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	hartrees
Energy at 0K	-230.174771
Energy at 298.15K	-230.177925
Nuclear repulsion energy	187.179752

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3072	4.69
2	A₁	3218	3046	7.40
3	A₁	2004	1897	2.95
4	A₁	1523	1442	0.24
5	A₁	1350	1278	0.28
6	A₁	1196	1132	0.06
7	A₁	1081	1024	22.86
8	A₁	1031	976	3.10
9	A₁	625	592	0.16
10	A₂	912	863	0.00
11	A₂	867	820	0.00
12	A₂	565	535	0.00
13	A₂	460	435	0.00
14	B₁	903	854	0.19
15	B₁	754	714	71.98
16	B₁	389	369	4.68
17	B₂	3243	3070	25.56
18	B₂	3203	3032	1.40
19	B₂	1565	1481	2.06
20	B₂	1465	1387	11.57
21	B₂	1296	1227	0.09
22	B₂	1149	1088	0.64
23	B₂	895	847	14.91
24	B₂	570	539	21.26

Atom	y (Å)	z (Å)
C1	0.628	-1.243
C2	-0.628	-1.243
C3	1.460	-0.128
C4	-1.460	-0.128
C5	0.707	1.057
C6	-0.707	1.057
H7	2.546	-0.132
H8	-2.546	-0.132
H9	1.229	2.013
H10	-1.229	2.013

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2555	1.3912	2.3666	2.3018	2.6594	2.2172	3.3630	3.3113	3.7484
C2	1.2555		2.3666	1.3912	2.6594	2.3018	3.3630	2.2172	3.7484	3.3113
C3	1.3912	2.3666		2.9195	1.4045	2.4694	1.0866	4.0061	2.1537	3.4371
C4	2.3666	1.3912	2.9195		2.4694	1.4045	4.0061	1.0866	3.4371	2.1537
C5	2.3018	2.6594	1.4045	2.4694		1.4130	2.1907	3.4635	1.0893	2.1586
C6	2.6594	2.3018	2.4694	1.4045	1.4130		3.4635	2.1907	2.1586	1.0893
H7	2.2172	3.3630	1.0866	4.0061	2.1907	3.4635		5.0928	2.5174	4.3422
H8	3.3630	2.2172	4.0061	1.0866	3.4635	2.1907	5.0928		4.3422	2.5174
H9	3.3113	3.7484	2.1537	3.4371	1.0893	2.1586	2.5174	4.3422		2.4578
H10	3.7484	3.3113	3.4371	2.1537	2.1586	1.0893	4.3422	2.5174	2.4578

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.730	C1	C3	C5	110.838
C1	C3	H7	126.527	C2	C1	C3	126.730
C2	C4	C6	110.838	C2	C4	H8	126.527
C3	C5	C6	122.433	C3	C5	H9	118.910
C4	C6	C5	122.433	C4	C6	H10	118.910
C5	C3	H7	122.635	C5	C6	H10	118.657
C6	C4	H8	122.635	C6	C5	H9	118.657

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: CCD/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: CCD/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)