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	hartrees
Energy at 0K	-229.876100
Energy at 298.15K	-229.879332
Nuclear repulsion energy	184.962304

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3199	3069	5.35
2	A₁	3169	3040	9.35
3	A₁	1924	1846	5.79
4	A₁	1493	1432	0.59
5	A₁	1313	1260	0.64
6	A₁	1195	1147	0.10
7	A₁	1050	1008	20.03
8	A₁	1006	965	1.68
9	A₁	633	608	0.02
10	A₂	883	847	0.00
11	A₂	847	812	0.00
12	A₂	606	581	0.00
13	A₂	475	456	0.00
14	B₁	877	842	0.42
15	B₁	732	703	79.40
16	B₁	388	373	5.78
17	B₂	3195	3065	34.09
18	B₂	3151	3024	1.20
19	B₂	1531	1469	0.01
20	B₂	1449	1390	13.81
21	B₂	1279	1227	1.10
22	B₂	1135	1089	0.12
23	B₂	962	923	2.45
24	B₂	653	627	1.24

Atom	y (Å)	z (Å)
C1	0.637	-1.262
C2	-0.637	-1.262
C3	1.474	-0.128
C4	-1.474	-0.128
C5	0.715	1.074
C6	-0.715	1.074
H7	2.565	-0.132
H8	-2.565	-0.132
H9	1.242	2.032
H10	-1.242	2.032

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2731	1.4100	2.3961	2.3375	2.6991	2.2347	3.3946	3.3499	3.7926
C2	1.2731		2.3961	1.4100	2.6991	2.3375	3.3946	2.2347	3.7926	3.3499
C3	1.4100	2.3961		2.9480	1.4211	2.4976	1.0905	4.0385	2.1728	3.4703
C4	2.3961	1.4100	2.9480		2.4976	1.4211	4.0385	1.0905	3.4703	2.1728
C5	2.3375	2.6991	1.4211	2.4976		1.4309	2.2077	3.4947	1.0937	2.1795
C6	2.6991	2.3375	2.4976	1.4211	1.4309		3.4947	2.2077	2.1795	1.0937
H7	2.2347	3.3946	1.0905	4.0385	2.2077	3.4947		5.1290	2.5369	4.3790
H8	3.3946	2.2347	4.0385	1.0905	3.4947	2.2077	5.1290		4.3790	2.5369
H9	3.3499	3.7926	2.1728	3.4703	1.0937	2.1795	2.5369	4.3790		2.4838
H10	3.7926	3.3499	3.4703	2.1728	2.1795	1.0937	4.3790	2.5369	2.4838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.437	C1	C3	C5	111.302
C1	C3	H7	126.200	C2	C1	C3	126.437
C2	C4	C6	111.302	C2	C4	H8	126.200
C3	C5	C6	122.261	C3	C5	H9	118.964
C4	C6	C5	122.261	C4	C6	H10	118.964
C5	C3	H7	122.498	C5	C6	H10	118.774
C6	C4	H8	122.498	C6	C5	H9	118.774

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)