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	hartrees
Energy at 0K	-229.151249
Energy at 298.15K	-229.153738
Nuclear repulsion energy	166.826117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3180	2942	0.00
2	A	2419	2238	0.00
3	A	1515	1401	0.00
4	A	1290	1193	0.00
5	A	554	512	0.00
6	A	9	8	0.00
7	A	3180	2942	3.80
8	A	2342	2167	13.27
9	A	1508	1395	39.49
10	A	955	884	5.01
11	A	3325	3076	0.01
11	A	3325	3076	0.01
12	A	1605	1485	11.22
12	A	1605	1485	11.22
13	A	1103	1020	9.10
13	A	1103	1020	9.10
14	A	332	308	1.49
14	A	332	308	1.49
15	A	97	90	3.31
15	A	97	90	3.31
16	A	3325	3077	0.00
16	A	3325	3077	0.00
17	A	1606	1485	0.00
17	A	1606	1485	0.00
18	A	1100	1018	0.00
18	A	1100	1018	0.00
19	A	500	463	0.00
19	A	500	463	0.00
20	A	235	218	0.00
20	A	235	218	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	0.696
C2	0.000	0.000	-0.696
C3	0.000	0.000	1.926
C4	0.000	0.000	-1.926
C5	0.000	0.000	3.422
C6	0.000	0.000	-3.422
H7	0.000	1.041	3.817
H8	-0.901	-0.520	3.817
H9	0.901	-0.520	3.817
H10	0.000	1.041	-3.817
H11	0.901	-0.520	-3.817
H12	-0.901	-0.520	-3.817

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3927	1.2300	2.6227	2.7254	4.1180	3.2900	3.2900	3.2900	4.6321	4.6321	4.6321
C2	1.3927		2.6227	1.2300	4.1180	2.7254	4.6321	4.6321	4.6321	3.2900	3.2900	3.2900
C3	1.2300	2.6227		3.8528	1.4953	5.3481	2.1585	2.1585	2.1585	5.8373	5.8373	5.8373
C4	2.6227	1.2300	3.8528		5.3481	1.4953	5.8373	5.8373	5.8373	2.1585	2.1585	2.1585
C5	2.7254	4.1180	1.4953	5.3481		6.8434	1.1135	1.1135	1.1135	7.3135	7.3135	7.3135
C6	4.1180	2.7254	5.3481	1.4953	6.8434		7.3135	7.3135	7.3135	1.1135	1.1135	1.1135
H7	3.2900	4.6321	2.1585	5.8373	1.1135	7.3135		1.8028	1.8028	7.6347	7.8446	7.8446
H8	3.2900	4.6321	2.1585	5.8373	1.1135	7.3135	1.8028		1.8028	7.8446	7.8446	7.6347
H9	3.2900	4.6321	2.1585	5.8373	1.1135	7.3135	1.8028	1.8028		7.8446	7.6347	7.8446
H10	4.6321	3.2900	5.8373	2.1585	7.3135	1.1135	7.6347	7.8446	7.8446		1.8028	1.8028
H11	4.6321	3.2900	5.8373	2.1585	7.3135	1.1135	7.8446	7.8446	7.6347	1.8028		1.8028
H12	4.6321	3.2900	5.8373	2.1585	7.3135	1.1135	7.8446	7.6347	7.8446	1.8028	1.8028

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	110.813	C3	C5	H8	110.813
C3	C5	H9	110.813	C4	C6	H10	110.813
C4	C6	H11	110.813	C4	C6	H12	110.813
H7	C5	H8	108.097	H7	C5	H9	108.097
H8	C5	H9	108.097	H10	C6	H11	108.097
H10	C6	H12	108.097	H11	C6	H12	108.097

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

using model chemistry: BLYP/STO-3G

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	-0.057
2	C	-0.057
3	C	-0.026
4	C	-0.026
5	C	-0.218
6	C	-0.218
7	H	0.101
8	H	0.101
9	H	0.101
10	H	0.101
11	H	0.101
12	H	0.101

<r²>	302.610
(<r²>)^1/2	17.396

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

using model chemistry: BLYP/STO-3G

States and conformations

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