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	hartrees
Energy at 0K	-228.709238
Energy at 298.15K	-228.712436
Nuclear repulsion energy	184.864904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3182	3086
2	A₁	3157	3061
3	A₁	1845	1789
4	A₁	1462	1418
5	A₁	1281	1242
6	A₁	1179	1144
7	A₁	1014	983
8	A₁	967	938
9	A₁	636	616
10	A₂	906	879
11	A₂	843	818
12	A₂	633	614
13	A₂	475	461
14	B₁	884	857
15	B₁	731	709
16	B₁	392	381
17	B₂	3177	3081
18	B₂	3140	3045
19	B₂	1455	1411
20	B₂	1408	1365
21	B₂	1253	1216
22	B₂	1097	1064
23	B₂	906	879
24	B₂	598	580

Atom	y (Å)	z (Å)
C1	0.639	-1.263
C2	-0.639	-1.263
C3	1.475	-0.129
C4	-1.475	-0.129
C5	0.714	1.076
C6	-0.714	1.076
H7	2.563	-0.131
H8	-2.563	-0.131
H9	1.242	2.030
H10	-1.242	2.030

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2771	1.4090	2.3986	2.3398	2.7014	2.2330	3.3961	3.3482	3.7925
C2	1.2771		2.3986	1.4090	2.7014	2.3398	3.3961	2.2330	3.7925	3.3482
C3	1.4090	2.3986		2.9504	1.4254	2.4987	1.0881	4.0385	2.1722	3.4710
C4	2.3986	1.4090	2.9504		2.4987	1.4254	4.0385	1.0881	3.4710	2.1722
C5	2.3398	2.7014	1.4254	2.4987		1.4274	2.2084	3.4921	1.0912	2.1764
C6	2.7014	2.3398	2.4987	1.4254	1.4274		3.4921	2.2084	2.1764	1.0912
H7	2.2330	3.3961	1.0881	4.0385	2.2084	3.4921		5.1266	2.5330	4.3763
H8	3.3961	2.2330	4.0385	1.0881	3.4921	2.2084	5.1266		4.3763	2.5330
H9	3.3482	3.7925	2.1722	3.4710	1.0912	2.1764	2.5330	4.3763		2.4843
H10	3.7925	3.3482	3.4710	2.1722	2.1764	1.0912	4.3763	2.5330	2.4843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.428	C1	C3	C5	111.280
C1	C3	H7	126.346	C2	C1	C3	126.428
C2	C4	C6	111.280	C2	C4	H8	126.346
C3	C5	C6	122.292	C3	C5	H9	118.742
C4	C6	C5	122.292	C4	C6	H10	118.742
C5	C3	H7	122.374	C5	C6	H10	118.967
C6	C4	H8	122.374	C6	C5	H9	118.967

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP4/3-21G

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: MP4/3-21G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)