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	hartrees
Energy at 0K	-231.884123
Energy at 298.15K	-231.888002
HF Energy	-231.884123
Nuclear repulsion energy	174.785751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3284	3159	0.00
2	A_g	3180	3059	0.00
3	A_g	3169	3048	0.00
4	A_g	2330	2241	0.00
5	A_g	1670	1606	0.00
6	A_g	1414	1360	0.00
7	A_g	1306	1256	0.00
8	A_g	1073	1033	0.00
9	A_g	730	702	0.00
10	A_g	532	512	0.00
11	A_g	219	211	0.00
12	A_u	1007	969	35.15
13	A_u	939	903	64.37
14	A_u	684	658	10.23
15	A_u	184	177	5.64
16	A_u	53	51	0.13
17	B_g	1002	964	0.00
18	B_g	940	904	0.00
19	B_g	711	684	0.00
20	B_g	387	373	0.00
21	B_u	3284	3159	8.59
22	B_u	3180	3059	7.72
23	B_u	3169	3049	14.00
24	B_u	1707	1642	26.61
25	B_u	1439	1384	5.74
26	B_u	1305	1256	5.83
27	B_u	1225	1179	15.10
28	B_u	1012	974	2.51
29	B_u	523	503	10.68
30	B_u	109	105	2.41

Atom	x (Å)	y (Å)
C1	0.000	0.611
C2	0.000	-0.611
C3	0.000	2.028
C4	0.000	-2.028
C5	1.108	2.788
C6	-1.108	-2.788
H7	-0.983	2.512
H8	0.983	-2.512
H9	2.103	2.340
H10	1.036	3.877
H11	-2.103	-2.340
H12	-1.036	-3.877

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2211	1.4177	2.6388	2.4426	3.5741	2.1403	3.2733	2.7233	3.4265	3.6238	4.6053
C2	1.2211		2.6388	1.4177	3.5741	2.4426	3.2733	2.1403	3.6238	4.6053	2.7233	3.4265
C3	1.4177	2.6388		4.0565	1.3429	4.9416	1.0957	4.6451	2.1265	2.1190	4.8485	5.9951
C4	2.6388	1.4177	4.0565		4.9416	1.3429	4.6451	1.0957	4.8485	5.9951	2.1265	2.1190
C5	2.4426	3.5741	1.3429	4.9416		5.9992	2.1091	5.3006	1.0918	1.0914	6.0503	7.0005
C6	3.5741	2.4426	4.9416	1.3429	5.9992		5.3006	2.1091	6.0503	7.0005	1.0918	1.0914
H7	2.1403	3.2733	1.0957	4.6451	2.1091	5.3006		5.3944	3.0916	2.4375	4.9794	6.3884
H8	3.2733	2.1403	4.6451	1.0957	5.3006	2.1091	5.3944		4.9794	6.3884	3.0916	2.4375
H9	2.7233	3.6238	2.1265	4.8485	1.0918	6.0503	3.0916	4.9794		1.8709	6.2933	6.9646
H10	3.4265	4.6053	2.1190	5.9951	1.0914	7.0005	2.4375	6.3884	1.8709		6.9646	8.0254
H11	3.6238	2.7233	4.8485	2.1265	6.0503	1.0918	4.9794	3.0916	6.2933	6.9646		1.8709
H12	4.6053	3.4265	5.9951	2.1190	7.0005	1.0914	6.3884	2.4375	6.9646	8.0254	1.8709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.435
C1	C3	H7	116.172	C2	C1	C3	180.000
C2	C4	C6	124.435	C2	C4	H8	116.172
C3	C5	H9	121.374	C3	C5	H10	120.675
C4	C6	H11	121.374	C4	C6	H12	120.675
C5	C3	H7	119.392	C6	C4	H8	119.392
H9	C5	H10	117.951	H11	C6	H12	117.951

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

using model chemistry: HSEh1PBE/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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Number	Element	Mulliken
1	C	0.086
2	C	0.086
3	C	-0.232
4	C	-0.232
5	C	0.008
6	C	0.008
7	H	0.043
8	H	0.043
9	H	0.044
10	H	0.051
11	H	0.044
12	H	0.051

	x	y	z
x	9.561	4.548	0.000
y	4.548	20.423	0.000
z	0.000	0.000	3.791

<r²>	248.984
(<r²>)^1/2	15.779

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

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

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