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	hartrees
Energy at 0K	-231.434716
Energy at 298.15K	-231.438455
HF Energy	-230.613821
Nuclear repulsion energy	173.246834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3288	3146	0.00
2	A_g	3203	3064	0.00
3	A_g	3185	3047	0.00
4	A_g	2330	2229	0.00
5	A_g	1689	1616	0.00
6	A_g	1443	1381	0.00
7	A_g	1325	1267	0.00
8	A_g	1087	1040	0.00
9	A_g	720	688	0.00
10	A_g	518	496	0.00
11	A_g	213	203	0.00
12	A_u	1004	961	41.10
13	A_u	943	902	56.14
14	A_u	673	644	8.50
15	A_u	178	170	5.62
16	A_u	36	34	0.07
17	B_g	1002	958	0.00
18	B_g	943	902	0.00
19	B_g	671	642	0.00
20	B_g	335	321	0.00
21	B_u	3288	3146	15.91
22	B_u	3202	3064	20.10
23	B_u	3185	3047	4.00
24	B_u	1715	1641	25.43
25	B_u	1462	1399	5.36
26	B_u	1322	1264	7.09
27	B_u	1214	1161	13.85
28	B_u	1018	974	0.05
29	B_u	524	502	7.26
30	B_u	107	103	2.03

Atom	x (Å)	y (Å)
C1	0.000	0.613
C2	0.000	-0.613
C3	0.000	2.058
C4	0.000	-2.058
C5	1.126	2.804
C6	-1.126	-2.804
H7	-0.983	2.547
H8	0.983	-2.547
H9	2.118	2.341
H10	1.071	3.898
H11	-2.118	-2.341
H12	-1.071	-3.898

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2264	1.4445	2.6709	2.4630	3.5977	2.1688	3.3091	2.7335	3.4547	3.6351	4.6363
C2	1.2264		2.6709	1.4445	3.5977	2.4630	3.3091	2.1688	3.6351	4.6363	2.7335	3.4547
C3	1.4445	2.6709		4.1155	1.3506	4.9902	1.0976	4.7080	2.1373	2.1289	4.8820	6.0510
C4	2.6709	1.4445	4.1155		4.9902	1.3506	4.7080	1.0976	4.8820	6.0510	2.1373	2.1289
C5	2.4630	3.5977	1.3506	4.9902		6.0428	2.1241	5.3524	1.0955	1.0953	6.0821	7.0524
C6	3.5977	2.4630	4.9902	1.3506	6.0428		5.3524	2.1241	6.0821	7.0524	1.0955	1.0953
H7	2.1688	3.3091	1.0976	4.7080	2.1241	5.3524		5.4592	3.1080	2.4582	5.0176	6.4449
H8	3.3091	2.1688	4.7080	1.0976	5.3524	2.1241	5.4592		5.0176	6.4449	3.1080	2.4582
H9	2.7335	3.6351	2.1373	4.8820	1.0955	6.0821	3.1080	5.0176		1.8767	6.3141	7.0064
H10	3.4547	4.6363	2.1289	6.0510	1.0953	7.0524	2.4582	6.4449	1.8767		7.0064	8.0843
H11	3.6351	2.7335	4.8820	2.1373	6.0821	1.0955	5.0176	3.1080	6.3141	7.0064		1.8767
H12	4.6363	3.4547	6.0510	2.1289	7.0524	1.0953	6.4449	2.4582	7.0064	8.0843	1.8767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.535
C1	C3	H7	116.450	C2	C1	C3	180.000
C2	C4	C6	123.535	C2	C4	H8	116.450
C3	C5	H9	121.453	C3	C5	H10	120.662
C4	C6	H11	121.453	C4	C6	H12	120.662
C5	C3	H7	120.014	C6	C4	H8	120.014
H9	C5	H10	117.884	H11	C6	H12	117.884

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

using model chemistry: CCD/cc-pVDZ

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/cc-pVDZ

States and conformations

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