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	hartrees
Energy at 0K	-230.777738
Energy at 298.15K	-230.781548
HF Energy	-230.777738
Nuclear repulsion energy	175.261537

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3206	3146	0.00
2	A_g	3111	3053	0.00
3	A_g	3078	3020	0.00
4	A_g	2277	2234	0.00
5	A_g	1633	1603	0.00
6	A_g	1391	1365	0.00
7	A_g	1280	1257	0.00
8	A_g	1054	1034	0.00
9	A_g	729	715	0.00
10	A_g	535	525	0.00
11	A_g	219	215	0.00
12	A_u	971	953	36.47
13	A_u	884	868	81.71
14	A_u	669	657	13.67
15	A_u	191	187	4.62
16	A_u	61	60	0.13
17	B_g	964	946	0.00
18	B_g	885	868	0.00
19	B_g	719	705	0.00
20	B_g	404	397	0.00
21	B_u	3206	3146	7.09
22	B_u	3111	3053	0.69
23	B_u	3078	3021	18.05
24	B_u	1677	1646	23.96
25	B_u	1424	1397	5.39
26	B_u	1282	1258	5.70
27	B_u	1227	1204	11.24
28	B_u	992	973	4.31
29	B_u	512	503	8.72
30	B_u	110	108	2.16

Atom	x (Å)	y (Å)
C1	0.000	0.613
C2	0.000	-0.613
C3	0.000	2.014
C4	0.000	-2.014
C5	1.110	2.774
C6	-1.110	-2.774
H7	-0.984	2.507
H8	0.984	-2.507
H9	2.107	2.323
H10	1.043	3.866
H11	-2.107	-2.323
H12	-1.043	-3.866

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2261	1.4008	2.6270	2.4290	3.5640	2.1343	3.2716	2.7141	3.4158	3.6144	4.5986
C2	1.2261		2.6270	1.4008	3.5640	2.4290	3.2716	2.1343	3.6144	4.5986	2.7141	3.4158
C3	1.4008	2.6270		4.0278	1.3449	4.9145	1.1004	4.6268	2.1301	2.1252	4.8221	5.9714
C4	2.6270	1.4008	4.0278		4.9145	1.3449	4.6268	1.1004	4.8221	5.9714	2.1301	2.1252
C5	2.4290	3.5640	1.3449	4.9145		5.9749	2.1103	5.2824	1.0948	1.0941	6.0275	6.9797
C6	3.5640	2.4290	4.9145	1.3449	5.9749		5.2824	2.1103	6.0275	6.9797	1.0948	1.0941
H7	2.1343	3.2716	1.1004	4.6268	2.1103	5.2824		5.3864	3.0966	2.4396	4.9595	6.3732
H8	3.2716	2.1343	4.6268	1.1004	5.2824	2.1103	5.3864		4.9595	6.3732	3.0966	2.4396
H9	2.7141	3.6144	2.1301	4.8221	1.0948	6.0275	3.0966	4.9595		1.8744	6.2735	6.9447
H10	3.4158	4.5986	2.1252	5.9714	1.0941	6.9797	2.4396	6.3732	1.8744		6.9447	8.0079
H11	3.6144	2.7141	4.8221	2.1301	6.0275	1.0948	4.9595	3.0966	6.2735	6.9447		1.8744
H12	4.5986	3.4158	5.9714	2.1252	6.9797	1.0941	6.3732	2.4396	6.9447	8.0079	1.8744

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	124.401
C1	C3	H7	116.631	C2	C1	C3	180.000
C2	C4	C6	124.401	C2	C4	H8	116.631
C3	C5	H9	121.305	C3	C5	H10	120.884
C4	C6	H11	121.305	C4	C6	H12	120.884
C5	C3	H7	118.968	C6	C4	H8	118.968
H9	C5	H10	117.811	H11	C6	H12	117.811

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

using model chemistry: LSDA/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	0.053
2	C	0.053
3	C	-0.238
4	C	-0.238
5	C	-0.353
6	C	-0.353
7	H	0.186
8	H	0.186
9	H	0.179
10	H	0.173
11	H	0.179
12	H	0.173

	x	y	z
x	9.147	4.565	0.000
y	4.565	21.189	0.000
z	0.000	0.000	3.199

<r²>	246.883
(<r²>)^1/2	15.713

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

using model chemistry: LSDA/6-31G*

States and conformations

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