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	hartrees
Energy at 0K	-36.111032
Energy at 298.15K	-36.114158
Nuclear repulsion energy	90.271356

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3196	3115	7.66
2	A₁	3162	3081	10.55
3	A₁	1958	1908	0.01
4	A₁	1461	1424	0.21
5	A₁	1301	1268	1.66
6	A₁	1169	1140	0.29
7	A₁	1050	1023	28.67
8	A₁	980	955	4.75
9	A₁	621	605	0.48
10	A₂	974	950	0.00
11	A₂	886	864	0.00
12	A₂	590	575	0.00
13	A₂	453	442	0.00
14	B₁	945	921	0.02
15	B₁	771	751	102.41
16	B₁	399	389	6.87
17	B₂	3191	3110	47.45
18	B₂	3141	3061	2.76
19	B₂	1447	1410	15.14
20	B₂	1394	1359	4.81
21	B₂	1263	1230	0.01
22	B₂	1100	1072	1.33
23	B₂	848	826	33.01
24	B₂	447	436	97.30

Atom	y (Å)	z (Å)
C1	0.634	-1.256
C2	-0.634	-1.256
C3	1.482	-0.134
C4	-1.482	-0.134
C5	0.713	1.075
C6	-0.713	1.075
H7	2.568	-0.139
H8	-2.568	-0.139
H9	1.241	2.028
H10	-1.241	2.028

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2688	1.4066	2.3959	2.3320	2.6923	2.2326	3.3912	3.3392	3.7815
C2	1.2688		2.3959	1.4066	2.6923	2.3320	3.3912	2.2326	3.7815	3.3392
C3	1.4066	2.3959		2.9645	1.4322	2.5062	1.0853	4.0498	2.1747	3.4767
C4	2.3959	1.4066	2.9645		2.5062	1.4322	4.0498	1.0853	3.4767	2.1747
C5	2.3320	2.6923	1.4322	2.5062		1.4268	2.2161	3.4983	1.0893	2.1744
C6	2.6923	2.3320	2.5062	1.4322	1.4268		3.4983	2.2161	2.1744	1.0893
H7	2.2326	3.3912	1.0853	4.0498	2.2161	3.4983		5.1351	2.5406	4.3818
H8	3.3912	2.2326	4.0498	1.0853	3.4983	2.2161	5.1351		4.3818	2.5406
H9	3.3392	3.7815	2.1747	3.4767	1.0893	2.1744	2.5406	4.3818		2.4820
H10	3.7815	3.3392	3.4767	2.1747	2.1744	1.0893	4.3818	2.5406	2.4820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.067	C1	C3	C5	110.463
C1	C3	H7	126.777	C2	C1	C3	127.067
C2	C4	C6	110.463	C2	C4	H8	126.777
C3	C5	C6	122.469	C3	C5	H9	118.560
C4	C6	C5	122.469	C4	C6	H10	118.560
C5	C3	H7	122.760	C5	C6	H10	118.971
C6	C4	H8	122.760	C6	C5	H9	118.971

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYP/CEP-121G

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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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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Number	Element	Mulliken
1	C	-0.020
2	C	-0.020
3	C	-0.172
4	C	-0.172
5	C	-0.139
6	C	-0.139
7	H	0.176
8	H	0.176
9	H	0.155
10	H	0.155

<r²>	92.814
(<r²>)^1/2	9.634

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)