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	hartrees
Energy at 0K	-230.834681
Energy at 298.15K	-230.837715
Nuclear repulsion energy	187.266122

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3220	3108	4.86
2	A₁	3196	3084	3.00
3	A₁	2035	1964	0.00
4	A₁	1492	1439	0.88
5	A₁	1329	1283	0.52
6	A₁	1153	1113	0.07
7	A₁	1092	1054	23.58
8	A₁	1006	971	8.56
9	A₁	616	594	0.35
10	A₂	972	938	0.00
11	A₂	870	839	0.00
12	A₂	597	576	0.00
13	A₂	440	425	0.00
14	B₁	921	888	0.01
15	B₁	750	724	65.97
16	B₁	389	376	4.76
17	B₂	3217	3104	24.82
18	B₂	3180	3069	0.66
19	B₂	1484	1432	10.31
20	B₂	1431	1381	6.74
21	B₂	1260	1216	0.30
22	B₂	1106	1068	2.23
23	B₂	834	804	30.08
24	B₂	398	384	113.20

Atom	y (Å)	z (Å)
C1	0.627	-1.235
C2	-0.627	-1.235
C3	1.465	-0.133
C4	-1.465	-0.133
C5	0.703	1.055
C6	-0.703	1.055
H7	2.556	-0.133
H8	-2.556	-0.133
H9	1.229	2.014
H10	-1.229	2.014

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2543	1.3843	2.3646	2.2919	2.6488	2.2219	3.3688	3.3049	3.7425
C2	1.2543		2.3646	1.3843	2.6488	2.2919	3.3688	2.2219	3.7425	3.3049
C3	1.3843	2.3646		2.9301	1.4122	2.4724	1.0911	4.0212	2.1605	3.4456
C4	2.3646	1.3843	2.9301		2.4724	1.4122	4.0212	1.0911	3.4456	2.1605
C5	2.2919	2.6488	1.4122	2.4724		1.4055	2.2016	3.4688	1.0939	2.1570
C6	2.6488	2.2919	2.4724	1.4122	1.4055		3.4688	2.2016	2.1570	1.0939
H7	2.2219	3.3688	1.0911	4.0212	2.2016	3.4688		5.1124	2.5239	4.3521
H8	3.3688	2.2219	4.0212	1.0911	3.4688	2.2016	5.1124		4.3521	2.5239
H9	3.3049	3.7425	2.1605	3.4456	1.0939	2.1570	2.5239	4.3521		2.4589
H10	3.7425	3.3049	3.4456	2.1605	2.1570	1.0939	4.3521	2.5239	2.4589

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.250	C1	C3	C5	110.081
C1	C3	H7	127.283	C2	C1	C3	127.250
C2	C4	C6	110.081	C2	C4	H8	127.283
C3	C5	C6	122.669	C3	C5	H9	118.551
C4	C6	C5	122.669	C4	C6	H10	118.551
C5	C3	H7	122.636	C5	C6	H10	118.780
C6	C4	H8	122.636	C6	C5	H9	118.780

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B3PW91/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	-0.048
2	C	-0.048
3	C	0.011
4	C	0.011
5	C	-0.009
6	C	-0.009
7	H	0.027
8	H	0.027
9	H	0.020
10	H	0.020

<r²>	113.408
(<r²>)^1/2	10.649

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B3PW91/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)