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	hartrees
Energy at 0K	-230.631640
Energy at 298.15K	-230.634561
Nuclear repulsion energy	186.104018

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3137	3118	4.90
2	A₁	3115	3097	2.11
3	A₁	1966	1955	0.00
4	A₁	1451	1442	2.00
5	A₁	1298	1290	0.37
6	A₁	1118	1112	0.38
7	A₁	1069	1063	22.04
8	A₁	978	973	8.02
9	A₁	598	594	0.38
10	A₂	929	924	0.00
11	A₂	836	832	0.00
12	A₂	579	576	0.00
13	A₂	430	427	0.00
14	B₁	879	874	0.04
15	B₁	724	720	59.05
16	B₁	377	375	4.18
17	B₂	3132	3114	29.58
18	B₂	3099	3081	0.22
19	B₂	1427	1419	6.35
20	B₂	1388	1380	8.30
21	B₂	1221	1214	0.38
22	B₂	1072	1066	1.93
23	B₂	809	804	28.19
24	B₂	402	400	100.83

Atom	y (Å)	z (Å)
C1	0.633	-1.243
C2	-0.633	-1.243
C3	1.474	-0.135
C4	-1.474	-0.135
C5	0.705	1.062
C6	-0.705	1.062
H7	2.573	-0.132
H8	-2.573	-0.132
H9	1.237	2.027
H10	-1.237	2.027

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2669	1.3905	2.3807	2.3058	2.6653	2.2351	3.3933	3.3247	3.7669
C2	1.2669		2.3807	1.3905	2.6653	2.3058	3.3933	2.2351	3.7669	3.3247
C3	1.3905	2.3807		2.9474	1.4222	2.4860	1.0991	4.0465	2.1743	3.4673
C4	2.3807	1.3905	2.9474		2.4860	1.4222	4.0465	1.0991	3.4673	2.1743
C5	2.3058	2.6653	1.4222	2.4860		1.4106	2.2163	3.4886	1.1017	2.1691
C6	2.6653	2.3058	2.4860	1.4222	1.4106		3.4886	2.2163	2.1691	1.1017
H7	2.2351	3.3933	1.0991	4.0465	2.2163	3.4886		5.1455	2.5379	4.3790
H8	3.3933	2.2351	4.0465	1.0991	3.4886	2.2163	5.1455		4.3790	2.5379
H9	3.3247	3.7669	2.1743	3.4673	1.1017	2.1691	2.5379	4.3790		2.4749
H10	3.7669	3.3247	3.4673	2.1743	2.1691	1.1017	4.3790	2.5379	2.4749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.176	C1	C3	C5	110.121
C1	C3	H7	127.344	C2	C1	C3	127.176
C2	C4	C6	110.121	C2	C4	H8	127.344
C3	C5	C6	122.703	C3	C5	H9	118.416
C4	C6	C5	122.703	C4	C6	H10	118.416
C5	C3	H7	122.535	C5	C6	H10	118.881
C6	C4	H8	122.535	C6	C5	H9	118.881

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: PBEPBE/cc-pVDZ

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	-0.041
2	C	-0.041
3	C	0.025
4	C	0.025
5	C	0.013
6	C	0.013
7	H	0.004
8	H	0.004
9	H	-0.001
10	H	-0.001

<r²>	114.657
(<r²>)^1/2	10.708

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)