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	hartrees
Energy at 0K	-230.230182
Energy at 298.15K	-230.232928
Nuclear repulsion energy	186.886911

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3284	3105	6.15
2	A₁	3255	3077	7.44
3	A₁	1974	1866	1.41
4	A₁	1514	1432	0.10
5	A₁	1343	1269	0.29
6	A₁	1185	1120	0.03
7	A₁	1070	1012	23.69
8	A₁	1020	964	3.29
9	A₁	619	585	0.06
10	A₂	903	854	0.00
11	A₂	855	809	0.00
12	A₂	476	450	0.00
13	A₂	256	242	0.00
14	B₁	903	854	0.31
15	B₁	746	705	92.87
16	B₁	377	356	6.17
17	B₂	3281	3102	26.19
18	B₂	3239	3062	2.08
19	B₂	1541	1457	9.00
20	B₂	1455	1376	4.96
21	B₂	1292	1221	0.00
22	B₂	1139	1077	1.19
23	B₂	852	805	28.45
24	B₂	432	408	91.07

Atom	y (Å)	z (Å)
C1	0.630	-1.246
C2	-0.630	-1.246
C3	1.463	-0.128
C4	-1.463	-0.128
C5	0.708	1.060
C6	-0.708	1.060
H7	2.544	-0.132
H8	-2.544	-0.132
H9	1.228	2.011
H10	-1.228	2.011

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2601	1.3941	2.3728	2.3075	2.6661	2.2143	3.3635	3.3114	3.7496
C2	1.2601		2.3728	1.3941	2.6661	2.3075	3.3635	2.2143	3.7496	3.3114
C3	1.3941	2.3728		2.9258	1.4079	2.4746	1.0807	4.0065	2.1519	3.4374
C4	2.3728	1.3941	2.9258		2.4746	1.4079	4.0065	1.0807	3.4374	2.1519
C5	2.3075	2.6661	1.4079	2.4746		1.4155	2.1889	3.4629	1.0837	2.1565
C6	2.6661	2.3075	2.4746	1.4079	1.4155		3.4629	2.1889	2.1565	1.0837
H7	2.2143	3.3635	1.0807	4.0065	2.1889	3.4629		5.0871	2.5145	4.3376
H8	3.3635	2.2143	4.0065	1.0807	3.4629	2.1889	5.0871		4.3376	2.5145
H9	3.3114	3.7496	2.1519	3.4374	1.0837	2.1565	2.5145	4.3376		2.4557
H10	3.7496	3.3114	3.4374	2.1519	2.1565	1.0837	4.3376	2.5145	2.4557

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.686	C1	C3	C5	110.876
C1	C3	H7	126.485	C2	C1	C3	126.686
C2	C4	C6	110.876	C2	C4	H8	126.485
C3	C5	C6	122.438	C3	C5	H9	118.883
C4	C6	C5	122.438	C4	C6	H10	118.883
C5	C3	H7	122.639	C5	C6	H10	118.679
C6	C4	H8	122.639	C6	C5	H9	118.679

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: QCISD/6-31+G**

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/6-31+G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)