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	hartrees
Energy at 0K	-231.459317
Energy at 298.15K
HF Energy	-230.606454
Nuclear repulsion energy	169.635855

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3219	2999	0.00
2	A	3219	2999	0.00
3	A	3219	2999	16.33
4	A	3219	2999	16.33
5	A	3136	2922	0.00
6	A	3136	2922	55.33
7	A	2468	2299	0.00
8	A	2338	2178	1.49
9	A	1535	1430	13.52
10	A	1535	1430	13.52
11	A	1535	1430	0.00
12	A	1535	1430	0.00
13	A	1475	1374	0.00
14	A	1468	1368	11.55
15	A	1297	1208	0.00
16	A	1080	1006	0.76
17	A	1080	1006	0.76
18	A	1075	1002	0.00
19	A	1075	1002	0.00
20	A	972	905	0.02
21	A	564	525	0.00
22	A	306	285	0.00
23	A	306	285	0.00
24	A	266	248	5.23
25	A	266	248	5.23
26	A	105	98	8.27
27	A	105	98	8.27
28	A	13i	12i	0.00
29	A	284i	265i	0.00
30	A	284i	265i	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.694	0.000	0.000
C2	-0.694	0.000	0.000
C3	1.905	0.000	0.000
C4	-1.905	0.000	0.000
C5	3.371	0.000	0.000
C6	-3.371	0.000	0.000
H7	3.752	-0.565	-0.847
H8	3.752	1.016	-0.066
H9	3.752	-0.451	0.913
H10	-3.752	-0.565	-0.847
H11	-3.752	-0.451	0.913
H12	-3.752	1.016	-0.066

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3876	1.2117	2.5992	2.6771	4.0647	3.2234	3.2234	3.2234	4.5610	4.5610	4.5610
C2	1.3876		2.5992	1.2117	4.0647	2.6771	4.5610	4.5610	4.5610	3.2234	3.2234	3.2234
C3	1.2117	2.5992		3.8109	1.4655	5.2764	2.1089	2.1089	2.1089	5.7485	5.7485	5.7485
C4	2.5992	1.2117	3.8109		5.2764	1.4655	5.7485	5.7485	5.7485	2.1089	2.1089	2.1089
C5	2.6771	4.0647	1.4655	5.2764		6.7419	1.0875	1.0875	1.0875	7.1954	7.1954	7.1954
C6	4.0647	2.6771	5.2764	1.4655	6.7419		7.1954	7.1954	7.1954	1.0875	1.0875	1.0875
H7	3.2234	4.5610	2.1089	5.7485	1.0875	7.1954		1.7642	1.7642	7.5041	7.7087	7.7087
H8	3.2234	4.5610	2.1089	5.7485	1.0875	7.1954	1.7642		1.7642	7.7087	7.7087	7.5041
H9	3.2234	4.5610	2.1089	5.7485	1.0875	7.1954	1.7642	1.7642		7.7087	7.5041	7.7087
H10	4.5610	3.2234	5.7485	2.1089	7.1954	1.0875	7.5041	7.7087	7.7087		1.7642	1.7642
H11	4.5610	3.2234	5.7485	2.1089	7.1954	1.0875	7.7087	7.7087	7.5041	1.7642		1.7642
H12	4.5610	3.2234	5.7485	2.1089	7.1954	1.0875	7.7087	7.5041	7.7087	1.7642	1.7642

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	110.515	C3	C5	H8	110.515
C3	C5	H9	110.515	C4	C6	H10	110.515
C4	C6	H11	110.515	C4	C6	H12	110.515
H7	C5	H8	108.408	H7	C5	H9	108.408
H8	C5	H9	108.408	H10	C6	H11	108.408
H10	C6	H12	108.408	H11	C6	H12	108.408

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H6 (2,4-Hexadiyne)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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