685
C3	0.000	0.000	1.902
C4	0.000	0.000	-1.902
C5	0.000	0.000	3.360
C6	0.000	0.000	-3.360
H7	0.000	1.023	3.754
H8	-0.886	-0.512	3.754
H9	0.886	-0.512	3.754
H10	0.000	1.023	-3.754
H11	0.886	-0.512	-3.754
H12	-0.886	-0.512	-3.754

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3693	1.2173	2.5866	2.6754	4.0446	3.2350	3.2350	3.2350	4.5546	4.5546	4.5546
C2	1.3693		2.5866	1.2173	4.0446	2.6754	4.5546	4.5546	4.5546	3.2350	3.2350	3.2350
C3	1.2173	2.5866		3.8039	1.4580	5.2620	2.1155	2.1155	2.1155	5.7474	5.7474	5.7474
C4	2.5866	1.2173	3.8039		5.2620	1.4580	5.7474	5.7474	5.7474	2.1155	2.1155	2.1155
C5	2.6754	4.0446	1.4580	5.2620		6.7200	1.0963	1.0963	1.0963	7.1868	7.1868	7.1868
C6	4.0446	2.6754	5.2620	1.4580	6.7200		7.1868	7.1868	7.1868	1.0963	1.0963	1.0963
H7	3.2350	4.5546	2.1155	5.7474	1.0963	7.1868		1.7722	1.7722	7.5072	7.7135	7.7135
H8	3.2350	4.5546	2.1155	5.7474	1.0963	7.1868	1.7722		1.7722	7.7135	7.7135	7.5072
H9	3.2350	4.5546	2.1155	5.7474	1.0963	7.1868	1.7722	1.7722		7.7135	7.5072	7.7135
H10	4.5546	3.2350	5.7474	2.1155	7.1868	1.0963	7.5072	7.7135	7.7135		1.7722	1.7722
H11	4.5546	3.2350	5.7474	2.1155	7.1868	1.0963	7.7135	7.7135	7.5072	1.7722		1.7722
H12	4.5546	3.2350	5.7474	2.1155	7.1868	1.0963	7.7135	7.5072	7.7135	1.7722	1.7722

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	111.040	C3	C5	H8	111.040
C3	C5	H9	111.040	C4	C6	H10	111.040
C4	C6	H11	111.040	C4	C6	H12	111.040
H7	C5	H8	107.857	H7	C5	H9	107.857
H8	C5	H9	107.857	H10	C6	H11	107.857
H10	C6	H12	107.857	H11	C6	H12	107.857

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

using model chemistry: B3LYP/6-31+G**

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	ESP
1	C	2.794	-0.133
2	C	2.794	-0.133
3	C	-3.140	0.071
4	C	-3.140	0.071
5	C	-0.193	-0.343
6	C	-0.193	-0.343
7	H	0.180	0.134
8	H	0.180	0.135
9	H	0.180	0.135
10	H	0.180	0.134
11	H	0.180	0.135
12	H	0.180	0.135

<r²>	294.875
(<r²>)^1/2	17.172

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

using model chemistry: B3LYP/6-31+G**

States and conformations

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