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	hartrees
Energy at 0K	-229.471682
Energy at 298.15K	-229.474894
HF Energy	-229.471682
Nuclear repulsion energy	189.606503

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3370	3055	6.71
2	A₁	3332	3020	11.42
3	A₁	2192	1986	0.78
4	A₁	1591	1443	0.01
5	A₁	1385	1256	0.77
6	A₁	1229	1114	1.23
7	A₁	1068	968	11.55
8	A₁	1062	963	23.43
9	A₁	669	607	0.85
10	A₂	1096	993	0.00
11	A₂	966	875	0.00
12	A₂	634	574	0.00
13	A₂	457	414	0.00
14	B₁	1052	953	0.01
15	B₁	834	756	93.25
16	B₁	430	390	8.48
17	B₂	3367	3052	26.71
18	B₂	3314	3003	4.23
19	B₂	1627	1475	23.19
20	B₂	1527	1384	2.07
21	B₂	1356	1229	0.03
22	B₂	1199	1087	0.93
23	B₂	899	815	34.11
24	B₂	327	296	192.85

Atom	y (Å)	z (Å)
C1	0.607	-1.219
C2	-0.607	-1.219
C3	1.443	-0.134
C4	-1.443	-0.134
C5	0.695	1.045
C6	-0.695	1.045
H7	2.512	-0.142
H8	-2.512	-0.142
H9	1.210	1.987
H10	-1.210	1.987

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2143	1.3689	2.3192	2.2657	2.6120	2.1874	3.2992	3.2618	3.6849
C2	1.2143		2.3192	1.3689	2.6120	2.2657	3.2992	2.1874	3.6849	3.2618
C3	1.3689	2.3192		2.8861	1.3968	2.4425	1.0686	3.9546	2.1342	3.3971
C4	2.3192	1.3689	2.8861		2.4425	1.3968	3.9546	1.0686	3.3971	2.1342
C5	2.2657	2.6120	1.3968	2.4425		1.3910	2.1701	3.4200	1.0731	2.1256
C6	2.6120	2.2657	2.4425	1.3968	1.3910		3.4200	2.1701	2.1256	1.0731
H7	2.1874	3.2992	1.0686	3.9546	2.1701	3.4200		5.0232	2.4956	4.2879
H8	3.2992	2.1874	3.9546	1.0686	3.4200	2.1701	5.0232		4.2879	2.4956
H9	3.2618	3.6849	2.1342	3.3971	1.0731	2.1256	2.4956	4.2879		2.4204
H10	3.6849	3.2618	3.3971	2.1342	2.1256	1.0731	4.2879	2.4956	2.4204

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.635	C1	C3	C5	110.008
C1	C3	H7	127.210	C2	C1	C3	127.635
C2	C4	C6	110.008	C2	C4	H8	127.210
C3	C5	C6	122.357	C3	C5	H9	118.981
C4	C6	C5	122.357	C4	C6	H10	118.981
C5	C3	H7	122.782	C5	C6	H10	118.662
C6	C4	H8	122.782	C6	C5	H9	118.662

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: HF/Def2TZVPP

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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Number	Element	Mulliken
1	C	-0.060
2	C	-0.060
3	C	-0.050
4	C	-0.050
5	C	-0.084
6	C	-0.084
7	H	0.101
8	H	0.101
9	H	0.093
10	H	0.093

<r²>	111.842
(<r²>)^1/2	10.576

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)