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	hartrees
Energy at 0K	-229.775626
Energy at 298.15K	-229.778917
Nuclear repulsion energy	186.608690

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3304	3098	4.55
2	A₁	3269	3065	7.92
3	A₁	2070	1941	1.70
4	A₁	1542	1446	0.44
5	A₁	1356	1272	0.85
6	A₁	1232	1155	0.01
7	A₁	1084	1017	24.90
8	A₁	1041	976	3.78
9	A₁	659	618	0.24
10	A₂	960	900	0.00
11	A₂	899	843	0.00
12	A₂	599	562	0.00
13	A₂	477	448	0.00
14	B₁	950	891	0.26
15	B₁	782	733	89.30
16	B₁	410	384	6.95
17	B₂	3298	3093	33.09
18	B₂	3250	3048	2.26
19	B₂	1567	1469	11.19
20	B₂	1490	1397	6.46
21	B₂	1323	1240	0.28
22	B₂	1172	1099	0.59
23	B₂	915	858	28.37
24	B₂	550	516	60.43

Atom	y (Å)	z (Å)
C1	0.626	-1.247
C2	-0.626	-1.247
C3	1.467	-0.129
C4	-1.467	-0.129
C5	0.711	1.062
C6	-0.711	1.062
H7	2.549	-0.134
H8	-2.549	-0.134
H9	1.231	2.014
H10	-1.231	2.014

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2528	1.3988	2.3734	2.3105	2.6681	2.2209	3.3642	3.3162	3.7527
C2	1.2528		2.3734	1.3988	2.6681	2.3105	3.3642	2.2209	3.7527	3.3162
C3	1.3988	2.3734		2.9344	1.4111	2.4822	1.0813	4.0157	2.1556	3.4458
C4	2.3734	1.3988	2.9344		2.4822	1.4111	4.0157	1.0813	3.4458	2.1556
C5	2.3105	2.6681	1.4111	2.4822		1.4212	2.1930	3.4717	1.0848	2.1626
C6	2.6681	2.3105	2.4822	1.4111	1.4212		3.4717	2.1930	2.1626	1.0848
H7	2.2209	3.3642	1.0813	4.0157	2.1930	3.4717		5.0970	2.5196	4.3475
H8	3.3642	2.2209	4.0157	1.0813	3.4717	2.1930	5.0970		4.3475	2.5196
H9	3.3162	3.7527	2.1556	3.4458	1.0848	2.1626	2.5196	4.3475		2.4627
H10	3.7527	3.3162	3.4458	2.1556	2.1626	1.0848	4.3475	2.5196	2.4627

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.948	C1	C3	C5	110.626
C1	C3	H7	126.670	C2	C1	C3	126.948
C2	C4	C6	110.626	C2	C4	H8	126.670
C3	C5	C6	122.425	C3	C5	H9	118.885
C4	C6	C5	122.425	C4	C6	H10	118.885
C5	C3	H7	122.704	C5	C6	H10	118.689
C6	C4	H8	122.704	C6	C5	H9	118.689

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: CISD/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: CISD/6-31G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)