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	hartrees
Energy at 0K	-230.745758
Energy at 298.15K	-230.749287
Nuclear repulsion energy	189.049990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3409	3212	5.90
2	A₁	3371	3176	15.80
3	A₁	2212	2084	0.04
4	A₁	1611	1518	0.15
5	A₁	1403	1322	0.42
6	A₁	1244	1172	0.64
7	A₁	1088	1026	30.13
8	A₁	1077	1014	4.77
9	A₁	671	632	0.77
10	A₂	1100	1036	0.00
11	A₂	971	915	0.00
12	A₂	633	596	0.00
13	A₂	444	419	0.00
14	B₁	1050	990	0.04
15	B₁	839	791	76.28
16	B₁	431	407	6.04
17	B₂	3405	3208	43.34
18	B₂	3353	3159	5.01
19	B₂	1649	1554	24.85
20	B₂	1545	1456	3.26
21	B₂	1372	1293	0.08
22	B₂	1211	1141	0.83
23	B₂	902	850	33.47
24	B₂	316	298	189.90

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	127.467	C1	C3	C5	110.028
C1	C3	H7	127.086	C2	C1	C3	127.467
C2	C4	C6	110.028	C2	C4	H8	127.086
C3	C5	C6	122.505	C3	C5	H9	119.047
C4	C6	C5	122.505	C4	C6	H10	119.047
C5	C3	H7	122.886	C5	C6	H10	118.448
C6	C4	H8	122.886	C6	C5	H9	118.448

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: G3

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: G3

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)