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	hartrees
Energy at 0K	-230.034914
Energy at 298.15K	-230.038066
Nuclear repulsion energy	188.492594

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3344	3096	5.00
2	A₁	3312	3066	8.22
3	A₁	2129	1971	0.72
4	A₁	1569	1452	0.12
5	A₁	1381	1279	0.42
6	A₁	1226	1135	0.02
7	A₁	1105	1023	26.12
8	A₁	1059	981	4.64
9	A₁	647	599	0.40
10	A₂	991	917	0.00
11	A₂	918	850	0.00
12	A₂	586	543	0.00
13	A₂	441	408	0.00
14	B₁	971	899	0.10
15	B₁	798	738	75.55
16	B₁	408	378	5.34
17	B₂	3340	3092	29.47
18	B₂	3296	3051	2.41
19	B₂	1602	1483	13.37
20	B₂	1507	1396	7.28
21	B₂	1337	1238	0.01
22	B₂	1182	1094	1.07
23	B₂	881	815	27.50
24	B₂	428	396	105.53

Atom	y (Å)	z (Å)
C1	0.619	-1.230
C2	-0.619	-1.230
C3	1.455	-0.129
C4	-1.455	-0.129
C5	0.704	1.048
C6	-0.704	1.048
H7	2.534	-0.133
H8	-2.534	-0.133
H9	1.221	1.998
H10	-1.221	1.998

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2378	1.3830	2.3484	2.2804	2.6348	2.2070	3.3381	3.2843	3.7160
C2	1.2378		2.3484	1.3830	2.6348	2.2804	3.3381	2.2070	3.7160	3.2843
C3	1.3830	2.3484		2.9104	1.3968	2.4590	1.0785	3.9889	2.1400	3.4184
C4	2.3484	1.3830	2.9104		2.4590	1.3968	3.9889	1.0785	3.4184	2.1400
C5	2.2804	2.6348	1.3968	2.4590		1.4072	2.1783	3.4462	1.0815	2.1460
C6	2.6348	2.2804	2.4590	1.3968	1.4072		3.4462	2.1783	2.1460	1.0815
H7	2.2070	3.3381	1.0785	3.9889	2.1783	3.4462		5.0674	2.5033	4.3172
H8	3.3381	2.2070	3.9889	1.0785	3.4462	2.1783	5.0674		4.3172	2.5033
H9	3.2843	3.7160	2.1400	3.4184	1.0815	2.1460	2.5033	4.3172		2.4415
H10	3.7160	3.2843	3.4184	2.1400	2.1460	1.0815	4.3172	2.5033	2.4415

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.207	C1	C3	C5	110.241
C1	C3	H7	126.986	C2	C1	C3	127.207
C2	C4	C6	110.241	C2	C4	H8	126.986
C3	C5	C6	122.553	C3	C5	H9	118.883
C4	C6	C5	122.553	C4	C6	H10	118.883
C5	C3	H7	122.774	C5	C6	H10	118.565
C6	C4	H8	122.774	C6	C5	H9	118.565

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: CISD/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: CISD/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)