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	hartrees
Energy at 0K	-230.220354
Energy at 298.15K	-230.223375
Nuclear repulsion energy	185.727654

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3243	3111	5.09
2	A₁	3216	3085	6.35
3	A₁	1960	1880	2.90
4	A₁	1492	1431	0.03
5	A₁	1325	1271	0.24
6	A₁	1159	1112	0.01
7	A₁	1059	1016	21.13
8	A₁	1010	969	4.89
9	A₁	612	587	0.08
10	A₂	958	919	0.00
11	A₂	869	834	0.00
12	A₂	568	545	0.00
13	A₂	418	401	0.00
14	B₁	926	888	0.06
15	B₁	752	722	65.90
16	B₁	388	372	4.66
17	B₂	3240	3108	24.52
18	B₂	3199	3069	1.66
19	B₂	1528	1466	8.36
20	B₂	1433	1375	6.67
21	B₂	1264	1213	0.00
22	B₂	1119	1074	1.03
23	B₂	846	812	27.73
24	B₂	425	408	85.69

Atom	y (Å)	z (Å)
C1	0.634	-1.253
C2	-0.634	-1.253
C3	1.472	-0.128
C4	-1.472	-0.128
C5	0.711	1.065
C6	-0.711	1.065
H7	2.566	-0.129
H8	-2.566	-0.129
H9	1.236	2.028
H10	-1.236	2.028

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2677	1.4027	2.3876	2.3185	2.6794	2.2353	3.3917	3.3352	3.7760
C2	1.2677		2.3876	1.4027	2.6794	2.3185	3.3917	2.2353	3.7760	3.3352
C3	1.4027	2.3876		2.9448	1.4149	2.4883	1.0940	4.0388	2.1688	3.4618
C4	2.3876	1.4027	2.9448		2.4883	1.4149	4.0388	1.0940	3.4618	2.1688
C5	2.3185	2.6794	1.4149	2.4883		1.4227	2.2060	3.4884	1.0969	2.1727
C6	2.6794	2.3185	2.4883	1.4149	1.4227		3.4884	2.2060	2.1727	1.0969
H7	2.2353	3.3917	1.0940	4.0388	2.2060	3.4884		5.1328	2.5342	4.3718
H8	3.3917	2.2353	4.0388	1.0940	3.4884	2.2060	5.1328		4.3718	2.5342
H9	3.3352	3.7760	2.1688	3.4618	1.0969	2.1727	2.5342	4.3718		2.4723
H10	3.7760	3.3352	3.4618	2.1688	2.1727	1.0969	4.3718	2.5342	2.4723

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.713	C1	C3	C5	110.748
C1	C3	H7	126.655	C2	C1	C3	126.713
C2	C4	C6	110.748	C2	C4	H8	126.655
C3	C5	C6	122.539	C3	C5	H9	118.876
C4	C6	C5	122.539	C4	C6	H10	118.876
C5	C3	H7	122.597	C5	C6	H10	118.585
C6	C4	H8	122.597	C6	C5	H9	118.585

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: QCISD/cc-pVDZ

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/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)