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	hartrees
Energy at 0K	-232.098350
Energy at 298.15K
HF Energy	-232.098350
Nuclear repulsion energy	175.520971

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3265	3265	0.00
2	A_g	3183	3183	0.00
3	A_g	3168	3168	0.00
4	A_g	2354	2354	0.00
5	A_g	1695	1695	0.00
6	A_g	1454	1454	0.00
7	A_g	1345	1345	0.00
8	A_g	1105	1105	0.00
9	A_g	730	730	0.00
10	A_g	551	551	0.00
11	A_g	231	231	0.00
12	A_u	1012	1012	38.31
13	A_u	948	948	101.14
14	A_u	680	680	13.96
15	A_u	161	161	7.98
16	A_u	23i	23i	0.00
17	B_g	1009	1009	0.00
18	B_g	948	948	0.00
19	B_g	710	710	0.00
20	B_g	369	369	0.00
21	B_u	3265	3265	22.43
22	B_u	3183	3183	26.24
23	B_u	3169	3169	10.78
24	B_u	1720	1720	27.65
25	B_u	1471	1471	6.81
26	B_u	1342	1342	4.82
27	B_u	1224	1224	22.45
28	B_u	1029	1029	0.94
29	B_u	535	535	10.02
30	B_u	110	110	2.85

Atom	x (Å)	y (Å)
C1	0.000	0.603
C2	0.000	-0.603
C3	0.000	2.027
C4	0.000	-2.027
C5	1.106	2.772
C6	-1.106	-2.772
H7	-0.975	2.509
H8	0.975	-2.509
H9	2.093	2.322
H10	1.048	3.855
H11	-2.093	-2.322
H12	-1.048	-3.855

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.2063	1.4240	2.6302	2.4346	3.5517	2.1406	3.2612	2.7087	3.4161	3.5972	4.5792
C2	1.2063		2.6302	1.4240	3.5517	2.4346	3.2612	2.1406	3.5972	4.5792	2.7087	3.4161
C3	1.4240	2.6302		4.0542	1.3336	4.9248	1.0873	4.6396	2.1140	2.1065	4.8269	5.9742
C4	2.6302	1.4240	4.0542		4.9248	1.3336	4.6396	1.0873	4.8269	5.9742	2.1140	2.1065
C5	2.4346	3.5517	1.3336	4.9248		5.9689	2.0976	5.2824	1.0846	1.0842	6.0156	6.9677
C6	3.5517	2.4346	4.9248	1.3336	5.9689		5.2824	2.0976	6.0156	6.9677	1.0846	1.0842
H7	2.1406	3.2612	1.0873	4.6396	2.0976	5.2824		5.3833	3.0737	2.4293	4.9590	6.3639
H8	3.2612	2.1406	4.6396	1.0873	5.2824	2.0976	5.3833		4.9590	6.3639	3.0737	2.4293
H9	2.7087	3.5972	2.1140	4.8269	1.0846	6.0156	3.0737	4.9590		1.8549	6.2529	6.9296
H10	3.4161	4.5792	2.1065	5.9742	1.0842	6.9677	2.4293	6.3639	1.8549		6.9296	7.9888
H11	3.5972	2.7087	4.8269	2.1140	6.0156	1.0846	4.9590	3.0737	6.2529	6.9296		1.8549
H12	4.5792	3.4161	5.9742	2.1065	6.9677	1.0842	6.3639	2.4293	6.9296	7.9888	1.8549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	180.000	C1	C3	C5	123.947
C1	C3	H7	116.305	C2	C1	C3	180.000
C2	C4	C6	123.947	C2	C4	H8	116.305
C3	C5	H9	121.563	C3	C5	H10	120.861
C4	C6	H11	121.563	C4	C6	H12	120.861
C5	C3	H7	119.748	C6	C4	H8	119.748
H9	C5	H10	117.576	H11	C6	H12	117.576

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

using model chemistry: wB97X-D/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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Number	Element	Mulliken
1	C	0.018
2	C	0.018
3	C	-0.292
4	C	-0.292
5	C	-0.411
6	C	-0.411
7	H	0.231
8	H	0.231
9	H	0.230
10	H	0.225
11	H	0.230
12	H	0.225

	x	y	z
x	9.499	4.292	0.000
y	4.292	18.867	0.000
z	0.000	0.000	4.171

<r²>	247.132
(<r²>)^1/2	15.720

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

using model chemistry: wB97X-D/6-311G*

States and conformations

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