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	hartrees
Energy at 0K	-229.851253
Energy at 298.15K	-229.854416
Nuclear repulsion energy	184.618539

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3229	3089	5.25
2	A₁	3200	3062	5.15
3	A₁	1891	1809	5.69
4	A₁	1481	1417	0.01
5	A₁	1357	1299	1.98
6	A₁	1213	1160	0.62
7	A₁	1045	1000	19.95
8	A₁	998	955	1.02
9	A₁	629	602	0.03
10	A₂	860	823	0.00
11	A₂	831	795	0.00
12	A₂	562	538	0.00
13	A₂	469	449	0.00
14	B₁	854	817	1.80
15	B₁	729	698	84.69
16	B₁	388	372	6.13
17	B₂	3225	3085	30.72
18	B₂	3183	3045	0.54
19	B₂	1493	1428	0.91
20	B₂	1425	1363	12.58
21	B₂	1280	1225	1.40
22	B₂	1134	1085	0.17
23	B₂	926	886	3.86
24	B₂	640	612	2.41

Atom	y (Å)	z (Å)
C1	0.642	-1.266
C2	-0.642	-1.266
C3	1.478	-0.126
C4	-1.478	-0.126
C5	0.716	1.074
C6	-0.716	1.074
H7	2.566	-0.126
H8	-2.566	-0.126
H9	1.243	2.029
H10	-1.243	2.029

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2839	1.4138	2.4072	2.3406	2.7049	2.2367	3.4048	3.3494	3.7962
C2	1.2839		2.4072	1.4138	2.7049	2.3406	3.4048	2.2367	3.7962	3.3494
C3	1.4138	2.4072		2.9562	1.4211	2.5003	1.0883	4.0445	2.1676	3.4712
C4	2.4072	1.4138	2.9562		2.5003	1.4211	4.0445	1.0883	3.4712	2.1676
C5	2.3406	2.7049	1.4211	2.5003		1.4316	2.2054	3.4945	1.0914	2.1797
C6	2.7049	2.3406	2.5003	1.4211	1.4316		3.4945	2.2054	2.1797	1.0914
H7	2.2367	3.4048	1.0883	4.0445	2.2054	3.4945		5.1328	2.5288	4.3770
H8	3.4048	2.2367	4.0445	1.0883	3.4945	2.2054	5.1328		4.3770	2.5288
H9	3.3494	3.7962	2.1676	3.4712	1.0914	2.1797	2.5288	4.3770		2.4866
H10	3.7962	3.3494	3.4712	2.1676	2.1797	1.0914	4.3770	2.5288	2.4866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.256	C1	C3	C5	111.305
C1	C3	H7	126.246	C2	C1	C3	126.256
C2	C4	C6	111.305	C2	C4	H8	126.246
C3	C5	C6	122.439	C3	C5	H9	118.658
C4	C6	C5	122.439	C4	C6	H10	118.658
C5	C3	H7	122.449	C5	C6	H10	118.903
C6	C4	H8	122.449	C6	C5	H9	118.903

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2/6-31G

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: MP2/6-31G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)