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	hartrees
Energy at 0K	-231.096679
Energy at 298.15K
HF Energy	-230.510818
Nuclear repulsion energy	172.324511

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3217	3099	0.00
2	A_g	3135	3021	0.00
3	A_g	3122	3008	0.00
4	A_g	2276	2193	0.00
5	A_g	1656	1596	0.00
6	A_g	1478	1424	0.00
7	A_g	1354	1305	0.00
8	A_g	1119	1078	0.00
9	A_g	712	686	0.00
10	A_g	530	511	0.00
11	A_g	234	225	0.00
12	A_u	996	959	46.44
13	A_u	924	891	82.45
14	A_u	668	643	5.64
15	A_u	159	153	5.51
16	A_u	25	24	0.03
17	B_g	994	958	0.00
18	B_g	924	891	0.00
19	B_g	634	610	0.00
20	B_g	158i	152i	0.00
21	B_u	3217	3099	41.59
22	B_u	3135	3021	22.81
23	B_u	3122	3008	19.28
24	B_u	1675	1614	20.47
25	B_u	1492	1438	3.61
26	B_u	1354	1305	2.64
27	B_u	1208	1164	23.30
28	B_u	1023	985	0.36
29	B_u	534	514	4.44
30	B_u	108	104	2.07

Atom	x (Å)	y (Å)
C1	0.000	0.616
C2	0.000	-0.616
C3	0.000	2.068
C4	0.000	-2.068
C5	1.123	2.833
C6	-1.123	-2.833
H7	-0.982	2.554
H8	0.982	-2.554
H9	2.125	2.395
H10	1.063	3.924
H11	-2.125	-2.395
H12	-1.063	-3.924

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2328	1.4516	2.6844	2.4851	3.6277	2.1722	3.3189	2.7710	3.4738	3.6855	4.6627
C2	1.2328		2.6844	1.4516	3.6277	2.4851	3.3189	2.1722	3.6855	4.6627	2.7710	3.4738
C3	1.4516	2.6844		4.1360	1.3592	5.0281	1.0956	4.7251	2.1500	2.1384	4.9429	6.0851
C4	2.6844	1.4516	4.1360		5.0281	1.3592	4.7251	1.0956	4.9429	6.0851	2.1500	2.1384
C5	2.4851	3.6277	1.3592	5.0281		6.0953	2.1238	5.3888	1.0932	1.0922	6.1549	7.1015
C6	3.6277	2.4851	5.0281	1.3592	6.0953		5.3888	2.1238	6.1549	7.1015	1.0932	1.0922
H7	2.1722	3.3189	1.0956	4.7251	2.1238	5.3888		5.4724	3.1110	2.4611	5.0790	6.4780
H8	3.3189	2.1722	4.7251	1.0956	5.3888	2.1238	5.4724		5.0790	6.4780	3.1110	2.4611
H9	2.7710	3.6855	2.1500	4.9429	1.0932	6.1549	3.1110	5.0790		1.8615	6.4033	7.0770
H10	3.4738	4.6627	2.1384	6.0851	1.0922	7.1015	2.4611	6.4780	1.8615		7.0770	8.1299
H11	3.6855	2.7710	4.9429	2.1500	6.1549	1.0932	5.0790	3.1110	6.4033	7.0770		1.8615
H12	4.6627	3.4738	6.0851	2.1384	7.1015	1.0922	6.4780	2.4611	7.0770	8.1299	1.8615

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.255
C1	C3	H7	116.330	C2	C1	C3	180.000
C2	C4	C6	124.255	C2	C4	H8	116.330
C3	C5	H9	122.115	C3	C5	H10	121.078
C4	C6	H11	122.115	C4	C6	H12	121.078
C5	C3	H7	119.415	C6	C4	H8	119.415
H9	C5	H10	116.807	H11	C6	H12	116.807

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

using model chemistry: QCISD/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: QCISD/6-31G

States and conformations

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