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	hartrees
Energy at 0K	-230.223381
Energy at 298.15K	-230.226555
Nuclear repulsion energy	187.168708

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3290	3074	5.47
2	A₁	3268	3053	3.37
3	A₁	1960	1832	3.32
4	A₁	1527	1427	0.36
5	A₁	1411	1318	0.77
6	A₁	1196	1117	0.74
7	A₁	1086	1014	18.72
8	A₁	1022	955	2.20
9	A₁	615	575	0.08
10	A₂	912	852	0.00
11	A₂	866	809	0.00
12	A₂	555	518	0.00
13	A₂	470	440	0.00
14	B₁	895	836	0.53
15	B₁	753	704	66.31
16	B₁	387	362	3.97
17	B₂	3286	3071	21.79
18	B₂	3253	3040	0.29
19	B₂	1530	1430	0.59
20	B₂	1448	1353	12.49
21	B₂	1296	1211	0.11
22	B₂	1140	1065	0.53
23	B₂	882	824	9.96
24	B₂	593	554	10.12

Atom	y (Å)	z (Å)
C1	0.634	-1.243
C2	-0.634	-1.243
C3	1.462	-0.127
C4	-1.462	-0.127
C5	0.705	1.056
C6	-0.705	1.056
H7	2.542	-0.123
H8	-2.542	-0.123
H9	1.225	2.006
H10	-1.225	2.006

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2681	1.3891	2.3742	2.3001	2.6605	2.2122	3.3677	3.3019	3.7430
C2	1.2681		2.3742	1.3891	2.6605	2.3001	3.3677	2.2122	3.7430	3.3019
C3	1.3891	2.3742		2.9235	1.4048	2.4688	1.0804	4.0039	2.1460	3.4306
C4	2.3742	1.3891	2.9235		2.4688	1.4048	4.0039	1.0804	3.4306	2.1460
C5	2.3001	2.6605	1.4048	2.4688		1.4098	2.1834	3.4547	1.0827	2.1510
C6	2.6605	2.3001	2.4688	1.4048	1.4098		3.4547	2.1834	2.1510	1.0827
H7	2.2122	3.3677	1.0804	4.0039	2.1834	3.4547		5.0844	2.5035	4.3274
H8	3.3677	2.2122	4.0039	1.0804	3.4547	2.1834	5.0844		4.3274	2.5035
H9	3.3019	3.7430	2.1460	3.4306	1.0827	2.1510	2.5035	4.3274		2.4505
H10	3.7430	3.3019	3.4306	2.1460	2.1510	1.0827	4.3274	2.5035	2.4505

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.573	C1	C3	C5	110.826
C1	C3	H7	126.773	C2	C1	C3	126.573
C2	C4	C6	110.826	C2	C4	H8	126.773
C3	C5	C6	122.602	C3	C5	H9	118.674
C4	C6	C5	122.602	C4	C6	H10	118.674
C5	C3	H7	122.401	C5	C6	H10	118.724
C6	C4	H8	122.401	C6	C5	H9	118.724

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2=FULL/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: MP2=FULL/6-31G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)