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	hartrees
Energy at 0K	-230.483247
Energy at 298.15K	-230.486721
Nuclear repulsion energy	188.801741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3393	3393	6.37
2	A₁	3356	3356	15.75
3	A₁	2210	2210	0.04
4	A₁	1601	1601	0.10
5	A₁	1395	1395	0.40
6	A₁	1238	1238	0.74
7	A₁	1086	1086	28.86
8	A₁	1074	1074	6.93
9	A₁	667	667	0.83
10	A₂	1085	1085	0.00
11	A₂	963	963	0.00
12	A₂	627	627	0.00
13	A₂	432	432	0.00
14	B₁	1037	1037	0.03
15	B₁	834	834	72.22
16	B₁	428	428	5.71
17	B₂	3390	3390	42.98
18	B₂	3337	3337	4.96
19	B₂	1643	1643	24.42
20	B₂	1535	1535	3.61
21	B₂	1365	1365	0.03
22	B₂	1206	1206	1.08
23	B₂	895	895	32.97
24	B₂	295	295	195.96

Atom	y (Å)	z (Å)
C1	0.613	-1.228
C2	-0.613	-1.228
C3	1.455	-0.128
C4	-1.455	-0.128
C5	0.706	1.046
C6	-0.706	1.046
H7	2.531	-0.134
H8	-2.531	-0.134
H9	1.219	1.995
H10	-1.219	1.995

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2252	1.3853	2.3420	2.2758	2.6284	2.2079	3.3281	3.2795	3.7072
C2	1.2252		2.3420	1.3853	2.6284	2.2758	3.3281	2.2079	3.7072	3.2795
C3	1.3853	2.3420		2.9104	1.3931	2.4594	1.0756	3.9860	2.1363	3.4150
C4	2.3420	1.3853	2.9104		2.4594	1.3931	3.9860	1.0756	3.4150	2.1363
C5	2.2758	2.6284	1.3931	2.4594		1.4115	2.1735	3.4451	1.0791	2.1464
C6	2.6284	2.2758	2.4594	1.3931	1.4115		3.4451	2.1735	2.1464	1.0791
H7	2.2079	3.3281	1.0756	3.9860	2.1735	3.4451		5.0616	2.5008	4.3127
H8	3.3281	2.2079	3.9860	1.0756	3.4451	2.1735	5.0616		4.3127	2.5008
H9	3.2795	3.7072	2.1363	3.4150	1.0791	2.1464	2.5008	4.3127		2.4390
H10	3.7072	3.2795	3.4150	2.1363	2.1464	1.0791	4.3127	2.5008	2.4390

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.461	C1	C3	C5	109.991
C1	C3	H7	127.130	C2	C1	C3	127.461
C2	C4	C6	109.991	C2	C4	H8	127.130
C3	C5	C6	122.547	C3	C5	H9	119.023
C4	C6	C5	122.547	C4	C6	H10	119.023
C5	C3	H7	122.879	C5	C6	H10	118.429
C6	C4	H8	122.879	C6	C5	H9	118.429

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)