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	hartrees
Energy at 0K	-230.185140
Energy at 298.15K	-230.188112
Nuclear repulsion energy	186.922491

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3083	4.69
2	A₁	3209	3056	8.55
3	A₁	1980	1885	3.64
4	A₁	1516	1443	0.29
5	A₁	1340	1276	0.44
6	A₁	1192	1135	0.06
7	A₁	1073	1022	21.77
8	A₁	1025	976	2.78
9	A₁	622	592	0.11
10	A₂	911	868	0.00
11	A₂	860	819	0.00
12	A₂	539	513	0.00
13	A₂	408	389	0.00
14	B₁	902	859	0.22
15	B₁	753	717	71.32
16	B₁	389	370	4.68
17	B₂	3234	3080	32.20
18	B₂	3193	3041	2.08
19	B₂	1547	1473	9.75
20	B₂	1457	1387	7.71
21	B₂	1291	1229	0.03
22	B₂	1144	1089	0.84
23	B₂	859	818	26.71
24	B₂	442	421	84.26

Atom	y (Å)	z (Å)
C1	0.629	-1.245
C2	-0.629	-1.245
C3	1.461	-0.128
C4	-1.461	-0.128
C5	0.707	1.059
C6	-0.707	1.059
H7	2.548	-0.132
H8	-2.548	-0.132
H9	1.230	2.015
H10	-1.230	2.015

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2589	1.3930	2.3707	2.3056	2.6639	2.2187	3.3674	3.3153	3.7534
C2	1.2589		2.3707	1.3930	2.6639	2.3056	3.3674	2.2187	3.7534	3.3153
C3	1.3930	2.3707		2.9228	1.4063	2.4722	1.0870	4.0098	2.1557	3.4404
C4	2.3707	1.3930	2.9228		2.4722	1.4063	4.0098	1.0870	3.4404	2.1557
C5	2.3056	2.6639	1.4063	2.4722		1.4145	2.1926	3.4666	1.0898	2.1603
C6	2.6639	2.3056	2.4722	1.4063	1.4145		3.4666	2.1926	2.1603	1.0898
H7	2.2187	3.3674	1.0870	4.0098	2.1926	3.4666		5.0969	2.5195	4.3457
H8	3.3674	2.2187	4.0098	1.0870	3.4666	2.1926	5.0969		4.3457	2.5195
H9	3.3153	3.7534	2.1557	3.4404	1.0898	2.1603	2.5195	4.3457		2.4598
H10	3.7534	3.3153	3.4404	2.1557	2.1603	1.0898	4.3457	2.5195	2.4598

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.672	C1	C3	C5	110.898
C1	C3	H7	126.476	C2	C1	C3	126.672
C2	C4	C6	110.898	C2	C4	H8	126.476
C3	C5	C6	122.430	C3	C5	H9	118.911
C4	C6	C5	122.430	C4	C6	H10	118.911
C5	C3	H7	122.625	C5	C6	H10	118.659
C6	C4	H8	122.625	C6	C5	H9	118.659

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: QCISD/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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All results from a given calculation for C6H4 (Benzyne)

using model chemistry: QCISD/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)