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	hartrees
Energy at 0K	-226.953592
Energy at 298.15K	-226.956762
Nuclear repulsion energy	183.802204

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3521	3070	0.80
2	A₁	3506	3057	7.85
3	A₁	1923	1677	22.03
4	A₁	1562	1362	1.35
5	A₁	1417	1235	0.00
6	A₁	1236	1078	0.72
7	A₁	1065	929	2.03
8	A₁	1029	898	1.98
9	A₁	635	554	0.07
10	A₂	1055	920	0.00
11	A₂	943	822	0.00
12	A₂	806	702	0.00
13	A₂	511	445	0.00
14	B₁	1007	878	0.06
15	B₁	791	689	18.77
16	B₁	421	367	1.11
17	B₂	3515	3065	3.65
18	B₂	3499	3051	0.14
19	B₂	1642	1432	0.96
20	B₂	1502	1310	24.78
21	B₂	1322	1152	10.79
22	B₂	1197	1044	2.81
23	B₂	1023	892	1.50
24	B₂	691	603	0.58

Atom	y (Å)	z (Å)
C1	0.641	-1.275
C2	-0.641	-1.275
C3	1.483	-0.119
C4	-1.483	-0.119
C5	0.726	1.072
C6	-0.726	1.072
H7	2.586	-0.115
H8	-2.586	-0.115
H9	1.249	2.042
H10	-1.249	2.042

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2811	1.4307	2.4181	2.3483	2.7158	2.2649	3.4286	3.3724	3.8175
C2	1.2811		2.4181	1.4307	2.7158	2.3483	3.4286	2.2649	3.8175	3.3724
C3	1.4307	2.4181		2.9666	1.4108	2.5100	1.1025	4.0690	2.1736	3.4835
C4	2.4181	1.4307	2.9666		2.5100	1.4108	4.0690	1.1025	3.4835	2.1736
C5	2.3483	2.7158	1.4108	2.5100		1.4527	2.2057	3.5182	1.1021	2.2007
C6	2.7158	2.3483	2.5100	1.4108	1.4527		3.5182	2.2057	2.2007	1.1021
H7	2.2649	3.4286	1.1025	4.0690	2.2057	3.5182		5.1715	2.5375	4.3996
H8	3.4286	2.2649	4.0690	1.1025	3.5182	2.2057	5.1715		4.3996	2.5375
H9	3.3724	3.8175	2.1736	3.4835	1.1021	2.2007	2.5375	4.3996		2.4979
H10	3.8175	3.3724	3.4835	2.1736	2.2007	1.1021	4.3996	2.5375	2.4979

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.088	C1	C3	C5	111.465
C1	C3	H7	126.298	C2	C1	C3	126.088
C2	C4	C6	111.465	C2	C4	H8	126.298
C3	C5	C6	122.447	C3	C5	H9	119.246
C4	C6	C5	122.447	C4	C6	H10	119.246
C5	C3	H7	122.237	C5	C6	H10	118.307
C6	C4	H8	122.237	C6	C5	H9	118.307

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2/STO-3G

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/STO-3G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)