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	hartrees
Energy at 0K	-230.031304
Energy at 298.15K	-230.034473
Nuclear repulsion energy	188.559547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3346	3091	4.98
2	A₁	3315	3062	7.83
3	A₁	2134	1971	0.70
4	A₁	1571	1451	0.13
5	A₁	1383	1278	0.39
6	A₁	1227	1133	0.02
7	A₁	1107	1023	26.24
8	A₁	1061	980	4.76
9	A₁	648	599	0.40
10	A₂	989	914	0.00
11	A₂	917	847	0.00
12	A₂	587	542	0.00
13	A₂	445	411	0.00
14	B₁	970	896	0.09
15	B₁	797	736	75.74
16	B₁	408	377	5.34
17	B₂	3342	3087	28.30
18	B₂	3298	3047	2.28
19	B₂	1605	1482	12.45
20	B₂	1510	1394	7.65
21	B₂	1339	1236	0.01
22	B₂	1183	1093	1.08
23	B₂	883	816	26.96
24	B₂	442	408	97.94

Atom	y (Å)	z (Å)
C1	0.619	-1.230
C2	-0.619	-1.230
C3	1.455	-0.129
C4	-1.455	-0.129
C5	0.703	1.048
C6	-0.703	1.048
H7	2.533	-0.133
H8	-2.533	-0.133
H9	1.220	1.998
H10	-1.220	1.998

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2371	1.3824	2.3474	2.2795	2.6337	2.2064	3.3370	3.2833	3.7148
C2	1.2371		2.3474	1.3824	2.6337	2.2795	3.3370	2.2064	3.7148	3.2833
C3	1.3824	2.3474		2.9093	1.3963	2.4581	1.0784	3.9878	2.1395	3.4175
C4	2.3474	1.3824	2.9093		2.4581	1.3963	3.9878	1.0784	3.4175	2.1395
C5	2.2795	2.6337	1.3963	2.4581		1.4067	2.1779	3.4453	1.0813	2.1454
C6	2.6337	2.2795	2.4581	1.3963	1.4067		3.4453	2.1779	2.1454	1.0813
H7	2.2064	3.3370	1.0784	3.9878	2.1779	3.4453		5.0662	2.5027	4.3162
H8	3.3370	2.2064	3.9878	1.0784	3.4453	2.1779	5.0662		4.3162	2.5027
H9	3.2833	3.7148	2.1395	3.4175	1.0813	2.1454	2.5027	4.3162		2.4409
H10	3.7148	3.2833	3.4175	2.1395	2.1454	1.0813	4.3162	2.5027	2.4409

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.214	C1	C3	C5	110.234
C1	C3	H7	126.992	C2	C1	C3	127.214
C2	C4	C6	110.234	C2	C4	H8	126.992
C3	C5	C6	122.551	C3	C5	H9	118.881
C4	C6	C5	122.551	C4	C6	H10	118.881
C5	C3	H7	122.773	C5	C6	H10	118.568
C6	C4	H8	122.773	C6	C5	H9	118.568

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: CID/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: CID/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)