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	hartrees
Energy at 0K	-231.553073
Energy at 298.15K	-231.556918
HF Energy	-230.623439
Nuclear repulsion energy	175.162727

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3307	3133	0.00
2	A_g	3223	3052	0.00
3	A_g	3209	3040	0.00
4	A_g	2368	2243	0.00
5	A_g	1695	1605	0.00
6	A_g	1463	1386	0.00
7	A_g	1346	1275	0.00
8	A_g	1102	1044	0.00
9	A_g	723	684	0.00
10	A_g	529	501	0.00
11	A_g	218	206	0.00
12	A_u	1034	980	31.80
13	A_u	971	920	62.17
14	A_u	697	661	7.14
15	A_u	181	171	5.31
16	A_u	39	37	0.07
17	B_g	1032	977	0.00
18	B_g	972	920	0.00
19	B_g	711	674	0.00
20	B_g	358	339	0.00
21	B_u	3307	3133	10.20
22	B_u	3222	3052	14.46
23	B_u	3209	3040	3.76
24	B_u	1719	1629	21.01
25	B_u	1480	1402	5.62
26	B_u	1342	1271	7.21
27	B_u	1222	1157	15.63
28	B_u	1026	972	0.09
29	B_u	528	500	7.80
30	B_u	109	103	1.90

Atom	x (Å)	y (Å)
C1	0.000	0.604
C2	0.000	-0.604
C3	0.000	2.034
C4	0.000	-2.034
C5	1.112	2.776
C6	-1.112	-2.776
H7	-0.972	2.517
H8	0.972	-2.517
H9	2.095	2.322
H10	1.059	3.857
H11	-2.095	-2.322
H12	-1.059	-3.857

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2087	1.4300	2.6387	2.4399	3.5587	2.1451	3.2688	2.7093	3.4208	3.5993	4.5854
C2	1.2087		2.6387	1.4300	3.5587	2.4399	3.2688	2.1451	3.5993	4.5854	2.7093	3.4208
C3	1.4300	2.6387		4.0687	1.3368	4.9373	1.0852	4.6536	2.1146	2.1081	4.8343	5.9859
C4	2.6387	1.4300	4.0687		4.9373	1.3368	4.6536	1.0852	4.8343	5.9859	2.1146	2.1081
C5	2.4399	3.5587	1.3368	4.9373		5.9811	2.1004	5.2945	1.0824	1.0823	6.0233	6.9795
C6	3.5587	2.4399	4.9373	1.3368	5.9811		5.2945	2.1004	6.0233	6.9795	1.0824	1.0823
H7	2.1451	3.2688	1.0852	4.6536	2.1004	5.2945		5.3956	3.0732	2.4337	4.9675	6.3742
H8	3.2688	2.1451	4.6536	1.0852	5.2945	2.1004	5.3956		4.9675	6.3742	3.0732	2.4337
H9	2.7093	3.5993	2.1146	4.8343	1.0824	6.0233	3.0732	4.9675		1.8514	6.2554	6.9379
H10	3.4208	4.5854	2.1081	5.9859	1.0823	6.9795	2.4337	6.3742	1.8514		6.9379	7.9997
H11	3.5993	2.7093	4.8343	2.1146	6.0233	1.0824	4.9675	3.0732	6.2554	6.9379		1.8514
H12	4.5854	3.4208	5.9859	2.1081	6.9795	1.0823	6.3742	2.4337	6.9379	7.9997	1.8514

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.702
C1	C3	H7	116.381	C2	C1	C3	180.000
C2	C4	C6	123.702	C2	C4	H8	116.381
C3	C5	H9	121.522	C3	C5	H10	120.896
C4	C6	H11	121.522	C4	C6	H12	120.896
C5	C3	H7	119.917	C6	C4	H8	119.917
H9	C5	H10	117.582	H11	C6	H12	117.582

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

using model chemistry: CCD/6-31G(2df,p)

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: CCD/6-31G(2df,p)

States and conformations

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