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	hartrees
Energy at 0K	-230.502769
Energy at 298.15K	-230.506095
Nuclear repulsion energy	188.216457

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3263	3098	6.06
2	A₁	3232	3068	1.49
3	A₁	1960	1861	2.00
4	A₁	1510	1433	0.79
5	A₁	1388	1318	1.13
6	A₁	1184	1124	0.66
7	A₁	1080	1025	18.81
8	A₁	1011	960	4.61
9	A₁	611	580	0.08
10	A₂	978	929	0.00
11	A₂	888	843	0.00
12	A₂	685	650	0.00
13	A₂	491	466	0.00
14	B₁	937	890	0.08
15	B₁	770	731	79.84
16	B₁	401	381	5.47
17	B₂	3259	3094	11.57
18	B₂	3210	3047	0.27
19	B₂	1495	1419	1.51
20	B₂	1428	1356	9.98
21	B₂	1276	1211	0.00
22	B₂	1125	1068	0.97
23	B₂	880	835	13.71
24	B₂	584	554	13.63

Atom	y (Å)	z (Å)
C1	0.629	-1.233
C2	-0.629	-1.233
C3	1.457	-0.128
C4	-1.457	-0.128
C5	0.701	1.050
C6	-0.701	1.050
H7	2.531	-0.124
H8	-2.531	-0.124
H9	1.218	1.995
H10	-1.218	1.995

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2575	1.3805	2.3600	2.2841	2.6418	2.2022	3.3490	3.2815	3.7192
C2	1.2575		2.3600	1.3805	2.6418	2.2841	3.3490	2.2022	3.7192	3.2815
C3	1.3805	2.3600		2.9136	1.4000	2.4582	1.0747	3.9882	2.1368	3.4155
C4	2.3600	1.3805	2.9136		2.4582	1.4000	3.9882	1.0747	3.4155	2.1368
C5	2.2841	2.6418	1.4000	2.4582		1.4013	2.1750	3.4388	1.0776	2.1391
C6	2.6418	2.2841	2.4582	1.4000	1.4013		3.4388	2.1750	2.1391	1.0776
H7	2.2022	3.3490	1.0747	3.9882	2.1750	3.4388		5.0629	2.4932	4.3073
H8	3.3490	2.2022	3.9882	1.0747	3.4388	2.1750	5.0629		4.3073	2.4932
H9	3.2815	3.7192	2.1368	3.4155	1.0776	2.1391	2.4932	4.3073		2.4367
H10	3.7192	3.2815	3.4155	2.1368	2.1391	1.0776	4.3073	2.4932	2.4367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.856	C1	C3	C5	110.456
C1	C3	H7	127.074	C2	C1	C3	126.856
C2	C4	C6	110.456	C2	C4	H8	127.074
C3	C5	C6	122.688	C3	C5	H9	118.602
C4	C6	C5	122.688	C4	C6	H10	118.602
C5	C3	H7	122.471	C5	C6	H10	118.710
C6	C4	H8	122.471	C6	C5	H9	118.710

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2=FULL/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)