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	hartrees
Energy at 0K	-228.653241
Energy at 298.15K	-228.656523
Nuclear repulsion energy	185.401382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3238	3080	2.70
2	A₁	3209	3053	1.49
3	A₁	1896	1803	6.29
4	A₁	1475	1404	0.53
5	A₁	1323	1258	3.62
6	A₁	1214	1155	0.06
7	A₁	1026	976	17.67
8	A₁	984	936	2.06
9	A₁	643	611	0.00
10	A₂	919	874	0.00
11	A₂	857	815	0.00
12	A₂	657	625	0.00
13	A₂	484	460	0.00
14	B₁	900	856	0.17
15	B₁	745	709	90.98
16	B₁	400	381	6.61
17	B₂	3234	3076	17.38
18	B₂	3193	3038	0.25
19	B₂	1477	1405	6.40
20	B₂	1419	1350	7.04
21	B₂	1269	1207	2.55
22	B₂	1122	1068	0.05
23	B₂	936	890	5.97
24	B₂	643	611	5.08

Atom	y (Å)	z (Å)
C1	0.636	-1.261
C2	-0.636	-1.261
C3	1.471	-0.126
C4	-1.471	-0.126
C5	0.714	1.071
C6	-0.714	1.071
H7	2.555	-0.127
H8	-2.555	-0.127
H9	1.240	2.022
H10	-1.240	2.022

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2725	1.4088	2.3936	2.3324	2.6937	2.2289	3.3869	3.3378	3.7809
C2	1.2725		2.3936	1.4088	2.6937	2.3324	3.3869	2.2289	3.7809	3.3378
C3	1.4088	2.3936		2.9429	1.4165	2.4912	1.0839	4.0268	2.1608	3.4590
C4	2.3936	1.4088	2.9429		2.4912	1.4165	4.0268	1.0839	3.4590	2.1608
C5	2.3324	2.6937	1.4165	2.4912		1.4270	2.1970	3.4813	1.0874	2.1726
C6	2.6937	2.3324	2.4912	1.4165	1.4270		3.4813	2.1970	2.1726	1.0874
H7	2.2289	3.3869	1.0839	4.0268	2.1970	3.4813		5.1107	2.5200	4.3613
H8	3.3869	2.2289	4.0268	1.0839	3.4813	2.1970	5.1107		4.3613	2.5200
H9	3.3378	3.7809	2.1608	3.4590	1.0874	2.1726	2.5200	4.3613		2.4791
H10	3.7809	3.3378	3.4590	2.1608	2.1726	1.0874	4.3613	2.5200	2.4791

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.362	C1	C3	C5	111.288
C1	C3	H7	126.313	C2	C1	C3	126.362
C2	C4	C6	111.288	C2	C4	H8	126.313
C3	C5	C6	122.350	C3	C5	H9	118.717
C4	C6	C5	122.350	C4	C6	H10	118.717
C5	C3	H7	122.399	C5	C6	H10	118.934
C6	C4	H8	122.399	C6	C5	H9	118.934

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2/3-21G*

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: MP2/3-21G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)