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	hartrees
Energy at 0K	-230.379169
Energy at 298.15K	-230.382289
Nuclear repulsion energy	186.817683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3244	3077	5.76
2	A₁	3220	3055	2.78
3	A₁	1934	1834	3.56
4	A₁	1498	1421	0.41
5	A₁	1376	1305	1.09
6	A₁	1166	1106	0.72
7	A₁	1066	1012	20.06
8	A₁	1005	953	4.13
9	A₁	608	576	0.08
10	A₂	891	846	0.00
11	A₂	846	803	0.00
12	A₂	521	495	0.00
13	A₂	469	445	0.00
14	B₁	881	836	0.42
15	B₁	738	700	83.14
16	B₁	381	361	5.74
17	B₂	3241	3075	16.08
18	B₂	3205	3041	0.36
19	B₂	1491	1414	0.74
20	B₂	1418	1345	12.06
21	B₂	1267	1202	0.00
22	B₂	1117	1059	0.83
23	B₂	871	826	10.72
24	B₂	589	558	9.73

Atom	y (Å)	z (Å)
C1	0.633	-1.243
C2	-0.633	-1.243
C3	1.466	-0.128
C4	-1.466	-0.128
C5	0.706	1.057
C6	-0.706	1.057
H7	2.551	-0.125
H8	-2.551	-0.125
H9	1.229	2.011
H10	-1.229	2.011

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2666	1.3917	2.3773	2.3020	2.6623	2.2199	3.3749	3.3083	3.7493
C2	1.2666		2.3773	1.3917	2.6623	2.3020	3.3749	2.2199	3.7493	3.3083
C3	1.3917	2.3773		2.9327	1.4087	2.4752	1.0844	4.0172	2.1526	3.4409
C4	2.3773	1.3917	2.9327		2.4752	1.4087	4.0172	1.0844	3.4409	2.1526
C5	2.3020	2.6623	1.4087	2.4752		1.4123	2.1910	3.4649	1.0872	2.1569
C6	2.6623	2.3020	2.4752	1.4087	1.4123		3.4649	2.1910	2.1569	1.0872
H7	2.2199	3.3749	1.0844	4.0172	2.1910	3.4649		5.1016	2.5118	4.3411
H8	3.3749	2.2199	4.0172	1.0844	3.4649	2.1910	5.1016		4.3411	2.5118
H9	3.3083	3.7493	2.1526	3.4409	1.0872	2.1569	2.5118	4.3411		2.4573
H10	3.7493	3.3083	3.4409	2.1526	2.1569	1.0872	4.3411	2.5118	2.4573

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.769	C1	C3	C5	110.571
C1	C3	H7	126.969	C2	C1	C3	126.769
C2	C4	C6	110.571	C2	C4	H8	126.969
C3	C5	C6	122.660	C3	C5	H9	118.618
C4	C6	C5	122.660	C4	C6	H10	118.618
C5	C3	H7	122.460	C5	C6	H10	118.722
C6	C4	H8	122.460	C6	C5	H9	118.722

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2=FULL/6-311G**

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/6-311G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)