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	hartrees
Energy at 0K	-226.956293
Energy at 298.15K	-226.959465
Nuclear repulsion energy	183.829133

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3522	3131	0.81
2	A₁	3506	3117	7.83
3	A₁	1924	1710	22.02
4	A₁	1563	1389	1.35
5	A₁	1417	1260	0.00
6	A₁	1236	1099	0.72
7	A₁	1066	947	2.04
8	A₁	1030	916	1.96
9	A₁	636	565	0.07
10	A₂	1055	938	0.00
11	A₂	943	838	0.00
12	A₂	806	716	0.00
13	A₂	511	454	0.00
14	B₁	1007	895	0.06
15	B₁	791	703	18.75
16	B₁	421	374	1.11
17	B₂	3515	3125	3.65
18	B₂	3500	3111	0.14
19	B₂	1643	1460	0.97
20	B₂	1503	1336	24.81
21	B₂	1322	1175	10.74
22	B₂	1197	1064	2.79
23	B₂	1023	909	1.49
24	B₂	691	614	0.57

Atom	y (Å)	z (Å)
C1	0.640	-1.275
C2	-0.640	-1.275
C3	1.483	-0.119
C4	-1.483	-0.119
C5	0.726	1.072
C6	-0.726	1.072
H7	2.585	-0.114
H8	-2.585	-0.114
H9	1.249	2.042
H10	-1.249	2.042

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2810	1.4304	2.4178	2.3480	2.7154	2.2646	3.4282	3.3720	3.8170
C2	1.2810		2.4178	1.4304	2.7154	2.3480	3.4282	2.2646	3.8170	3.3720
C3	1.4304	2.4178		2.9660	1.4106	2.5095	1.1024	4.0684	2.1733	3.4830
C4	2.4178	1.4304	2.9660		2.5095	1.4106	4.0684	1.1024	3.4830	2.1733
C5	2.3480	2.7154	1.4106	2.5095		1.4524	2.2055	3.5177	1.1020	2.2004
C6	2.7154	2.3480	2.5095	1.4106	1.4524		3.5177	2.2055	2.2004	1.1020
H7	2.2646	3.4282	1.1024	4.0684	2.2055	3.5177		5.1708	2.5372	4.3991
H8	3.4282	2.2646	4.0684	1.1024	3.5177	2.2055	5.1708		4.3991	2.5372
H9	3.3720	3.8170	2.1733	3.4830	1.1020	2.2004	2.5372	4.3991		2.4976
H10	3.8170	3.3720	3.4830	2.1733	2.2004	1.1020	4.3991	2.5372	2.4976

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.085	C1	C3	C5	111.469
C1	C3	H7	126.299	C2	C1	C3	126.085
C2	C4	C6	111.469	C2	C4	H8	126.299
C3	C5	C6	122.446	C3	C5	H9	119.245
C4	C6	C5	122.446	C4	C6	H10	119.245
C5	C3	H7	122.232	C5	C6	H10	118.309
C6	C4	H8	122.232	C6	C5	H9	118.309

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2=FULL/STO-3G

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=FULL/STO-3G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)