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	hartrees
Energy at 0K	-231.485826
Energy at 298.15K
HF Energy	-230.669675
Nuclear repulsion energy	175.093468

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3306	3133	0.00
2	A_g	3208	3041	0.00
3	A_g	3199	3033	0.00
4	A_g	2239	2122	0.00
5	A_g	1649	1563	0.00
6	A_g	1459	1383	0.00
7	A_g	1338	1268	0.00
8	A_g	1097	1039	0.00
9	A_g	722	684	0.00
10	A_g	501	475	0.00
11	A_g	197	186	0.00
12	A_u	988	937	58.29
13	A_u	852	808	70.00
14	A_u	612	580	11.02
15	A_u	135	128	7.06
16	A_u	11	11	0.00
17	B_g	987	935	0.00
18	B_g	853	808	0.00
19	B_g	564	535	0.00
20	B_g	442i	419i	0.00
21	B_u	3306	3133	13.13
22	B_u	3208	3041	17.98
23	B_u	3199	3033	7.09
24	B_u	1675	1588	38.60
25	B_u	1480	1403	5.13
26	B_u	1335	1266	3.69
27	B_u	1230	1166	15.23
28	B_u	1026	972	0.12
29	B_u	532	505	7.76
30	B_u	106	100	2.41

Atom	x (Å)	y (Å)
C1	0.000	0.611
C2	0.000	-0.611
C3	0.000	2.032
C4	0.000	-2.032
C5	1.120	2.771
C6	-1.120	-2.771
H7	-0.967	2.524
H8	0.967	-2.524
H9	2.098	2.310
H10	1.068	3.851
H11	-2.098	-2.310
H12	-1.068	-3.851

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2225	1.4205	2.6430	2.4330	3.5631	2.1436	3.2814	2.7000	3.4113	3.5971	4.5883
C2	1.2225		2.6430	1.4205	3.5631	2.4330	3.2814	2.1436	3.5971	4.5883	2.7000	3.4113
C3	1.4205	2.6430		4.0636	1.3419	4.9319	1.0852	4.6577	2.1168	2.1095	4.8226	5.9790
C4	2.6430	1.4205	4.0636		4.9319	1.3419	4.6577	1.0852	4.8226	5.9790	2.1168	2.1095
C5	2.4330	3.5631	1.3419	4.9319		5.9779	2.1012	5.2980	1.0817	1.0811	6.0149	6.9743
C6	3.5631	2.4330	4.9319	1.3419	5.9779		5.2980	2.1012	6.0149	6.9743	1.0817	1.0811
H7	2.1436	3.2814	1.0852	4.6577	2.1012	5.2980		5.4066	3.0727	2.4288	4.9654	6.3764
H8	3.2814	2.1436	4.6577	1.0852	5.2980	2.1012	5.4066		4.9654	6.3764	3.0727	2.4288
H9	2.7000	3.5971	2.1168	4.8226	1.0817	6.0149	3.0727	4.9654		1.8538	6.2420	6.9273
H10	3.4113	4.5883	2.1095	5.9790	1.0811	6.9743	2.4288	6.3764	1.8538		6.9273	7.9928
H11	3.5971	2.7000	4.8226	2.1168	6.0149	1.0817	4.9654	3.0727	6.2420	6.9273		1.8538
H12	4.5883	3.4113	5.9790	2.1095	6.9743	1.0811	6.3764	2.4288	6.9273	7.9928	1.8538

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.441
C1	C3	H7	117.002	C2	C1	C3	180.000
C2	C4	C6	123.441	C2	C4	H8	117.002
C3	C5	H9	121.337	C3	C5	H10	120.675
C4	C6	H11	121.337	C4	C6	H12	120.675
C5	C3	H7	119.557	C6	C4	H8	119.557
H9	C5	H10	117.988	H11	C6	H12	117.988

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)

using model chemistry: MP2/TZVP

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 (Hexa-1,5-diene-3-yne)

using model chemistry: MP2/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Hexa-1,5-diene-3-yne)