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	hartrees
Energy at 0K	-228.676467
Energy at 298.15K	-228.679798
Nuclear repulsion energy	185.691780

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3205	3117	2.95
2	A₁	3176	3088	4.16
3	A₁	1930	1877	6.87
4	A₁	1488	1447	1.45
5	A₁	1296	1260	1.77
6	A₁	1182	1149	0.15
7	A₁	1019	991	16.86
8	A₁	990	962	3.28
9	A₁	646	628	0.00
10	A₂	936	910	0.00
11	A₂	866	842	0.00
12	A₂	677	658	0.00
13	A₂	486	473	0.00
14	B₁	915	890	0.00
15	B₁	744	724	84.43
16	B₁	398	387	6.20
17	B₂	3201	3113	20.63
18	B₂	3160	3072	0.70
19	B₂	1505	1464	1.77
20	B₂	1443	1403	11.40
21	B₂	1269	1234	2.19
22	B₂	1124	1093	0.05
23	B₂	971	944	4.10
24	B₂	660	641	2.67

Atom	y (Å)	z (Å)
C1	0.631	-1.258
C2	-0.631	-1.258
C3	1.468	-0.128
C4	-1.468	-0.128
C5	0.713	1.071
C6	-0.713	1.071
H7	2.554	-0.134
H8	-2.554	-0.134
H9	1.239	2.025
H10	-1.239	2.025

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2625	1.4058	2.3838	2.3299	2.6888	2.2274	3.3779	3.3388	3.7782
C2	1.2625		2.3838	1.4058	2.6888	2.3299	3.3779	2.2274	3.7782	3.3388
C3	1.4058	2.3838		2.9358	1.4164	2.4890	1.0862	4.0220	2.1656	3.4587
C4	2.3838	1.4058	2.9358		2.4890	1.4164	4.0220	1.0862	3.4587	2.1656
C5	2.3299	2.6888	1.4164	2.4890		1.4269	2.1995	3.4823	1.0896	2.1730
C6	2.6888	2.3299	2.4890	1.4164	1.4269		3.4823	2.1995	2.1730	1.0896
H7	2.2274	3.3779	1.0862	4.0220	2.1995	3.4823		5.1081	2.5280	4.3640
H8	3.3779	2.2274	4.0220	1.0862	3.4823	2.1995	5.1081		4.3640	2.5280
H9	3.3388	3.7782	2.1656	3.4587	1.0896	2.1730	2.5280	4.3640		2.4772
H10	3.7782	3.3388	3.4587	2.1656	2.1730	1.0896	4.3640	2.5280	2.4772

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.523	C1	C3	C5	111.292
C1	C3	H7	126.239	C2	C1	C3	126.523
C2	C4	C6	111.292	C2	C4	H8	126.239
C3	C5	C6	122.185	C3	C5	H9	119.001
C4	C6	C5	122.185	C4	C6	H10	119.001
C5	C3	H7	122.469	C5	C6	H10	118.814
C6	C4	H8	122.469	C6	C5	H9	118.814

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: CCD/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: CCD/3-21G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)