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	hartrees
Energy at 0K	-37.074738
Energy at 298.15K	-37.077804
HF Energy	-36.313733
Nuclear repulsion energy	85.465164

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3068	2924	0.00
2	A	2263	2156	0.00
3	A	1448	1380	0.00
4	A	1280	1219	0.00
5	A	545	519	0.00
6	A	27	25	0.00
7	A	3068	2924	66.35
8	A	2154	2053	0.71
9	A	1443	1375	12.02
10	A	944	899	0.25
11	A	3163	3014	20.25
11	A	3163	3014	20.25
12	A	1516	1445	16.09
12	A	1516	1445	16.09
13	A	1050	1000	0.72
13	A	1050	1000	0.72
14	A	401	382	7.22
14	A	401	382	7.22
15	A	102	98	11.20
15	A	102	98	11.20
16	A	3163	3014	0.00
16	A	3163	3014	0.00
17	A	1519	1447	0.00
17	A	1519	1447	0.00
18	A	1188	1132	0.00
18	A	1188	1132	0.00
19	A	1048	998	0.00
19	A	1048	998	0.00
20	A	90	86	0.00
20	A	90	86	0.00

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	1.924
C4	0.000	0.000	-1.924
C5	0.000	0.000	3.398
C6	0.000	0.000	-3.398
H7	0.000	1.026	3.779
H8	-0.889	-0.513	3.779
H9	0.889	-0.513	3.779
H10	0.000	1.026	-3.779
H11	0.889	-0.513	-3.779
H12	-0.889	-0.513	-3.779

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3818	1.2329	2.6147	2.7067	4.0885	3.2542	3.2542	3.2542	4.5862	4.5862	4.5862
C2	1.3818		2.6147	1.2329	4.0885	2.7067	4.5862	4.5862	4.5862	3.2542	3.2542	3.2542
C3	1.2329	2.6147		3.8476	1.4738	5.3214	2.1202	2.1202	2.1202	5.7944	5.7944	5.7944
C4	2.6147	1.2329	3.8476		5.3214	1.4738	5.7944	5.7944	5.7944	2.1202	2.1202	2.1202
C5	2.7067	4.0885	1.4738	5.3214		6.7953	1.0949	1.0949	1.0949	7.2496	7.2496	7.2496
C6	4.0885	2.7067	5.3214	1.4738	6.7953		7.2496	7.2496	7.2496	1.0949	1.0949	1.0949
H7	3.2542	4.5862	2.1202	5.7944	1.0949	7.2496		1.7776	1.7776	7.5580	7.7642	7.7642
H8	3.2542	4.5862	2.1202	5.7944	1.0949	7.2496	1.7776		1.7776	7.7642	7.7642	7.5580
H9	3.2542	4.5862	2.1202	5.7944	1.0949	7.2496	1.7776	1.7776		7.7642	7.5580	7.7642
H10	4.5862	3.2542	5.7944	2.1202	7.2496	1.0949	7.5580	7.7642	7.7642		1.7776	1.7776
H11	4.5862	3.2542	5.7944	2.1202	7.2496	1.0949	7.7642	7.7642	7.5580	1.7776		1.7776
H12	4.5862	3.2542	5.7944	2.1202	7.2496	1.0949	7.7642	7.5580	7.7642	1.7776	1.7776

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	110.384	C3	C5	H8	110.384
C3	C5	H9	110.384	C4	C6	H10	110.384
C4	C6	H11	110.384	C4	C6	H12	110.384
H7	C5	H8	108.543	H7	C5	H9	108.543
H8	C5	H9	108.543	H10	C6	H11	108.543
H10	C6	H12	108.543	H11	C6	H12	108.543

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

using model chemistry: MP2/CEP-121G*

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

using model chemistry: MP2/CEP-121G*

States and conformations

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