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	hartrees
Energy at 0K	-230.216933
Energy at 298.15K	-230.219926
Nuclear repulsion energy	187.083648

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3091	5.19
2	A₁	3256	3066	9.10
3	A₁	1980	1864	3.71
4	A₁	1522	1433	0.10
5	A₁	1348	1269	0.17
6	A₁	1189	1119	0.07
7	A₁	1074	1011	20.49
8	A₁	1026	966	2.22
9	A₁	622	585	0.11
10	A₂	929	875	0.00
11	A₂	871	819	0.00
12	A₂	532	501	0.00
13	A₂	403	379	0.00
14	B₁	916	863	0.19
15	B₁	758	714	63.00
16	B₁	388	365	4.06
17	B₂	3280	3088	34.16
18	B₂	3241	3051	2.05
19	B₂	1554	1463	8.89
20	B₂	1463	1377	6.60
21	B₂	1296	1220	0.06
22	B₂	1144	1077	0.60
23	B₂	858	808	26.37
24	B₂	441	416	83.71

Atom	y (Å)	z (Å)
C1	0.629	-1.245
C2	-0.629	-1.245
C3	1.461	-0.127
C4	-1.461	-0.127
C5	0.707	1.059
C6	-0.707	1.059
H7	2.542	-0.130
H8	-2.542	-0.130
H9	1.226	2.010
H10	-1.226	2.010

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2589	1.3928	2.3702	2.3052	2.6634	2.2133	3.3612	3.3091	3.7467
C2	1.2589		2.3702	1.3928	2.6634	2.3052	3.3612	2.2133	3.7467	3.3091
C3	1.3928	2.3702		2.9216	1.4057	2.4713	1.0808	4.0024	2.1503	3.4335
C4	2.3702	1.3928	2.9216		2.4713	1.4057	4.0024	1.0808	3.4335	2.1503
C5	2.3052	2.6634	1.4057	2.4713		1.4140	2.1863	3.4594	1.0835	2.1545
C6	2.6634	2.3052	2.4713	1.4057	1.4140		3.4594	2.1863	2.1545	1.0835
H7	2.2133	3.3612	1.0808	4.0024	2.1863	3.4594		5.0832	2.5121	4.3333
H8	3.3612	2.2133	4.0024	1.0808	3.4594	2.1863	5.0832		4.3333	2.5121
H9	3.3091	3.7467	2.1503	3.4335	1.0835	2.1545	2.5121	4.3333		2.4525
H10	3.7467	3.3091	3.4335	2.1503	2.1545	1.0835	4.3333	2.5121	2.4525

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.651	C1	C3	C5	110.919
C1	C3	H7	126.505	C2	C1	C3	126.651
C2	C4	C6	110.919	C2	C4	H8	126.505
C3	C5	C6	122.429	C3	C5	H9	118.935
C4	C6	C5	122.429	C4	C6	H10	118.935
C5	C3	H7	122.576	C5	C6	H10	118.636
C6	C4	H8	122.576	C6	C5	H9	118.636

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)