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	hartrees
Energy at 0K	-230.200398
Energy at 298.15K	-230.203494
HF Energy	-229.384966
Nuclear repulsion energy	187.558332

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3277	3074	4.29
2	A₁	3247	3047	6.72
3	A₁	2043	1917	2.01
4	A₁	1531	1437	0.30
5	A₁	1343	1260	0.30
6	A₁	1199	1125	0.00
7	A₁	1089	1022	24.61
8	A₁	1036	972	4.48
9	A₁	629	590	0.22
10	A₂	915	858	0.00
11	A₂	871	818	0.00
12	A₂	545	511	0.00
13	A₂	437	410	0.00
14	B₁	906	850	0.15
15	B₁	761	714	74.94
16	B₁	390	366	4.58
17	B₂	3274	3072	23.72
18	B₂	3232	3033	1.58
19	B₂	1560	1464	5.22
20	B₂	1472	1381	9.81
21	B₂	1304	1224	0.02
22	B₂	1152	1081	0.89
23	B₂	879	825	20.18
24	B₂	523	491	42.67

Atom	y (Å)	z (Å)
C1	0.625	-1.239
C2	-0.625	-1.239
C3	1.457	-0.133
C4	-1.457	-0.133
C5	0.701	1.059
C6	-0.701	1.059
H7	2.540	-0.135
H8	-2.540	-0.135
H9	1.222	2.012
H10	-1.222	2.012

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2492	1.3834	2.3566	2.2990	2.6526	2.2099	3.3509	3.3053	3.7388
C2	1.2492		2.3566	1.3834	2.6526	2.2990	3.3509	2.2099	3.7388	3.3053
C3	1.3834	2.3566		2.9137	1.4121	2.4653	1.0827	3.9964	2.1586	3.4325
C4	2.3566	1.3834	2.9137		2.4653	1.4121	3.9964	1.0827	3.4325	2.1586
C5	2.2990	2.6526	1.4121	2.4653		1.4016	2.1927	3.4536	1.0865	2.1463
C6	2.6526	2.2990	2.4653	1.4121	1.4016		3.4536	2.1927	2.1463	1.0865
H7	2.2099	3.3509	1.0827	3.9964	2.1927	3.4536		5.0791	2.5196	4.3318
H8	3.3509	2.2099	3.9964	1.0827	3.4536	2.1927	5.0791		4.3318	2.5196
H9	3.3053	3.7388	2.1586	3.4325	1.0865	2.1463	2.5196	4.3318		2.4445
H10	3.7388	3.3053	3.4325	2.1586	2.1463	1.0865	4.3318	2.5196	2.4445

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.984	C1	C3	C5	110.645
C1	C3	H7	126.878	C2	C1	C3	126.984
C2	C4	C6	110.645	C2	C4	H8	126.878
C3	C5	C6	122.371	C3	C5	H9	118.947
C4	C6	C5	122.371	C4	C6	H10	118.947
C5	C3	H7	122.477	C5	C6	H10	118.682
C6	C4	H8	122.477	C6	C5	H9	118.682

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)