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	hartrees
Energy at 0K	-230.248886
Energy at 298.15K	-230.251712
HF Energy	-229.402198
Nuclear repulsion energy	187.499535

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3321	3094	5.85
2	A₁	3290	3065	6.29
3	A₁	2036	1897	0.36
4	A₁	1529	1425	0.14
5	A₁	1346	1254	0.13
6	A₁	1191	1109	0.00
7	A₁	1086	1012	26.64
8	A₁	1029	959	5.15
9	A₁	626	583	0.14
10	A₂	907	845	0.00
11	A₂	866	807	0.00
12	A₂	473	441	0.00
13	A₂	249	232	0.00
14	B₁	907	845	0.24
15	B₁	753	702	95.84
16	B₁	376	350	5.99
17	B₂	3319	3092	19.83
18	B₂	3274	3050	1.63
19	B₂	1554	1448	4.61
20	B₂	1469	1369	6.62
21	B₂	1304	1215	0.00
22	B₂	1146	1068	1.25
23	B₂	871	812	22.20
24	B₂	515	480	47.13

Atom	y (Å)	z (Å)
C1	0.625	-1.239
C2	-0.625	-1.239
C3	1.459	-0.133
C4	-1.459	-0.133
C5	0.702	1.061
C6	-0.702	1.061
H7	2.534	-0.136
H8	-2.534	-0.136
H9	1.220	2.008
H10	-1.220	2.008

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2507	1.3848	2.3594	2.3015	2.6556	2.2050	3.3469	3.3014	3.7352
C2	1.2507		2.3594	1.3848	2.6556	2.3015	3.3469	2.2050	3.7352	3.3014
C3	1.3848	2.3594		2.9175	1.4139	2.4686	1.0756	3.9931	2.1547	3.4296
C4	2.3594	1.3848	2.9175		2.4686	1.4139	3.9931	1.0756	3.4296	2.1547
C5	2.3015	2.6556	1.4139	2.4686		1.4035	2.1887	3.4503	1.0798	2.1426
C6	2.6556	2.3015	2.4686	1.4139	1.4035		3.4503	2.1887	2.1426	1.0798
H7	2.2050	3.3469	1.0756	3.9931	2.1887	3.4503		5.0687	2.5146	4.3235
H8	3.3469	2.2050	3.9931	1.0756	3.4503	2.1887	5.0687		4.3235	2.5146
H9	3.3014	3.7352	2.1547	3.4296	1.0798	2.1426	2.5146	4.3235		2.4403
H10	3.7352	3.3014	3.4296	2.1547	2.1426	1.0798	4.3235	2.5146	2.4403

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.998	C1	C3	C5	110.632
C1	C3	H7	126.867	C2	C1	C3	126.998
C2	C4	C6	110.632	C2	C4	H8	126.867
C3	C5	C6	122.370	C3	C5	H9	118.937
C4	C6	C5	122.370	C4	C6	H10	118.937
C5	C3	H7	122.502	C5	C6	H10	118.693
C6	C4	H8	122.502	C6	C5	H9	118.693

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP3=FULL/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: MP3=FULL/6-31+G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)