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	hartrees
Energy at 0K	-231.886432
Energy at 298.15K	-231.890321
HF Energy	-231.886432
Nuclear repulsion energy	175.058482

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3288	3139	0.00
2	A_g	3191	3047	0.00
3	A_g	3179	3035	0.00
4	A_g	2319	2214	0.00
5	A_g	1667	1592	0.00
6	A_g	1437	1372	0.00
7	A_g	1321	1261	0.00
8	A_g	1086	1037	0.00
9	A_g	731	698	0.00
10	A_g	538	514	0.00
11	A_g	226	216	0.00
12	A_u	1009	964	41.07
13	A_u	948	905	102.71
14	A_u	687	656	15.61
15	A_u	185	177	7.84
16	A_u	52	49	0.18
17	B_g	1004	959	0.00
18	B_g	948	905	0.00
19	B_g	714	681	0.00
20	B_g	383	366	0.00
21	B_u	3288	3139	11.58
22	B_u	3191	3046	7.36
23	B_u	3179	3035	15.93
24	B_u	1701	1624	40.77
25	B_u	1461	1395	5.87
26	B_u	1319	1260	3.32
27	B_u	1230	1174	17.14
28	B_u	1019	973	2.08
29	B_u	528	504	11.56
30	B_u	110	105	3.09

Atom	x (Å)	y (Å)
C1	0.000	0.609
C2	0.000	-0.609
C3	0.000	2.026
C4	0.000	-2.026
C5	1.108	2.785
C6	-1.108	-2.785
H7	-0.977	2.508
H8	0.977	-2.508
H9	2.099	2.342
H10	1.037	3.867
H11	-2.099	-2.342
H12	-1.037	-3.867

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2185	1.4167	2.6351	2.4413	3.5702	2.1353	3.2666	2.7217	3.4194	3.6215	4.5953
C2	1.2185		2.6351	1.4167	3.5702	2.4413	3.2666	2.1353	3.6215	4.5953	2.7217	3.4194
C3	1.4167	2.6351		4.0518	1.3427	4.9366	1.0894	4.6378	2.1224	2.1136	4.8460	5.9840
C4	2.6351	1.4167	4.0518		4.9366	1.3427	4.6378	1.0894	4.8460	5.9840	2.1224	2.1136
C5	2.4413	3.5702	1.3427	4.9366		5.9940	2.1030	5.2943	1.0854	1.0850	6.0470	6.9895
C6	3.5702	2.4413	4.9366	1.3427	5.9940		5.2943	2.1030	6.0470	6.9895	1.0854	1.0850
H7	2.1353	3.2666	1.0894	4.6378	2.1030	5.2943		5.3829	3.0802	2.4302	4.9780	6.3756
H8	3.2666	2.1353	4.6378	1.0894	5.2943	2.1030	5.3829		4.9780	6.3756	3.0802	2.4302
H9	2.7217	3.6215	2.1224	4.8460	1.0854	6.0470	3.0802	4.9780		1.8584	6.2897	6.9565
H10	3.4194	4.5953	2.1136	5.9840	1.0850	6.9895	2.4302	6.3756	1.8584		6.9565	8.0083
H11	3.6215	2.7217	4.8460	2.1224	6.0470	1.0854	4.9780	3.0802	6.2897	6.9565		1.8584
H12	4.5953	3.4194	5.9840	2.1136	6.9895	1.0850	6.3756	2.4302	6.9565	8.0083	1.8584

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.416
C1	C3	H7	116.258	C2	C1	C3	180.000
C2	C4	C6	124.416	C2	C4	H8	116.258
C3	C5	H9	121.514	C3	C5	H10	120.692
C4	C6	H11	121.514	C4	C6	H12	120.692
C5	C3	H7	119.326	C6	C4	H8	119.326
H9	C5	H10	117.794	H11	C6	H12	117.794

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

using model chemistry: HSEh1PBE/6-31+G**

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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Number	Element	Mulliken
1	C	0.162
2	C	0.162
3	C	-0.255
4	C	-0.255
5	C	-0.422
6	C	-0.422
7	H	0.182
8	H	0.182
9	H	0.170
10	H	0.163
11	H	0.170
12	H	0.163

	x	y	z
x	10.270	4.720	0.000
y	4.720	21.527	0.000
z	0.000	0.000	6.032

<r²>	248.809
(<r²>)^1/2	15.774

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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