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	hartrees
Energy at 0K	-230.772190
Energy at 298.15K	-230.775099
HF Energy	-230.772190
Nuclear repulsion energy	186.449103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3162	3107	8.14
2	A₁	3137	3083	6.14
3	A₁	1959	1926	0.46
4	A₁	1459	1434	3.21
5	A₁	1300	1277	0.86
6	A₁	1143	1123	0.39
7	A₁	1067	1049	25.46
8	A₁	981	964	6.50
9	A₁	608	597	0.32
10	A₂	923	907	0.00
11	A₂	836	821	0.00
12	A₂	567	557	0.00
13	A₂	418	411	0.00
14	B₁	880	865	0.09
15	B₁	722	710	89.09
16	B₁	379	373	6.19
17	B₂	3158	3104	43.19
18	B₂	3122	3068	1.05
19	B₂	1426	1402	11.17
20	B₂	1395	1371	3.77
21	B₂	1251	1229	0.20
22	B₂	1084	1065	1.73
23	B₂	822	808	30.33
24	B₂	409	402	107.55

Atom	y (Å)	z (Å)
C1	0.631	-1.244
C2	-0.631	-1.244
C3	1.468	-0.135
C4	-1.468	-0.135
C5	0.705	1.065
C6	-0.705	1.065
H7	2.557	-0.134
H8	-2.557	-0.134
H9	1.236	2.018
H10	-1.236	2.018

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2630	1.3892	2.3746	2.3095	2.6673	2.2223	3.3759	3.3172	3.7585
C2	1.2630		2.3746	1.3892	2.6673	2.3095	3.3759	2.2223	3.7585	3.3172
C3	1.3892	2.3746		2.9366	1.4217	2.4823	1.0883	4.0249	2.1652	3.4565
C4	2.3746	1.3892	2.9366		2.4823	1.4217	4.0249	1.0883	3.4565	2.1652
C5	2.3095	2.6673	1.4217	2.4823		1.4100	2.2055	3.4747	1.0912	2.1625
C6	2.6673	2.3095	2.4823	1.4217	1.4100		3.4747	2.2055	2.1625	1.0912
H7	2.2223	3.3759	1.0883	4.0249	2.2055	3.4747		5.1132	2.5245	4.3604
H8	3.3759	2.2223	4.0249	1.0883	3.4747	2.2055	5.1132		4.3604	2.5245
H9	3.3172	3.7585	2.1652	3.4565	1.0912	2.1625	2.5245	4.3604		2.4720
H10	3.7585	3.3172	3.4565	2.1652	2.1625	1.0912	4.3604	2.5245	2.4720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.110	C1	C3	C5	110.459
C1	C3	H7	127.070	C2	C1	C3	127.110
C2	C4	C6	110.459	C2	C4	H8	127.070
C3	C5	C6	122.431	C3	C5	H9	118.707
C4	C6	C5	122.431	C4	C6	H10	118.707
C5	C3	H7	122.471	C5	C6	H10	118.862
C6	C4	H8	122.471	C6	C5	H9	118.862

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B97D3/6-31+G**

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	-0.012
2	C	-0.012
3	C	-0.137
4	C	-0.137
5	C	-0.144
6	C	-0.144
7	H	0.148
8	H	0.148
9	H	0.145
10	H	0.145

<r²>	114.754
(<r²>)^1/2	10.712

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B97D3/6-31+G**

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)