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	hartrees
Energy at 0K	-230.237878
Energy at 298.15K	-230.240963
HF Energy	-229.424683
Nuclear repulsion energy	186.629964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3237	3076	6.06
2	A₁	3213	3054	3.66
3	A₁	1929	1833	3.41
4	A₁	1501	1426	0.18
5	A₁	1379	1311	1.95
6	A₁	1179	1121	0.60
7	A₁	1064	1011	22.18
8	A₁	1005	955	4.30
9	A₁	608	578	0.07
10	A₂	865	822	0.00
11	A₂	826	785	0.00
12	A₂	525	498	0.00
13	A₂	469	446	0.00
14	B₁	855	812	0.81
15	B₁	732	696	96.06
16	B₁	381	362	6.76
17	B₂	3234	3074	18.11
18	B₂	3199	3040	0.50
19	B₂	1493	1419	1.63
20	B₂	1421	1350	12.87
21	B₂	1270	1207	0.02
22	B₂	1121	1066	1.01
23	B₂	872	829	10.68
24	B₂	587	558	9.77

Atom	y (Å)	z (Å)
C1	0.633	-1.242
C2	-0.633	-1.242
C3	1.470	-0.132
C4	-1.470	-0.132
C5	0.705	1.060
C6	-0.705	1.060
H7	2.555	-0.128
H8	-2.555	-0.128
H9	1.227	2.015
H10	-1.227	2.015

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2657	1.3904	2.3778	2.3035	2.6630	2.2213	3.3765	3.3109	3.7508
C2	1.2657		2.3778	1.3904	2.6630	2.3035	3.3765	2.2213	3.7508	3.3109
C3	1.3904	2.3778		2.9395	1.4161	2.4803	1.0848	4.0243	2.1604	3.4471
C4	2.3778	1.3904	2.9395		2.4803	1.4161	4.0243	1.0848	3.4471	2.1604
C5	2.3035	2.6630	1.4161	2.4803		1.4106	2.1981	3.4697	1.0881	2.1555
C6	2.6630	2.3035	2.4803	1.4161	1.4106		3.4697	2.1981	2.1555	1.0881
H7	2.2213	3.3765	1.0848	4.0243	2.1981	3.4697		5.1091	2.5207	4.3468
H8	3.3765	2.2213	4.0243	1.0848	3.4697	2.1981	5.1091		4.3468	2.5207
H9	3.3109	3.7508	2.1604	3.4471	1.0881	2.1555	2.5207	4.3468		2.4545
H10	3.7508	3.3109	3.4471	2.1604	2.1555	1.0881	4.3468	2.5207	2.4545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.007	C1	C3	C5	110.320
C1	C3	H7	127.209	C2	C1	C3	127.007
C2	C4	C6	110.320	C2	C4	H8	127.209
C3	C5	C6	122.673	C3	C5	H9	118.660
C4	C6	C5	122.673	C4	C6	H10	118.660
C5	C3	H7	122.471	C5	C6	H10	118.668
C6	C4	H8	122.471	C6	C5	H9	118.668

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: MP2/6-311G*

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: MP2/6-311G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)