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	hartrees
Energy at 0K	-229.883113
Energy at 298.15K	-229.886196
Nuclear repulsion energy	184.732877

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3191	3075	5.18
2	A₁	3161	3046	9.79
3	A₁	1900	1831	7.44
4	A₁	1486	1432	0.79
5	A₁	1307	1259	0.75
6	A₁	1192	1148	0.14
7	A₁	1043	1005	18.86
8	A₁	1000	963	1.34
9	A₁	630	607	0.01
10	A₂	882	850	0.00
11	A₂	839	808	0.00
12	A₂	551	531	0.00
13	A₂	447	430	0.00
14	B₁	879	847	0.48
15	B₁	733	706	79.01
16	B₁	388	374	5.66
17	B₂	3187	3071	38.73
18	B₂	3143	3029	2.02
19	B₂	1509	1454	7.83
20	B₂	1438	1386	6.29
21	B₂	1273	1226	0.45
22	B₂	1129	1088	0.29
23	B₂	894	861	26.62
24	B₂	545	525	46.11

Atom	y (Å)	z (Å)
C1	0.638	-1.265
C2	-0.638	-1.265
C3	1.475	-0.128
C4	-1.475	-0.128
C5	0.716	1.075
C6	-0.716	1.075
H7	2.566	-0.133
H8	-2.566	-0.133
H9	1.243	2.034
H10	-1.243	2.034

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2765	1.4117	2.3999	2.3412	2.7035	2.2357	3.3985	3.3537	3.7973
C2	1.2765		2.3999	1.4117	2.7035	2.3412	3.3985	2.2357	3.7973	3.3537
C3	1.4117	2.3999		2.9507	1.4228	2.4999	1.0908	4.0415	2.1745	3.4730
C4	2.3999	1.4117	2.9507		2.4999	1.4228	4.0415	1.0908	3.4730	2.1745
C5	2.3412	2.7035	1.4228	2.4999		1.4318	2.2096	3.4973	1.0940	2.1806
C6	2.7035	2.3412	2.4999	1.4228	1.4318		3.4973	2.2096	2.1806	1.0940
H7	2.2357	3.3985	1.0908	4.0415	2.2096	3.4973		5.1323	2.5390	4.3819
H8	3.3985	2.2357	4.0415	1.0908	3.4973	2.2096	5.1323		4.3819	2.5390
H9	3.3537	3.7973	2.1745	3.4730	1.0940	2.1806	2.5390	4.3819		2.4852
H10	3.7973	3.3537	3.4730	2.1745	2.1806	1.0940	4.3819	2.5390	2.4852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.368	C1	C3	C5	111.372
C1	C3	H7	126.119	C2	C1	C3	126.368
C2	C4	C6	111.372	C2	C4	H8	126.119
C3	C5	C6	122.260	C3	C5	H9	118.958
C4	C6	C5	122.260	C4	C6	H10	118.958
C5	C3	H7	122.509	C5	C6	H10	118.782
C6	C4	H8	122.509	C6	C5	H9	118.782

All results from a given calculation for C₆H₄ (Benzyne)

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

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)