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	hartrees
Energy at 0K	-34.992216
Energy at 298.15K	-34.995490
Nuclear repulsion energy	90.645300

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3444	3105	13.95
2	A₁	3401	3065	23.32
3	A₁	2171	1957	1.43
4	A₁	1589	1432	0.10
5	A₁	1406	1267	0.35
6	A₁	1257	1133	0.00
7	A₁	1110	1000	42.45
8	A₁	1062	957	3.47
9	A₁	665	599	0.56
10	A₂	1113	1003	0.00
11	A₂	994	896	0.00
12	A₂	639	576	0.00
13	A₂	451	406	0.00
14	B₁	1073	967	0.12
15	B₁	862	777	126.86
16	B₁	433	391	11.11
17	B₂	3439	3100	43.16
18	B₂	3370	3037	7.45
19	B₂	1619	1459	26.03
20	B₂	1527	1377	3.82
21	B₂	1362	1228	0.00
22	B₂	1202	1084	2.59
23	B₂	898	810	42.94
24	B₂	377	340	171.48

Atom	y (Å)	z (Å)
C1	0.630	-1.251
C2	-0.630	-1.251
C3	1.482	-0.129
C4	-1.482	-0.129
C5	0.716	1.067
C6	-0.716	1.067
H7	2.555	-0.138
H8	-2.555	-0.138
H9	1.232	2.014
H10	-1.232	2.014

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2599	1.4082	2.3909	2.3191	2.6801	2.2237	3.3740	3.3200	3.7584
C2	1.2599		2.3909	1.4082	2.6801	2.3191	3.3740	2.2237	3.7584	3.3200
C3	1.4082	2.3909		2.9631	1.4198	2.5022	1.0738	4.0369	2.1581	3.4577
C4	2.3909	1.4082	2.9631		2.5022	1.4198	4.0369	1.0738	3.4577	2.1581
C5	2.3191	2.6801	1.4198	2.5022		1.4327	2.1987	3.4866	1.0786	2.1662
C6	2.6801	2.3191	2.5022	1.4198	1.4327		3.4866	2.1987	2.1662	1.0786
H7	2.2237	3.3740	1.0738	4.0369	2.1987	3.4866		5.1107	2.5271	4.3560
H8	3.3740	2.2237	4.0369	1.0738	3.4866	2.1987	5.1107		4.3560	2.5271
H9	3.3200	3.7584	2.1581	3.4577	1.0786	2.1662	2.5271	4.3560		2.4631
H10	3.7584	3.3200	3.4577	2.1581	2.1662	1.0786	4.3560	2.5271	2.4631

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.210	C1	C3	C5	110.176
C1	C3	H7	126.725	C2	C1	C3	127.210
C2	C4	C6	110.176	C2	C4	H8	126.725
C3	C5	C6	122.614	C3	C5	H9	118.853
C4	C6	C5	122.614	C4	C6	H10	118.853
C5	C3	H7	123.098	C5	C6	H10	118.533
C6	C4	H8	123.098	C6	C5	H9	118.533

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: HF/CEP-31G

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	-0.012
2	C	-0.012
3	C	-0.279
4	C	-0.279
5	C	-0.220
6	C	-0.220
7	H	0.273
8	H	0.273
9	H	0.237
10	H	0.237

<r²>	92.712
(<r²>)^1/2	9.629

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: HF/CEP-31G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)