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	hartrees
Energy at 0K	-228.684433
Energy at 298.15K	-228.687633
Nuclear repulsion energy	185.448552

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3072	2.90
2	A₁	3167	3044	4.42
3	A₁	1907	1833	8.43
4	A₁	1481	1423	1.63
5	A₁	1289	1239	1.87
6	A₁	1175	1129	0.14
7	A₁	1011	971	15.96
8	A₁	983	945	3.00
9	A₁	642	617	0.00
10	A₂	935	899	0.00
11	A₂	859	825	0.00
12	A₂	625	601	0.00
13	A₂	469	451	0.00
14	B₁	914	878	0.01
15	B₁	744	715	84.01
16	B₁	397	381	6.07
17	B₂	3192	3068	23.76
18	B₂	3150	3027	1.19
19	B₂	1488	1430	12.32
20	B₂	1430	1374	3.31
21	B₂	1261	1212	1.04
22	B₂	1117	1073	0.09
23	B₂	911	875	25.54
24	B₂	570	548	41.18

Atom	y (Å)	z (Å)
C1	0.633	-1.260
C2	-0.633	-1.260
C3	1.470	-0.128
C4	-1.470	-0.128
C5	0.714	1.072
C6	-0.714	1.072
H7	2.556	-0.134
H8	-2.556	-0.134
H9	1.239	2.027
H10	-1.239	2.027

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2657	1.4076	2.3877	2.3336	2.6932	2.2288	3.3820	3.3427	3.7830
C2	1.2657		2.3877	1.4076	2.6932	2.3336	3.3820	2.2288	3.7830	3.3427
C3	1.4076	2.3877		2.9391	1.4183	2.4917	1.0865	4.0256	2.1675	3.4617
C4	2.3877	1.4076	2.9391		2.4917	1.4183	4.0256	1.0865	3.4617	2.1675
C5	2.3336	2.6932	1.4183	2.4917		1.4280	2.2017	3.4853	1.0900	2.1744
C6	2.6932	2.3336	2.4917	1.4183	1.4280		3.4853	2.2017	2.1744	1.0900
H7	2.2288	3.3820	1.0865	4.0256	2.2017	3.4853		5.1121	2.5304	4.3675
H8	3.3820	2.2288	4.0256	1.0865	3.4853	2.2017	5.1121		4.3675	2.5304
H9	3.3427	3.7830	2.1675	3.4617	1.0900	2.1744	2.5304	4.3675		2.4789
H10	3.7830	3.3427	3.4617	2.1675	2.1744	1.0900	4.3675	2.5304	2.4789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.470	C1	C3	C5	111.342
C1	C3	H7	126.174	C2	C1	C3	126.470
C2	C4	C6	111.342	C2	C4	H8	126.174
C3	C5	C6	122.188	C3	C5	H9	118.993
C4	C6	C5	122.188	C4	C6	H10	118.993
C5	C3	H7	122.484	C5	C6	H10	118.819
C6	C4	H8	122.484	C6	C5	H9	118.819

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: QCISD/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: QCISD/3-21G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)