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	hartrees
Energy at 0K	-228.304371
Energy at 298.15K	-228.307560
Nuclear repulsion energy	187.485606

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3102	0.87
2	A₁	3135	3079	0.18
3	A₁	2001	1965	0.57
4	A₁	1468	1441	0.04
5	A₁	1304	1281	4.12
6	A₁	1173	1152	0.56
7	A₁	1091	1072	19.15
8	A₁	995	977	8.16
9	A₁	638	626	0.04
10	A₂	960	943	0.00
11	A₂	852	836	0.00
12	A₂	644	633	0.00
13	A₂	482	473	0.00
14	B₁	909	892	0.22
15	B₁	728	715	101.40
16	B₁	391	384	6.83
17	B₂	3154	3097	10.46
18	B₂	3120	3064	0.00
19	B₂	1439	1414	6.19
20	B₂	1421	1396	16.81
21	B₂	1261	1239	0.02
22	B₂	1101	1081	1.88
23	B₂	872	856	31.55
24	B₂	539	529	66.75

Atom	y (Å)	z (Å)
C1	0.628	-1.236
C2	-0.628	-1.236
C3	1.458	-0.136
C4	-1.458	-0.136
C5	0.700	1.058
C6	-0.700	1.058
H7	2.550	-0.131
H8	-2.550	-0.131
H9	1.233	2.014
H10	-1.233	2.014

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2558	1.3785	2.3584	2.2950	2.6504	2.2171	3.3645	3.3062	3.7453
C2	1.2558		2.3584	1.3785	2.6504	2.2950	3.3645	2.2171	3.7453	3.3062
C3	1.3785	2.3584		2.9160	1.4138	2.4658	1.0918	4.0078	2.1616	3.4443
C4	2.3584	1.3785	2.9160		2.4658	1.4138	4.0078	1.0918	3.4443	2.1616
C5	2.2950	2.6504	1.4138	2.4658		1.3996	2.1988	3.4601	1.0951	2.1565
C6	2.6504	2.2950	2.4658	1.4138	1.3996		3.4601	2.1988	2.1565	1.0951
H7	2.2171	3.3645	1.0918	4.0078	2.1988	3.4601		5.0996	2.5169	4.3486
H8	3.3645	2.2171	4.0078	1.0918	3.4601	2.1988	5.0996		4.3486	2.5169
H9	3.3062	3.7453	2.1616	3.4443	1.0951	2.1565	2.5169	4.3486		2.4659
H10	3.7453	3.3062	3.4443	2.1616	2.1565	1.0951	4.3486	2.5169	2.4659

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.027	C1	C3	C5	110.544
C1	C3	H7	127.283	C2	C1	C3	127.027
C2	C4	C6	110.544	C2	C4	H8	127.283
C3	C5	C6	122.430	C3	C5	H9	118.436
C4	C6	C5	122.430	C4	C6	H10	118.436
C5	C3	H7	122.174	C5	C6	H10	119.134
C6	C4	H8	122.174	C6	C5	H9	119.134

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: LSDA/3-21G*

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	0.023
2	C	0.023
3	C	-0.270
4	C	-0.270
5	C	-0.198
6	C	-0.198
7	H	0.222
8	H	0.222
9	H	0.223
10	H	0.223

<r²>	113.171
(<r²>)^1/2	10.638

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: LSDA/3-21G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)