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	hartrees
Energy at 0K	-230.232171
Energy at 298.15K	-230.235183
Nuclear repulsion energy	186.113916

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3210	3064
2	A₁	3186	3042
3	A₁	1891	1805
4	A₁	1495	1427
5	A₁	1356	1294
6	A₁	1185	1132
7	A₁	1065	1017
8	A₁	1007	962
9	A₁	610	583
10	A₂	875	835
11	A₂	837	799
12	A₂	538	514
13	A₂	448	428
14	B₁	863	824
15	B₁	733	700
16	B₁	383	365
17	B₂	3206	3061
18	B₂	3171	3028
19	B₂	1502	1435
20	B₂	1429	1364
21	B₂	1276	1218
22	B₂	1124	1073
23	B₂	855	817
24	B₂	522	498

Atom	y (Å)	z (Å)
C1	0.638	-1.251
C2	-0.638	-1.251
C3	1.468	-0.129
C4	-1.468	-0.129
C5	0.707	1.064
C6	-0.707	1.064
H7	2.557	-0.127
H8	-2.557	-0.127
H9	1.233	2.021
H10	-1.233	2.021

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2758	1.3955	2.3859	2.3151	2.6767	2.2238	3.3868	3.3248	3.7684
C2	1.2758		2.3859	1.3955	2.6767	2.3151	3.3868	2.2238	3.7684	3.3248
C3	1.3955	2.3859		2.9353	1.4138	2.4803	1.0896	4.0250	2.1617	3.4516
C4	2.3859	1.3955	2.9353		2.4803	1.4138	4.0250	1.0896	3.4516	2.1617
C5	2.3151	2.6767	1.4138	2.4803		1.4149	2.2001	3.4752	1.0920	2.1639
C6	2.6767	2.3151	2.4803	1.4138	1.4149		3.4752	2.2001	2.1639	1.0920
H7	2.2238	3.3868	1.0896	4.0250	2.2001	3.4752		5.1146	2.5232	4.3569
H8	3.3868	2.2238	4.0250	1.0896	3.4752	2.2001	5.1146		4.3569	2.5232
H9	3.3248	3.7684	2.1617	3.4516	1.0920	2.1639	2.5232	4.3569		2.4666
H10	3.7684	3.3248	3.4516	2.1617	2.1639	1.0920	4.3569	2.5232	2.4666

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.484	C1	C3	C5	110.987
C1	C3	H7	126.539	C2	C1	C3	126.484
C2	C4	C6	110.987	C2	C4	H8	126.539
C3	C5	C6	122.529	C3	C5	H9	118.682
C4	C6	C5	122.529	C4	C6	H10	118.682
C5	C3	H7	122.474	C5	C6	H10	118.789
C6	C4	H8	122.474	C6	C5	H9	118.789

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP4/6-31G*

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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All results from a given calculation for C6H4 (Benzyne)

using model chemistry: MP4/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)