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	hartrees
Energy at 0K	-231.867961
Energy at 298.15K	-231.871782
HF Energy	-231.614534
Nuclear repulsion energy	174.755704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3296	3129	0.00
2	A_g	3207	3044	0.00
3	A_g	3191	3029	0.00
4	A_g	2285	2169	0.00
5	A_g	1674	1589	0.00
6	A_g	1469	1394	0.00
7	A_g	1348	1279	0.00
8	A_g	1106	1050	0.00
9	A_g	729	692	0.00
10	A_g	531	504	0.00
11	A_g	225	213	0.00
12	A_u	1019	967	39.27
13	A_u	934	886	69.83
14	A_u	688	653	8.76
15	A_u	186	176	4.66
16	A_u	47	44	0.08
17	B_g	1015	963	0.00
18	B_g	935	887	0.00
19	B_g	695	660	0.00
20	B_g	355	337	0.00
21	B_u	3296	3129	19.55
22	B_u	3207	3044	11.03
23	B_u	3191	3029	23.83
24	B_u	1701	1614	23.74
25	B_u	1490	1414	4.81
26	B_u	1345	1277	4.54
27	B_u	1238	1175	21.27
28	B_u	1031	979	0.51
29	B_u	532	505	9.20
30	B_u	111	106	2.02

Atom	x (Å)	y (Å)
C1	0.000	0.611
C2	0.000	-0.611
C3	0.000	2.033
C4	0.000	-2.033
C5	1.112	2.787
C6	-1.112	-2.787
H7	-0.973	2.519
H8	0.973	-2.519
H9	2.101	2.343
H10	1.050	3.869
H11	-2.101	-2.343
H12	-1.050	-3.869

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2216	1.4220	2.6436	2.4441	3.5754	2.1421	3.2777	2.7232	3.4233	3.6250	4.6014
C2	1.2216		2.6436	1.4220	3.5754	2.4441	3.2777	2.1421	3.6250	4.6014	2.7232	3.4233
C3	1.4220	2.6436		4.0655	1.3440	4.9466	1.0880	4.6547	2.1240	2.1153	4.8542	5.9946
C4	2.6436	1.4220	4.0655		4.9466	1.3440	4.6547	1.0880	4.8542	5.9946	2.1240	2.1153
C5	2.4441	3.5754	1.3440	4.9466		6.0019	2.1026	5.3081	1.0841	1.0838	6.0536	6.9987
C6	3.5754	2.4441	4.9466	1.3440	6.0019		5.3081	2.1026	6.0536	6.9987	1.0841	1.0838
H7	2.1421	3.2777	1.0880	4.6547	2.1026	5.3081		5.4011	3.0794	2.4321	4.9913	6.3887
H8	3.2777	2.1421	4.6547	1.0880	5.3081	2.1026	5.4011		4.9913	6.3887	3.0794	2.4321
H9	2.7232	3.6250	2.1240	4.8542	1.0841	6.0536	3.0794	4.9913		1.8532	6.2945	6.9657
H10	3.4233	4.6014	2.1153	5.9946	1.0838	6.9987	2.4321	6.3887	1.8532		6.9657	8.0182
H11	3.6250	2.7232	4.8542	2.1240	6.0536	1.0841	4.9913	3.0794	6.2945	6.9657		1.8532
H12	4.6014	3.4233	5.9946	2.1153	6.9987	1.0838	6.3887	2.4321	6.9657	8.0182	1.8532

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.150
C1	C3	H7	116.550	C2	C1	C3	180.000
C2	C4	C6	124.150	C2	C4	H8	116.550
C3	C5	H9	121.666	C3	C5	H10	120.845
C4	C6	H11	121.666	C4	C6	H12	120.845
C5	C3	H7	119.300	C6	C4	H8	119.300
H9	C5	H10	117.489	H11	C6	H12	117.489

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

using model chemistry: B2PLYP/6-31G*

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	0.015
2	C	0.015
3	C	-0.197
4	C	-0.197
5	C	-0.316
6	C	-0.316
7	H	0.174
8	H	0.174
9	H	0.165
10	H	0.159
11	H	0.165
12	H	0.159

	x	y	z
x	8.814	4.057	0.000
y	4.057	18.534	0.000
z	0.000	0.000	3.131

<r²>	249.222
(<r²>)^1/2	15.787

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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