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	hartrees
Energy at 0K	-230.208751
Energy at 298.15K	-230.211599
Nuclear repulsion energy	186.717068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3286	3091	6.86
2	A₁	3260	3067	2.88
3	A₁	1949	1833	1.37
4	A₁	1515	1425	1.52
5	A₁	1399	1316	0.56
6	A₁	1188	1118	0.69
7	A₁	1078	1014	22.76
8	A₁	1014	954	3.23
9	A₁	611	574	0.04
10	A₂	876	824	0.00
11	A₂	839	789	0.00
12	A₂	454	427	0.00
13	A₂	284	267	0.00
14	B₁	870	819	0.84
15	B₁	734	690	98.13
16	B₁	369	347	5.97
17	B₂	3283	3088	16.10
18	B₂	3246	3053	0.45
19	B₂	1512	1422	0.52
20	B₂	1436	1351	10.09
21	B₂	1288	1211	0.01
22	B₂	1132	1064	1.11
23	B₂	873	821	11.06
24	B₂	586	551	10.71

Atom	y (Å)	z (Å)
C1	0.636	-1.246
C2	-0.636	-1.246
C3	1.466	-0.128
C4	-1.466	-0.128
C5	0.706	1.059
C6	-0.706	1.059
H7	2.547	-0.125
H8	-2.547	-0.125
H9	1.229	2.009
H10	-1.229	2.009

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2714	1.3924	2.3803	2.3058	2.6670	2.2157	3.3743	3.3085	3.7510
C2	1.2714		2.3803	1.3924	2.6670	2.3058	3.3743	2.2157	3.7510	3.3085
C3	1.3924	2.3803		2.9316	1.4090	2.4753	1.0814	4.0131	2.1502	3.4389
C4	2.3803	1.3924	2.9316		2.4753	1.4090	4.0131	1.0814	3.4389	2.1502
C5	2.3058	2.6670	1.4090	2.4753		1.4127	2.1890	3.4625	1.0842	2.1556
C6	2.6670	2.3058	2.4753	1.4090	1.4127		3.4625	2.1890	2.1556	1.0842
H7	2.2157	3.3743	1.0814	4.0131	2.1890	3.4625		5.0945	2.5091	4.3374
H8	3.3743	2.2157	4.0131	1.0814	3.4625	2.1890	5.0945		4.3374	2.5091
H9	3.3085	3.7510	2.1502	3.4389	1.0842	2.1556	2.5091	4.3374		2.4570
H10	3.7510	3.3085	3.4389	2.1502	2.1556	1.0842	4.3374	2.5091	2.4570

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.598	C1	C3	C5	110.787
C1	C3	H7	126.726	C2	C1	C3	126.598
C2	C4	C6	110.787	C2	C4	H8	126.726
C3	C5	C6	122.615	C3	C5	H9	118.596
C4	C6	C5	122.615	C4	C6	H10	118.596
C5	C3	H7	122.487	C5	C6	H10	118.789
C6	C4	H8	122.487	C6	C5	H9	118.789

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2/6-31+G**

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: MP2/6-31+G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)