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	hartrees
Energy at 0K	-230.239395
Energy at 298.15K	-230.242284
Nuclear repulsion energy	186.921644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3288	3088	6.85
2	A₁	3263	3065	2.79
3	A₁	1953	1834	1.32
4	A₁	1518	1426	1.49
5	A₁	1402	1316	0.60
6	A₁	1190	1118	0.69
7	A₁	1080	1014	22.71
8	A₁	1015	954	3.29
9	A₁	612	575	0.03
10	A₂	885	831	0.00
11	A₂	846	795	0.00
12	A₂	458	430	0.00
13	A₂	304	285	0.00
14	B₁	880	826	0.70
15	B₁	739	694	98.23
16	B₁	372	349	5.91
17	B₂	3286	3086	15.96
18	B₂	3249	3051	0.43
19	B₂	1514	1422	0.58
20	B₂	1439	1352	9.99
21	B₂	1290	1212	0.01
22	B₂	1133	1064	1.15
23	B₂	874	821	11.28
24	B₂	586	551	11.16

Atom	y (Å)	z (Å)
C1	0.635	-1.244
C2	-0.635	-1.244
C3	1.464	-0.128
C4	-1.464	-0.128
C5	0.706	1.058
C6	-0.706	1.058
H7	2.545	-0.125
H8	-2.545	-0.125
H9	1.227	2.007
H10	-1.227	2.007

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2698	1.3908	2.3776	2.3032	2.6640	2.2135	3.3708	3.3050	3.7469
C2	1.2698		2.3776	1.3908	2.6640	2.3032	3.3708	2.2135	3.7469	3.3050
C3	1.3908	2.3776		2.9284	1.4076	2.4726	1.0805	4.0089	2.1481	3.4354
C4	2.3776	1.3908	2.9284		2.4726	1.4076	4.0089	1.0805	3.4354	2.1481
C5	2.3032	2.6640	1.4076	2.4726		1.4112	2.1867	3.4589	1.0832	2.1534
C6	2.6640	2.3032	2.4726	1.4076	1.4112		3.4589	2.1867	2.1534	1.0832
H7	2.2135	3.3708	1.0805	4.0089	2.1867	3.4589		5.0894	2.5064	4.3329
H8	3.3708	2.2135	4.0089	1.0805	3.4589	2.1867	5.0894		4.3329	2.5064
H9	3.3050	3.7469	2.1481	3.4354	1.0832	2.1534	2.5064	4.3329		2.4545
H10	3.7469	3.3050	3.4354	2.1481	2.1534	1.0832	4.3329	2.5064	2.4545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.604	C1	C3	C5	110.784
C1	C3	H7	126.747	C2	C1	C3	126.604
C2	C4	C6	110.784	C2	C4	H8	126.747
C3	C5	C6	122.612	C3	C5	H9	118.599
C4	C6	C5	122.612	C4	C6	H10	118.599
C5	C3	H7	122.469	C5	C6	H10	118.789
C6	C4	H8	122.469	C6	C5	H9	118.789

All results from a given calculation for C₆H₄ (Benzyne)

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

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)