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	hartrees
Energy at 0K	-230.925510
Energy at 298.15K	-230.928552
Nuclear repulsion energy	186.968294

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3207	3111	5.52
2	A₁	3182	3087	4.58
3	A₁	2021	1961	0.03
4	A₁	1484	1439	0.75
5	A₁	1316	1277	0.65
6	A₁	1153	1118	0.05
7	A₁	1081	1049	22.61
8	A₁	1001	971	7.34
9	A₁	620	601	0.43
10	A₂	973	944	0.00
11	A₂	870	844	0.00
12	A₂	598	580	0.00
13	A₂	437	424	0.00
14	B₁	921	894	0.01
15	B₁	751	729	58.25
16	B₁	393	381	4.19
17	B₂	3203	3107	29.48
18	B₂	3166	3071	0.97
19	B₂	1473	1429	11.66
20	B₂	1423	1380	4.69
21	B₂	1260	1223	0.11
22	B₂	1103	1070	1.52
23	B₂	839	814	30.28
24	B₂	404	392	112.89

Atom	y (Å)	z (Å)
C1	0.627	-1.240
C2	-0.627	-1.240
C3	1.465	-0.133
C4	-1.465	-0.133
C5	0.704	1.059
C6	-0.704	1.059
H7	2.556	-0.133
H8	-2.556	-0.133
H9	1.232	2.017
H10	-1.232	2.017

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2545	1.3878	2.3669	2.2997	2.6563	2.2237	3.3702	3.3123	3.7500
C2	1.2545		2.3669	1.3878	2.6563	2.2997	3.3702	2.2237	3.7500	3.3123
C3	1.3878	2.3669		2.9304	1.4143	2.4754	1.0910	4.0214	2.1628	3.4495
C4	2.3669	1.3878	2.9304		2.4754	1.4143	4.0214	1.0910	3.4495	2.1628
C5	2.2997	2.6563	1.4143	2.4754		1.4086	2.2024	3.4716	1.0939	2.1604
C6	2.6563	2.2997	2.4754	1.4143	1.4086		3.4716	2.2024	2.1604	1.0939
H7	2.2237	3.3702	1.0910	4.0214	2.2024	3.4716		5.1124	2.5252	4.3560
H8	3.3702	2.2237	4.0214	1.0910	3.4716	2.2024	5.1124		4.3560	2.5252
H9	3.3123	3.7500	2.1628	3.4495	1.0939	2.1604	2.5252	4.3560		2.4641
H10	3.7500	3.3123	3.4495	2.1628	2.1604	1.0939	4.3560	2.5252	2.4641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.141	C1	C3	C5	110.309
C1	C3	H7	127.145	C2	C1	C3	127.141
C2	C4	C6	110.309	C2	C4	H8	127.145
C3	C5	C6	122.550	C3	C5	H9	118.602
C4	C6	C5	122.550	C4	C6	H10	118.602
C5	C3	H7	122.546	C5	C6	H10	118.849
C6	C4	H8	122.546	C6	C5	H9	118.849

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3LYP/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	-0.049
2	C	-0.049
3	C	0.041
4	C	0.041
5	C	0.024
6	C	0.024
7	H	-0.004
8	H	-0.004
9	H	-0.013
10	H	-0.013

<r²>	113.847
(<r²>)^1/2	10.670

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3LYP/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)