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	hartrees
Energy at 0K	-228.049528
Energy at 298.15K	-228.052389
Nuclear repulsion energy	185.358298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3465	3092	2.63
2	A₁	3449	3078	9.77
3	A₁	2067	1845	16.37
4	A₁	1566	1397	3.04
5	A₁	1347	1202	0.24
6	A₁	1219	1088	0.47
7	A₁	1111	992	6.03
8	A₁	1050	937	0.93
9	A₁	641	572	0.02
10	A₂	1019	910	0.00
11	A₂	911	813	0.00
12	A₂	642	573	0.00
13	A₂	474	423	0.00
14	B₁	965	861	0.00
15	B₁	780	696	28.46
16	B₁	401	357	1.12
17	B₂	3456	3084	6.70
18	B₂	3436	3066	0.05
19	B₂	1576	1406	12.91
20	B₂	1505	1343	19.80
21	B₂	1327	1184	2.70
22	B₂	1166	1041	0.00
23	B₂	894	798	23.73
24	B₂	491	438	63.49

Atom	y (Å)	z (Å)
C1	0.631	-1.253
C2	-0.631	-1.253
C3	1.475	-0.134
C4	-1.475	-0.134
C5	0.712	1.070
C6	-0.712	1.070
H7	2.575	-0.132
H8	-2.575	-0.132
H9	1.242	2.034
H10	-1.242	2.034

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2616	1.4022	2.3852	2.3243	2.6831	2.2446	3.3965	3.3431	3.7829
C2	1.2616		2.3852	1.4022	2.6831	2.3243	3.3965	2.2446	3.7829	3.3431
C3	1.4022	2.3852		2.9509	1.4252	2.4969	1.0998	4.0508	2.1801	3.4761
C4	2.3852	1.4022	2.9509		2.4969	1.4252	4.0508	1.0998	3.4761	2.1801
C5	2.3243	2.6831	1.4252	2.4969		1.4244	2.2170	3.5002	1.1000	2.1791
C6	2.6831	2.3243	2.4969	1.4252	1.4244		3.5002	2.2170	2.1791	1.1000
H7	2.2446	3.3965	1.0998	4.0508	2.2170	3.5002		5.1506	2.5430	4.3888
H8	3.3965	2.2446	4.0508	1.0998	3.5002	2.2170	5.1506		4.3888	2.5430
H9	3.3431	3.7829	2.1801	3.4761	1.1000	2.1791	2.5430	4.3888		2.4841
H10	3.7829	3.3431	3.4761	2.1801	2.1791	1.1000	4.3888	2.5430	2.4841

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.041	C1	C3	C5	110.578
C1	C3	H7	127.146	C2	C1	C3	127.041
C2	C4	C6	110.578	C2	C4	H8	127.146
C3	C5	C6	122.381	C3	C5	H9	118.821
C4	C6	C5	122.381	C4	C6	H10	118.821
C5	C3	H7	122.277	C5	C6	H10	118.798
C6	C4	H8	122.277	C6	C5	H9	118.798

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYP/STO-3G

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	-0.033
2	C	-0.033
3	C	-0.072
4	C	-0.072
5	C	-0.070
6	C	-0.070
7	H	0.090
8	H	0.090
9	H	0.085
10	H	0.085

<r²>	113.747
(<r²>)^1/2	10.665

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYP/STO-3G

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)