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	hartrees
Energy at 0K	-230.755121
Energy at 298.15K	-230.758023
HF Energy	-230.755121
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3155	3093	6.99
2	A₁	3132	3071	9.01
3	A₁	1968	1929	0.04
4	A₁	1472	1444	1.42
5	A₁	1310	1284	0.82
6	A₁	1152	1129	0.49
7	A₁	1073	1052	21.57
8	A₁	988	969	4.39
9	A₁	611	599	0.46
10	A₂	919	901	0.00
11	A₂	837	820	0.00
12	A₂	574	563	0.00
13	A₂	421	413	0.00
14	B₁	872	854	0.15
15	B₁	727	712	61.51
16	B₁	381	374	4.05
17	B₂	3150	3088	59.99
18	B₂	3116	3055	1.01
19	B₂	1441	1413	11.04
20	B₂	1406	1379	4.98
21	B₂	1261	1236	0.02
22	B₂	1092	1070	0.96
23	B₂	826	810	27.10
24	B₂	409	401	100.99

Atom	y (Å)	z (Å)
C1	0.631	-1.243
C2	-0.631	-1.243
C3	1.466	-0.135
C4	-1.466	-0.135
C5	0.704	1.064
C6	-0.704	1.064
H7	2.556	-0.133
H8	-2.556	-0.133
H9	1.235	2.018
H10	-1.235	2.018

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10
C1		1.2619	1.3882	2.3722	2.3083	2.6658	2.2227	3.3751	3.3173	3.7579
C2	1.2619		2.3722	1.3882	2.6658	2.3083	3.3751	2.2227	3.7579	3.3173
C3	1.3882	2.3722		2.9326	1.4202	2.4797	1.0898	4.0225	2.1655	3.4546
C4	2.3722	1.3882	2.9326		2.4797	1.4202	4.0225	1.0898	3.4546	2.1655
C5	2.3083	2.6658	1.4202	2.4797		1.4090	2.2045	3.4732	1.0922	2.1619
C6	2.6658	2.3083	2.4797	1.4202	1.4090		3.4732	2.2045	2.1619	1.0922
H7	2.2227	3.3751	1.0898	4.0225	2.2045	3.4732		5.1123	2.5242	4.3591
H8	3.3751	2.2227	4.0225	1.0898	3.4732	2.2045	5.1123		4.3591	2.5242
H9	3.3173	3.7579	2.1655	3.4546	1.0922	2.1619	2.5242	4.3591		2.4706
H10	3.7579	3.3173	3.4546	2.1655	2.1619	1.0922	4.3591	2.5242	2.4706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	127.070	C1	C3	C5	110.528
C1	C3	H7	127.075	C2	C1	C3	127.070
C2	C4	C6	110.528	C2	C4	H8	127.075
C3	C5	C6	122.403	C3	C5	H9	118.773
C4	C6	C5	122.403	C4	C6	H10	118.773
C5	C3	H7	122.397	C5	C6	H10	118.825
C6	C4	H8	122.397	C6	C5	H9	118.825

All results from a given calculation for C₆H₄ (Benzyne)

using model chemistry: B97D3/6-31G*

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	-0.004
2	C	-0.004
3	C	-0.159
4	C	-0.159
5	C	-0.134
6	C	-0.134
7	H	0.150
8	H	0.150
9	H	0.148
10	H	0.148

<r²>	113.784
(<r²>)^1/2	10.667

All results from a given calculation for C6H4 (Benzyne)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₆H₄ (Benzyne)