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	hartrees
Energy at 0K	-230.366581
Energy at 298.15K	-230.369872
Nuclear repulsion energy	187.812667

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3273	3077	4.17
2	A₁	3247	3052	1.37
3	A₁	1962	1844	2.62
4	A₁	1505	1415	0.34
5	A₁	1382	1299	1.41
6	A₁	1177	1106	0.95
7	A₁	1075	1010	17.29
8	A₁	1009	949	3.54
9	A₁	612	575	0.15
10	A₂	964	906	0.00
11	A₂	886	833	0.00
12	A₂	698	656	0.00
13	A₂	496	466	0.00
14	B₁	919	863	0.10
15	B₁	765	719	61.45
16	B₁	403	379	4.13
17	B₂	3270	3074	10.16
18	B₂	3232	3038	0.18
19	B₂	1486	1396	1.56
20	B₂	1417	1332	12.47
21	B₂	1270	1194	0.01
22	B₂	1124	1056	0.66
23	B₂	867	815	12.02
24	B₂	566	532	14.17

Atom	y (Å)	z (Å)
C1	0.630	-1.233
C2	-0.630	-1.233
C3	1.462	-0.130
C4	-1.462	-0.130
C5	0.702	1.050
C6	-0.702	1.050
H7	2.543	-0.125
H8	-2.543	-0.125
H9	1.220	2.002
H10	-1.220	2.002

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2598	1.3819	2.3651	2.2841	2.6432	2.2108	3.3607	3.2881	3.7265
C2	1.2598		2.3651	1.3819	2.6432	2.2841	3.3607	2.2108	3.7265	3.2881
C3	1.3819	2.3651		2.9243	1.4033	2.4651	1.0806	4.0049	2.1452	3.4263
C4	2.3651	1.3819	2.9243		2.4651	1.4033	4.0049	1.0806	3.4263	2.1452
C5	2.2841	2.6432	1.4033	2.4651		1.4045	2.1833	3.4511	1.0836	2.1454
C6	2.6432	2.2841	2.4651	1.4033	1.4045		3.4511	2.1833	2.1454	1.0836
H7	2.2108	3.3607	1.0806	4.0049	2.1833	3.4511		5.0855	2.5039	4.3223
H8	3.3607	2.2108	4.0049	1.0806	3.4511	2.1833	5.0855		4.3223	2.5039
H9	3.2881	3.7265	2.1452	3.4263	1.0836	2.1454	2.5039	4.3223		2.4408
H10	3.7265	3.2881	3.4263	2.1452	2.1454	1.0836	4.3223	2.5039	2.4408

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.030	C1	C3	C5	110.186
C1	C3	H7	127.306	C2	C1	C3	127.030
C2	C4	C6	110.186	C2	C4	H8	127.306
C3	C5	C6	122.784	C3	C5	H9	118.651
C4	C6	C5	122.784	C4	C6	H10	118.651
C5	C3	H7	122.508	C5	C6	H10	118.565
C6	C4	H8	122.508	C6	C5	H9	118.565

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2=FULL/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)