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	hartrees
Energy at 0K	-230.191294
Energy at 298.15K	-230.194447
Nuclear repulsion energy	187.025323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3257	3069	4.89
2	A₁	3234	3047	3.13
3	A₁	1960	1847	3.21
4	A₁	1525	1437	0.18
5	A₁	1406	1325	1.28
6	A₁	1203	1134	0.78
7	A₁	1085	1023	20.28
8	A₁	1023	964	2.38
9	A₁	616	581	0.09
10	A₂	896	844	0.00
11	A₂	857	807	0.00
12	A₂	564	531	0.00
13	A₂	472	445	0.00
14	B₁	882	831	0.68
15	B₁	750	706	74.37
16	B₁	389	366	4.56
17	B₂	3254	3066	19.66
18	B₂	3220	3034	0.38
19	B₂	1526	1438	1.04
20	B₂	1446	1362	13.58
21	B₂	1295	1220	0.08
22	B₂	1143	1077	0.66
23	B₂	883	832	10.17
24	B₂	592	557	10.49

Atom	y (Å)	z (Å)
C1	0.634	-1.243
C2	-0.634	-1.243
C3	1.462	-0.128
C4	-1.462	-0.128
C5	0.705	1.056
C6	-0.705	1.056
H7	2.548	-0.125
H8	-2.548	-0.125
H9	1.228	2.010
H10	-1.228	2.010

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2681	1.3894	2.3747	2.3006	2.6610	2.2168	3.3730	3.3073	3.7488
C2	1.2681		2.3747	1.3894	2.6610	2.3006	3.3730	2.2168	3.7488	3.3073
C3	1.3894	2.3747		2.9245	1.4053	2.4697	1.0859	4.0104	2.1506	3.4366
C4	2.3747	1.3894	2.9245		2.4697	1.4053	4.0104	1.0859	3.4366	2.1506
C5	2.3006	2.6610	1.4053	2.4697		1.4103	2.1890	3.4611	1.0881	2.1561
C6	2.6610	2.3006	2.4697	1.4053	1.4103		3.4611	2.1890	2.1561	1.0881
H7	2.2168	3.3730	1.0859	4.0104	2.1890	3.4611		5.0962	2.5101	4.3383
H8	3.3730	2.2168	4.0104	1.0859	3.4611	2.1890	5.0962		4.3383	2.5101
H9	3.3073	3.7488	2.1506	3.4366	1.0881	2.1561	2.5101	4.3383		2.4568
H10	3.7488	3.3073	3.4366	2.1506	2.1561	1.0881	4.3383	2.5101	2.4568

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.590	C1	C3	C5	110.811
C1	C3	H7	126.733	C2	C1	C3	126.590
C2	C4	C6	110.811	C2	C4	H8	126.733
C3	C5	C6	122.599	C3	C5	H9	118.656
C4	C6	C5	122.599	C4	C6	H10	118.656
C5	C3	H7	122.456	C5	C6	H10	118.744
C6	C4	H8	122.456	C6	C5	H9	118.744

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2=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: MP2=FULL/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)