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	hartrees
Energy at 0K	-230.246390
Energy at 298.15K	-230.249579
Nuclear repulsion energy	185.533494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3245	3145	6.36
2	A₁	3219	3120	2.21
3	A₁	1928	1868	1.24
4	A₁	1490	1444	2.12
5	A₁	1367	1325	0.21
6	A₁	1151	1115	0.75
7	A₁	1061	1029	19.89
8	A₁	996	965	4.45
9	A₁	600	582	0.11
10	A₂	903	875	0.00
11	A₂	851	825	0.00
12	A₂	610	591	0.00
13	A₂	474	459	0.00
14	B₁	883	856	0.47
15	B₁	737	715	83.86
16	B₁	387	375	5.82
17	B₂	3243	3143	12.42
18	B₂	3204	3105	0.25
19	B₂	1471	1426	0.01
20	B₂	1388	1346	9.58
21	B₂	1247	1209	0.08
22	B₂	1103	1069	0.95
23	B₂	867	841	10.12
24	B₂	593	575	7.11

Atom	y (Å)	z (Å)
C1	0.640	-1.252
C2	-0.640	-1.252
C3	1.477	-0.129
C4	-1.477	-0.129
C5	0.710	1.064
C6	-0.710	1.064
H7	2.568	-0.125
H8	-2.568	-0.125
H9	1.236	2.024
H10	-1.236	2.024

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2801	1.4005	2.3965	2.3167	2.6803	2.2333	3.4005	3.3292	3.7746
C2	1.2801		2.3965	1.4005	2.6803	2.3167	3.4005	2.2333	3.7746	3.3292
C3	1.4005	2.3965		2.9542	1.4183	2.4910	1.0913	4.0455	2.1661	3.4633
C4	2.3965	1.4005	2.9542		2.4910	1.4183	4.0455	1.0913	3.4633	2.1661
C5	2.3167	2.6803	1.4183	2.4910		1.4196	2.2065	3.4872	1.0946	2.1695
C6	2.6803	2.3167	2.4910	1.4183	1.4196		3.4872	2.2065	2.1695	1.0946
H7	2.2333	3.4005	1.0913	4.0455	2.2065	3.4872		5.1368	2.5286	4.3693
H8	3.4005	2.2333	4.0455	1.0913	3.4872	2.2065	5.1368		4.3693	2.5286
H9	3.3292	3.7746	2.1661	3.4633	1.0946	2.1695	2.5286	4.3693		2.4718
H10	3.7746	3.3292	3.4633	2.1661	2.1695	1.0946	4.3693	2.5286	2.4718

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	126.704	C1	C3	C5	110.542
C1	C3	H7	126.893	C2	C1	C3	126.704
C2	C4	C6	110.542	C2	C4	H8	126.893
C3	C5	C6	122.754	C3	C5	H9	118.517
C4	C6	C5	122.754	C4	C6	H10	118.517
C5	C3	H7	122.565	C5	C6	H10	118.729
C6	C4	H8	122.565	C6	C5	H9	118.729

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2=FULL/aug-cc-pVDZ

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/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)