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	hartrees
Energy at 0K	-230.349871
Energy at 298.15K	-230.352972
Nuclear repulsion energy	186.798308

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3240	3069	6.05
2	A₁	3216	3046	3.51
3	A₁	1934	1832	3.39
4	A₁	1504	1425	0.19
5	A₁	1383	1310	1.94
6	A₁	1181	1119	0.61
7	A₁	1067	1011	22.10
8	A₁	1008	954	4.44
9	A₁	610	577	0.07
10	A₂	868	823	0.00
11	A₂	830	786	0.00
12	A₂	532	504	0.00
13	A₂	471	446	0.00
14	B₁	859	813	0.72
15	B₁	734	695	96.21
16	B₁	383	363	6.75
17	B₂	3237	3066	17.94
18	B₂	3202	3032	0.48
19	B₂	1497	1418	1.66
20	B₂	1424	1349	12.89
21	B₂	1272	1205	0.01
22	B₂	1124	1064	1.11
23	B₂	874	828	10.84
24	B₂	589	558	9.93

Atom	y (Å)	z (Å)
C1	0.633	-1.244
C2	-0.633	-1.244
C3	1.466	-0.128
C4	-1.466	-0.128
C5	0.706	1.058
C6	-0.706	1.058
H7	2.551	-0.126
H8	-2.551	-0.126
H9	1.229	2.011
H10	-1.229	2.011

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2666	1.3921	2.3774	2.3025	2.6627	2.2198	3.3749	3.3091	3.7502
C2	1.2666		2.3774	1.3921	2.6627	2.3025	3.3749	2.2198	3.7502	3.3091
C3	1.3921	2.3774		2.9324	1.4086	2.4750	1.0850	4.0174	2.1527	3.4415
C4	2.3774	1.3921	2.9324		2.4750	1.4086	4.0174	1.0850	3.4415	2.1527
C5	2.3025	2.6627	1.4086	2.4750		1.4123	2.1921	3.4658	1.0877	2.1577
C6	2.6627	2.3025	2.4750	1.4086	1.4123		3.4658	2.1921	2.1577	1.0877
H7	2.2198	3.3749	1.0850	4.0174	2.1921	3.4658		5.1024	2.5130	4.3430
H8	3.3749	2.2198	4.0174	1.0850	3.4658	2.1921	5.1024		4.3430	2.5130
H9	3.3091	3.7502	2.1527	3.4415	1.0877	2.1577	2.5130	4.3430		2.4588
H10	3.7502	3.3091	3.4415	2.1527	2.1577	1.0877	4.3430	2.5130	2.4588

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.752	C1	C3	C5	110.594
C1	C3	H7	126.872	C2	C1	C3	126.752
C2	C4	C6	110.594	C2	C4	H8	126.872
C3	C5	C6	122.654	C3	C5	H9	118.592
C4	C6	C5	122.654	C4	C6	H10	118.592
C5	C3	H7	122.534	C5	C6	H10	118.753
C6	C4	H8	122.534	C6	C5	H9	118.753

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2=FULL/6-311G*

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=FULL/6-311G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)