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	hartrees
Energy at 0K	-231.423886
Energy at 298.15K	-231.427582
HF Energy	-230.604651
Nuclear repulsion energy	174.809705

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3357	3137	0.00
2	A_g	3254	3040	0.00
3	A_g	3242	3030	0.00
4	A_g	2257	2109	0.00
5	A_g	1683	1573	0.00
6	A_g	1479	1382	0.00
7	A_g	1353	1264	0.00
8	A_g	1109	1037	0.00
9	A_g	733	685	0.00
10	A_g	524	490	0.00
11	A_g	221	207	0.00
12	A_u	1023	956	43.68
13	A_u	923	863	64.57
14	A_u	677	633	6.57
15	A_u	182	170	4.66
16	A_u	41	38	0.05
17	B_g	1020	953	0.00
18	B_g	924	864	0.00
19	B_g	652	609	0.00
20	B_g	276	258	0.00
21	B_u	3357	3137	16.47
22	B_u	3253	3040	13.10
23	B_u	3242	3030	17.26
24	B_u	1710	1597	26.55
25	B_u	1502	1403	5.66
26	B_u	1350	1262	5.62
27	B_u	1247	1165	15.56
28	B_u	1038	970	0.14
29	B_u	532	497	7.19
30	B_u	111	103	1.77

Atom	x (Å)	y (Å)
C1	0.000	0.614
C2	0.000	-0.614
C3	0.000	2.036
C4	0.000	-2.036
C5	1.120	2.779
C6	-1.120	-2.779
H7	-0.966	2.528
H8	0.966	-2.528
H9	2.098	2.322
H10	1.068	3.857
H11	-2.098	-2.322
H12	-1.068	-3.857

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2279	1.4221	2.6500	2.4377	3.5731	2.1437	3.2869	2.7053	3.4143	3.6084	4.5967
C2	1.2279		2.6500	1.4221	3.5731	2.4377	3.2869	2.1437	3.6084	4.5967	2.7053	3.4143
C3	1.4221	2.6500		4.0721	1.3441	4.9437	1.0836	4.6650	2.1175	2.1109	4.8366	5.9890
C4	2.6500	1.4221	4.0721		4.9437	1.3441	4.6650	1.0836	4.8366	5.9890	2.1175	2.1109
C5	2.4377	3.5731	1.3441	4.9437		5.9926	2.1007	5.3092	1.0796	1.0792	6.0312	6.9874
C6	3.5731	2.4377	4.9437	1.3441	5.9926		5.3092	2.1007	6.0312	6.9874	1.0796	1.0792
H7	2.1437	3.2869	1.0836	4.6650	2.1007	5.3092		5.4121	3.0706	2.4292	4.9801	6.3857
H8	3.2869	2.1437	4.6650	1.0836	5.3092	2.1007	5.4121		4.9801	6.3857	3.0706	2.4292
H9	2.7053	3.6084	2.1175	4.8366	1.0796	6.0312	3.0706	4.9801		1.8489	6.2586	6.9426
H10	3.4143	4.5967	2.1109	5.9890	1.0792	6.9874	2.4292	6.3857	1.8489		6.9426	8.0041
H11	3.6084	2.7053	4.8366	2.1175	6.0312	1.0796	4.9801	3.0706	6.2586	6.9426		1.8489
H12	4.5967	3.4143	5.9890	2.1109	6.9874	1.0792	6.3857	2.4292	6.9426	8.0041	1.8489

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.555
C1	C3	H7	116.995	C2	C1	C3	180.000
C2	C4	C6	123.555	C2	C4	H8	116.995
C3	C5	H9	121.385	C3	C5	H10	120.779
C4	C6	H11	121.385	C4	C6	H12	120.779
C5	C3	H7	119.451	C6	C4	H8	119.451
H9	C5	H10	117.835	H11	C6	H12	117.835

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

using model chemistry: MP2=FULL/6-31G**

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=FULL/6-31G**

States and conformations

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