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	hartrees
Energy at 0K	-231.504527
Energy at 298.15K	-231.508281
HF Energy	-230.650781
Nuclear repulsion energy	174.463445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3275	3128	0.00
2	A_g	3194	3050	0.00
3	A_g	3177	3035	0.00
4	A_g	2337	2232	0.00
5	A_g	1684	1608	0.00
6	A_g	1457	1392	0.00
7	A_g	1337	1277	0.00
8	A_g	1098	1049	0.00
9	A_g	721	689	0.00
10	A_g	537	512	0.00
11	A_g	226	216	0.00
12	A_u	1006	961	47.50
13	A_u	933	891	68.41
14	A_u	670	640	8.64
15	A_u	179	171	6.75
16	A_u	34	32	0.06
17	B_g	1004	959	0.00
18	B_g	933	891	0.00
19	B_g	659	629	0.00
20	B_g	314	300	0.00
21	B_u	3275	3128	19.52
22	B_u	3194	3050	21.25
23	B_u	3177	3035	5.00
24	B_u	1709	1632	27.75
25	B_u	1475	1409	5.32
26	B_u	1334	1274	6.24
27	B_u	1219	1164	15.75
28	B_u	1023	977	0.07
29	B_u	532	508	7.62
30	B_u	111	106	2.20

Atom	x (Å)	y (Å)
C1	0.000	0.607
C2	0.000	-0.607
C3	0.000	2.044
C4	0.000	-2.044
C5	1.119	2.785
C6	-1.119	-2.785
H7	-0.974	2.528
H8	0.974	-2.528
H9	2.104	2.326
H10	1.067	3.869
H11	-2.104	-2.326
H12	-1.067	-3.869

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2134	1.4370	2.6503	2.4490	3.5715	2.1545	3.2829	2.7167	3.4327	3.6089	4.6014
C2	1.2134		2.6503	1.4370	3.5715	2.4490	3.2829	2.1545	3.6089	4.6014	2.7167	3.4327
C3	1.4370	2.6503		4.0873	1.3425	4.9566	1.0882	4.6746	2.1224	2.1147	4.8495	6.0085
C4	2.6503	1.4370	4.0873		4.9566	1.3425	4.6746	1.0882	4.8495	6.0085	2.1224	2.1147
C5	2.4490	3.5715	1.3425	4.9566		6.0028	2.1094	5.3151	1.0860	1.0857	6.0421	7.0042
C6	3.5715	2.4490	4.9566	1.3425	6.0028		5.3151	2.1094	6.0421	7.0042	1.0860	1.0857
H7	2.1545	3.2829	1.0882	4.6746	2.1094	5.3151		5.4191	3.0846	2.4426	4.9837	6.3982
H8	3.2829	2.1545	4.6746	1.0882	5.3151	2.1094	5.4191		4.9837	6.3982	3.0846	2.4426
H9	2.7167	3.6089	2.1224	4.8495	1.0860	6.0421	3.0846	4.9837		1.8591	6.2720	6.9594
H10	3.4327	4.6014	2.1147	6.0085	1.0857	7.0042	2.4426	6.3982	1.8591		6.9594	8.0275
H11	3.6089	2.7167	4.8495	2.1224	6.0421	1.0860	4.9837	3.0846	6.2720	6.9594		1.8591
H12	4.6014	3.4327	6.0085	2.1147	7.0042	1.0857	6.3982	2.4426	6.9594	8.0275	1.8591

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.511
C1	C3	H7	116.443	C2	C1	C3	180.000
C2	C4	C6	123.511	C2	C4	H8	116.443
C3	C5	H9	121.483	C3	C5	H10	120.754
C4	C6	H11	121.483	C4	C6	H12	120.754
C5	C3	H7	120.046	C6	C4	H8	120.046
H9	C5	H10	117.763	H11	C6	H12	117.763

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

using model chemistry: CCD/6-311G**

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/6-311G**

States and conformations

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