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	hartrees
Energy at 0K	-232.119343
Energy at 298.15K	-232.125714
HF Energy	-232.119343
Nuclear repulsion energy	213.903720

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3259	3130	11.35
2	A₁	3228	3100	16.26
3	A₁	3201	3074	0.52
4	A₁	1640	1575	3.67
5	A₁	1427	1370	0.14
6	A₁	1213	1165	1.35
7	A₁	1127	1082	1.51
8	A₁	995	955	0.22
9	A₁	912	876	0.03
10	A₁	773	742	2.13
11	A₁	700	672	5.43
12	A₂	1129	1084	0.00
13	A₂	917	881	0.00
14	A₂	888	853	0.00
15	A₂	779	748	0.00
16	A₂	544	523	0.00
17	B₁	3208	3081	19.13
18	B₁	1133	1088	21.87
19	B₁	1008	968	0.21
20	B₁	766	735	77.02
21	B₁	636	611	0.01
22	B₁	517	496	9.30
23	B₂	3235	3107	8.90
24	B₂	3204	3077	29.60
25	B₂	1357	1303	4.25
26	B₂	1287	1236	1.97
27	B₂	1224	1175	2.01
28	B₂	991	952	0.13
29	B₂	866	831	3.48
30	B₂	828	795	10.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.723	0.000	-1.014
C2	-0.723	0.000	-1.014
C3	0.000	1.075	-0.202
C4	0.000	-1.075	-0.202
C5	0.000	0.670	1.254
C6	0.000	-0.670	1.254
H7	1.483	0.000	-1.788
H8	-1.483	0.000	-1.788
H9	0.000	2.108	-0.538
H10	0.000	-2.108	-0.538
H11	0.000	1.351	2.096
H12	0.000	-1.351	2.096

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4466	1.5289	1.5289	2.4725	2.4725	1.0842	2.3377	2.2785	2.2785	3.4666	3.4666
C2	1.4466		1.5289	1.5289	2.4725	2.4725	2.3377	1.0842	2.2785	2.2785	3.4666	3.4666
C3	1.5289	1.5289		2.1501	1.5112	2.2723	2.4224	2.4224	1.0861	3.2005	2.3143	3.3415
C4	1.5289	1.5289	2.1501		2.2723	1.5112	2.4224	2.4224	3.2005	1.0861	3.3415	2.3143
C5	2.4725	2.4725	1.5112	2.2723		1.3393	3.4493	3.4493	2.2979	3.3054	1.0831	2.1891
C6	2.4725	2.4725	2.2723	1.5112	1.3393		3.4493	3.4493	3.3054	2.2979	2.1891	1.0831
H7	1.0842	2.3377	2.4224	2.4224	3.4493	3.4493		2.9650	2.8638	2.8638	4.3709	4.3709
H8	2.3377	1.0842	2.4224	2.4224	3.4493	3.4493	2.9650		2.8638	2.8638	4.3709	4.3709
H9	2.2785	2.2785	1.0861	3.2005	2.2979	3.3054	2.8638	2.8638		4.2154	2.7407	4.3476
H10	2.2785	2.2785	3.2005	1.0861	3.3054	2.2979	2.8638	2.8638	4.2154		4.3476	2.7407
H11	3.4666	3.4666	2.3143	3.3415	1.0831	2.1891	4.3709	4.3709	2.7407	4.3476		2.7021
H12	3.4666	3.4666	3.3415	2.3143	2.1891	1.0831	4.3709	4.3709	4.3476	2.7407	2.7021

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.765	C1	C2	C4	61.765
C1	C2	H8	134.443	C1	C3	C2	56.469
C1	C3	C5	108.832	C1	C3	H9	120.273
C1	C4	C2	56.469	C1	C4	C6	108.832
C1	C4	H10	120.273	C2	C1	C3	61.765
C2	C1	C4	61.765	C2	C1	H7	134.443
C2	C3	C5	108.832	C2	C3	H9	120.273
C2	C4	C6	108.832	C2	C4	H10	120.273
C3	C1	C4	89.356	C3	C1	H7	135.256
C3	C2	C4	89.356	C3	C2	H8	135.256
C3	C5	C6	105.560	C3	C5	H11	125.455
C4	C1	H7	135.256	C4	C2	H8	135.256
C4	C6	C5	105.560	C4	C6	H12	125.455
C5	C3	H9	123.604	C5	C6	H12	128.985
C6	C4	H10	123.604	C6	C5	H11	128.985

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/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	-0.099
2	C	-0.099
3	C	-0.207
4	C	-0.207
5	C	-0.091
6	C	-0.091
7	H	0.139
8	H	0.139
9	H	0.133
10	H	0.133
11	H	0.127
12	H	0.127

<r²>	111.066
(<r²>)^1/2	10.539

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)