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	hartrees
Energy at 0K	-229.577296
Energy at 298.15K	-229.580584
Nuclear repulsion energy	187.531602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3265	3101	1.80
2	A₁	3235	3072	0.87
3	A₁	2047	1943	0.84
4	A₁	1504	1429	0.33
5	A₁	1318	1251	3.66
6	A₁	1210	1149	0.01
7	A₁	1091	1036	20.10
8	A₁	1009	958	7.29
9	A₁	655	622	0.13
10	A₂	1014	963	0.00
11	A₂	897	852	0.00
12	A₂	656	623	0.00
13	A₂	489	464	0.00
14	B₁	961	913	0.15
15	B₁	768	729	104.63
16	B₁	405	384	6.99
17	B₂	3261	3097	17.61
18	B₂	3218	3056	0.55
19	B₂	1484	1410	20.96
20	B₂	1452	1379	2.29
21	B₂	1300	1235	0.07
22	B₂	1130	1073	1.14
23	B₂	894	849	33.29
24	B₂	526	499	79.03

Atom	y (Å)	z (Å)
C1	0.625	-1.237
C2	-0.625	-1.237
C3	1.460	-0.134
C4	-1.460	-0.134
C5	0.703	1.060
C6	-0.703	1.060
H7	2.540	-0.136
H8	-2.540	-0.136
H9	1.228	2.008
H10	-1.228	2.008

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2492	1.3836	2.3582	2.2982	2.6528	2.2092	3.3506	3.3009	3.7369
C2	1.2492		2.3582	1.3836	2.6528	2.2982	3.3506	2.2092	3.7369	3.3009
C3	1.3836	2.3582		2.9191	1.4133	2.4699	1.0804	3.9995	2.1545	3.4369
C4	2.3582	1.3836	2.9191		2.4699	1.4133	3.9995	1.0804	3.4369	2.1545
C5	2.2982	2.6528	1.4133	2.4699		1.4054	2.1922	3.4562	1.0843	2.1512
C6	2.6528	2.2982	2.4699	1.4133	1.4054		3.4562	2.1922	2.1512	1.0843
H7	2.2092	3.3506	1.0804	3.9995	2.1922	3.4562		5.0799	2.5138	4.3356
H8	3.3506	2.2092	3.9995	1.0804	3.4562	2.1922	5.0799		4.3356	2.5138
H9	3.3009	3.7369	2.1545	3.4369	1.0843	2.1512	2.5138	4.3356		2.4563
H10	3.7369	3.3009	3.4369	2.1545	2.1512	1.0843	4.3356	2.5138	2.4563

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.120	C1	C3	C5	110.502
C1	C3	H7	126.994	C2	C1	C3	127.120
C2	C4	C6	110.502	C2	C4	H8	126.994
C3	C5	C6	122.378	C3	C5	H9	118.636
C4	C6	C5	122.378	C4	C6	H10	118.636
C5	C3	H7	122.504	C5	C6	H10	118.986
C6	C4	H8	122.504	C6	C5	H9	118.986

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: mPW1PW91/3-21G*

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	0.012
2	C	0.012
3	C	-0.277
4	C	-0.277
5	C	-0.211
6	C	-0.211
7	H	0.239
8	H	0.239
9	H	0.237
10	H	0.237

<r²>	113.233
(<r²>)^1/2	10.641

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: mPW1PW91/3-21G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)