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	hartrees
Energy at 0K	-230.319898
Energy at 298.15K	-230.323147
Nuclear repulsion energy	187.270120

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3082	4.16
2	A₁	3237	3057	1.41
3	A₁	1951	1843	2.71
4	A₁	1498	1415	0.35
5	A₁	1377	1300	1.40
6	A₁	1172	1107	0.90
7	A₁	1070	1011	17.45
8	A₁	1005	949	3.43
9	A₁	607	573	0.16
10	A₂	956	903	0.00
11	A₂	882	833	0.00
12	A₂	665	629	0.00
13	A₂	487	460	0.00
14	B₁	912	862	0.17
15	B₁	761	719	61.69
16	B₁	395	373	4.00
17	B₂	3260	3079	10.09
18	B₂	3222	3043	0.19
19	B₂	1480	1398	1.55
20	B₂	1413	1335	12.43
21	B₂	1269	1198	0.03
22	B₂	1120	1058	0.61
23	B₂	863	815	11.24
24	B₂	567	536	12.56

Atom	y (Å)	z (Å)
C1	0.632	-1.237
C2	-0.632	-1.237
C3	1.466	-0.130
C4	-1.466	-0.130
C5	0.704	1.053
C6	-0.704	1.053
H7	2.549	-0.125
H8	-2.549	-0.125
H9	1.223	2.006
H10	-1.223	2.006

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2641	1.3867	2.3728	2.2914	2.6517	2.2158	3.3695	3.2970	3.7367
C2	1.2641		2.3728	1.3867	2.6517	2.2914	3.3695	2.2158	3.7367	3.2970
C3	1.3867	2.3728		2.9326	1.4068	2.4719	1.0823	4.0149	2.1497	3.4346
C4	2.3728	1.3867	2.9326		2.4719	1.4068	4.0149	1.0823	3.4346	2.1497
C5	2.2914	2.6517	1.4068	2.4719		1.4087	2.1884	3.4597	1.0854	2.1505
C6	2.6517	2.2914	2.4719	1.4068	1.4087		3.4597	2.1884	2.1505	1.0854
H7	2.2158	3.3695	1.0823	4.0149	2.1884	3.4597		5.0971	2.5098	4.3325
H8	3.3695	2.2158	4.0149	1.0823	3.4597	2.1884	5.0971		4.3325	2.5098
H9	3.2970	3.7367	2.1497	3.4346	1.0854	2.1505	2.5098	4.3325		2.4467
H10	3.7367	3.2970	3.4346	2.1497	2.1505	1.0854	4.3325	2.5098	2.4467

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.986	C1	C3	C5	110.220
C1	C3	H7	127.221	C2	C1	C3	126.986
C2	C4	C6	110.220	C2	C4	H8	127.221
C3	C5	C6	122.794	C3	C5	H9	118.640
C4	C6	C5	122.794	C4	C6	H10	118.640
C5	C3	H7	122.559	C5	C6	H10	118.566
C6	C4	H8	122.559	C6	C5	H9	118.566

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2/6-31G(2df,p)

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: MP2/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)