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	hartrees
Energy at 0K	-230.256602
Energy at 298.15K	-230.259539
Nuclear repulsion energy	186.760824

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3082	5.69
2	A₁	3191	3055	8.83
3	A₁	1957	1874	3.43
4	A₁	1493	1430	0.37
5	A₁	1318	1262	0.88
6	A₁	1171	1121	0.00
7	A₁	1051	1006	22.80
8	A₁	1010	967	5.24
9	A₁	617	591	0.09
10	A₂	889	851	0.00
11	A₂	842	806	0.00
12	A₂	524	501	0.00
13	A₂	408	391	0.00
14	B₁	887	850	0.22
15	B₁	743	711	91.20
16	B₁	385	369	6.83
17	B₂	3216	3079	29.51
18	B₂	3175	3039	2.25
19	B₂	1523	1459	11.17
20	B₂	1435	1374	7.04
21	B₂	1271	1216	0.01
22	B₂	1127	1079	1.20
23	B₂	849	813	26.90
24	B₂	431	413	86.54

Atom	y (Å)	z (Å)
C1	0.628	-1.245
C2	-0.628	-1.245
C3	1.465	-0.128
C4	-1.465	-0.128
C5	0.709	1.060
C6	-0.709	1.060
H7	2.551	-0.133
H8	-2.551	-0.133
H9	1.231	2.016
H10	-1.231	2.016

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2556	1.3959	2.3721	2.3068	2.6647	2.2219	3.3679	3.3167	3.7539
C2	1.2556		2.3721	1.3959	2.6647	2.3068	3.3679	2.2219	3.7539	3.3167
C3	1.3959	2.3721		2.9294	1.4083	2.4769	1.0862	4.0156	2.1569	3.4445
C4	2.3721	1.3959	2.9294		2.4769	1.4083	4.0156	1.0862	3.4445	2.1569
C5	2.3068	2.6647	1.4083	2.4769		1.4173	2.1946	3.4708	1.0894	2.1625
C6	2.6647	2.3068	2.4769	1.4083	1.4173		3.4708	2.1946	2.1625	1.0894
H7	2.2219	3.3679	1.0862	4.0156	2.1946	3.4708		5.1018	2.5216	4.3496
H8	3.3679	2.2219	4.0156	1.0862	3.4708	2.1946	5.1018		4.3496	2.5216
H9	3.3167	3.7539	2.1569	3.4445	1.0894	2.1625	2.5216	4.3496		2.4620
H10	3.7539	3.3167	3.4445	2.1569	2.1625	1.0894	4.3496	2.5216	2.4620

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.836	C1	C3	C5	110.694
C1	C3	H7	126.606	C2	C1	C3	126.836
C2	C4	C6	110.694	C2	C4	H8	126.606
C3	C5	C6	122.470	C3	C5	H9	118.878
C4	C6	C5	122.470	C4	C6	H10	118.878
C5	C3	H7	122.700	C5	C6	H10	118.652
C6	C4	H8	122.700	C6	C5	H9	118.652

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: QCISD/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: QCISD/6-311G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)