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	hartrees
Energy at 0K	-231.688055
Energy at 298.15K	-231.694488
HF Energy	-231.507786
Nuclear repulsion energy	212.236384

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3292	3292	1.75
2	A₁	3285	3285	21.65
3	A₁	3246	3246	2.18
4	A₁	1610	1610	2.58
5	A₁	1392	1392	0.14
6	A₁	1195	1195	2.29
7	A₁	1140	1140	3.28
8	A₁	1010	1010	0.36
9	A₁	908	908	0.00
10	A₁	797	797	10.06
11	A₁	727	727	0.90
12	A₂	1157	1157	0.00
13	A₂	951	951	0.00
14	A₂	898	898	0.00
15	A₂	747	747	0.00
16	A₂	547	547	0.00
17	B₁	3265	3265	10.34
18	B₁	1134	1134	27.11
19	B₁	1042	1042	0.03
20	B₁	760	760	93.02
21	B₁	634	634	0.73
22	B₁	523	523	13.26
23	B₂	3263	3263	12.54
24	B₂	3245	3245	16.23
25	B₂	1366	1366	6.36
26	B₂	1301	1301	0.30
27	B₂	1214	1214	2.33
28	B₂	1002	1002	0.05
29	B₂	878	878	0.80
30	B₂	835	835	13.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.736	0.000	-1.024
C2	-0.736	0.000	-1.024
C3	0.000	1.087	-0.199
C4	0.000	-1.087	-0.199
C5	0.000	0.676	1.258
C6	0.000	-0.676	1.258
H7	1.510	0.000	-1.777
H8	-1.510	0.000	-1.777
H9	0.000	2.120	-0.526
H10	0.000	-2.120	-0.526
H11	0.000	1.356	2.098
H12	0.000	-1.356	2.098

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4718	1.5508	1.5508	2.4909	2.4909	1.0794	2.3682	2.2985	2.2985	3.4829	3.4829
C2	1.4718		1.5508	1.5508	2.4909	2.4909	2.3682	1.0794	2.2985	2.2985	3.4829	3.4829
C3	1.5508	1.5508		2.1749	1.5137	2.2869	2.4394	2.4394	1.0828	3.2238	2.3131	3.3536
C4	1.5508	1.5508	2.1749		2.2869	1.5137	2.4394	2.4394	3.2238	1.0828	3.3536	2.3131
C5	2.4909	2.4909	1.5137	2.2869		1.3512	3.4559	3.4559	2.2949	3.3159	1.0814	2.1984
C6	2.4909	2.4909	2.2869	1.5137	1.3512		3.4559	3.4559	3.3159	2.2949	2.1984	1.0814
H7	1.0794	2.3682	2.4394	2.4394	3.4559	3.4559		3.0191	2.8873	2.8873	4.3743	4.3743
H8	2.3682	1.0794	2.4394	2.4394	3.4559	3.4559	3.0191		2.8873	2.8873	4.3743	4.3743
H9	2.2985	2.2985	1.0828	3.2238	2.2949	3.3159	2.8873	2.8873		4.2394	2.7334	4.3549
H10	2.2985	2.2985	3.2238	1.0828	3.3159	2.2949	2.8873	2.8873	4.2394		4.3549	2.7334
H11	3.4829	3.4829	2.3131	3.3536	1.0814	2.1984	4.3743	4.3743	2.7334	4.3549		2.7113
H12	3.4829	3.4829	3.3536	2.3131	2.1984	1.0814	4.3743	4.3743	4.3549	2.7334	2.7113

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.672	C1	C2	C4	61.672
C1	C2	H8	135.790	C1	C3	C2	56.656
C1	C3	C5	108.739	C1	C3	H9	120.518
C1	C4	C2	56.656	C1	C4	C6	108.739
C1	C4	H10	120.518	C2	C1	C3	61.672
C2	C1	C4	61.672	C2	C1	H7	135.790
C2	C3	C5	108.739	C2	C3	H9	120.518
C2	C4	C6	108.739	C2	C4	H10	120.518
C3	C1	C4	89.048	C3	C1	H7	135.330
C3	C2	C4	89.048	C3	C2	H8	135.330
C3	C5	C6	105.787	C3	C5	H11	125.249
C4	C1	H7	135.330	C4	C2	H8	135.330
C4	C6	C5	105.787	C4	C6	H12	125.249
C5	C3	H9	123.361	C5	C6	H12	128.964
C6	C4	H10	123.361	C6	C5	H11	128.964

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B2PLYP/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	-0.086
2	C	-0.086
3	C	-0.290
4	C	-0.290
5	C	-0.055
6	C	-0.055
7	H	0.146
8	H	0.146
9	H	0.142
10	H	0.142
11	H	0.143
12	H	0.143

<r²>	112.630
(<r²>)^1/2	10.613

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B2PLYP/6-31G

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)