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	hartrees
Energy at 0K	-230.220310
Energy at 298.15K	-230.223283
Nuclear repulsion energy	187.145835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3103	6.30
2	A₁	3264	3076	6.84
3	A₁	2000	1885	1.18
4	A₁	1522	1435	0.14
5	A₁	1353	1275	0.13
6	A₁	1190	1121	0.02
7	A₁	1079	1017	24.69
8	A₁	1026	967	3.61
9	A₁	622	586	0.09
10	A₂	904	852	0.00
11	A₂	863	813	0.00
12	A₂	473	446	0.00
13	A₂	349	329	0.00
14	B₁	904	852	0.27
15	B₁	747	704	93.17
16	B₁	377	355	6.11
17	B₂	3291	3101	21.79
18	B₂	3249	3061	1.44
19	B₂	1559	1469	1.82
20	B₂	1464	1380	8.23
21	B₂	1297	1223	0.03
22	B₂	1144	1078	0.92
23	B₂	886	835	16.90
24	B₂	559	526	24.94

Atom	y (Å)	z (Å)
C1	0.628	-1.244
C2	-0.628	-1.244
C3	1.461	-0.128
C4	-1.461	-0.128
C5	0.707	1.059
C6	-0.707	1.059
H7	2.541	-0.132
H8	-2.541	-0.132
H9	1.227	2.009
H10	-1.227	2.009

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2566	1.3923	2.3687	2.3037	2.6615	2.2127	3.3590	3.3073	3.7445
C2	1.2566		2.3687	1.3923	2.6615	2.3037	3.3590	2.2127	3.7445	3.3073
C3	1.3923	2.3687		2.9225	1.4061	2.4717	1.0802	4.0026	2.1499	3.4341
C4	2.3687	1.3923	2.9225		2.4717	1.4061	4.0026	1.0802	3.4341	2.1499
C5	2.3037	2.6615	1.4061	2.4717		1.4140	2.1869	3.4597	1.0832	2.1547
C6	2.6615	2.3037	2.4717	1.4061	1.4140		3.4597	2.1869	2.1547	1.0832
H7	2.2127	3.3590	1.0802	4.0026	2.1869	3.4597		5.0828	2.5123	4.3340
H8	3.3590	2.2127	4.0026	1.0802	3.4597	2.1869	5.0828		4.3340	2.5123
H9	3.3073	3.7445	2.1499	3.4341	1.0832	2.1547	2.5123	4.3340		2.4537
H10	3.7445	3.3073	3.4341	2.1499	2.1547	1.0832	4.3340	2.5123	2.4537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.746	C1	C3	C5	110.816
C1	C3	H7	126.537	C2	C1	C3	126.746
C2	C4	C6	110.816	C2	C4	H8	126.537
C3	C5	C6	122.439	C3	C5	H9	118.882
C4	C6	C5	122.439	C4	C6	H10	118.882
C5	C3	H7	122.648	C5	C6	H10	118.680
C6	C4	H8	122.648	C6	C5	H9	118.680

All results from a given calculation for C₆H₄ (Benzyne)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)