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	hartrees
Energy at 0K	-231.864507
Energy at 298.15K	-231.870700
HF Energy	-231.864507
Nuclear repulsion energy	213.334428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3171	3138	12.16
2	A₁	3134	3101	23.55
3	A₁	3113	3081	0.03
4	A₁	1576	1560	3.73
5	A₁	1378	1363	0.01
6	A₁	1169	1157	2.62
7	A₁	1084	1072	3.01
8	A₁	967	957	0.27
9	A₁	888	879	0.00
10	A₁	743	736	2.03
11	A₁	653	646	8.71
12	A₂	1073	1062	0.00
13	A₂	873	864	0.00
14	A₂	833	825	0.00
15	A₂	756	749	0.00
16	A₂	529	524	0.00
17	B₁	3111	3078	25.99
18	B₁	1082	1071	28.08
19	B₁	952	942	0.01
20	B₁	737	729	93.38
21	B₁	600	593	1.20
22	B₁	496	491	14.93
23	B₂	3146	3113	12.70
24	B₂	3118	3085	31.52
25	B₂	1299	1286	5.53
26	B₂	1232	1219	3.45
27	B₂	1176	1164	2.55
28	B₂	960	950	0.18
29	B₂	840	831	5.05
30	B₂	803	795	11.70

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	0.000	-1.012
C2	-0.729	0.000	-1.012
C3	0.000	1.077	-0.202
C4	0.000	-1.077	-0.202
C5	0.000	0.673	1.254
C6	0.000	-0.673	1.254
H7	1.485	0.000	-1.798
H8	-1.485	0.000	-1.798
H9	0.000	2.115	-0.545
H10	0.000	-2.115	-0.545
H11	0.000	1.356	2.103
H12	0.000	-1.356	2.103

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4570	1.5326	1.5326	2.4737	2.4737	1.0910	2.3493	2.2850	2.2850	3.4746	3.4746
C2	1.4570		1.5326	1.5326	2.4737	2.4737	2.3493	1.0910	2.2850	2.2850	3.4746	3.4746
C3	1.5326	1.5326		2.1549	1.5108	2.2764	2.4323	2.4323	1.0924	3.2105	2.3210	3.3515
C4	1.5326	1.5326	2.1549		2.2764	1.5108	2.4323	2.4323	3.2105	1.0924	3.3515	2.3210
C5	2.4737	2.4737	1.5108	2.2764		1.3455	3.4603	3.4603	2.3052	3.3172	1.0897	2.1994
C6	2.4737	2.4737	2.2764	1.5108	1.3455		3.4603	3.4603	3.3172	2.3052	2.1994	1.0897
H7	1.0910	2.3493	2.4323	2.4323	3.4603	3.4603		2.9710	2.8722	2.8722	4.3887	4.3887
H8	2.3493	1.0910	2.4323	2.4323	3.4603	3.4603	2.9710		2.8722	2.8722	4.3887	4.3887
H9	2.2850	2.2850	1.0924	3.2105	2.3052	3.3172	2.8722	2.8722		4.2293	2.7535	4.3652
H10	2.2850	2.2850	3.2105	1.0924	3.3172	2.3052	2.8722	2.8722	4.2293		4.3652	2.7535
H11	3.4746	3.4746	2.3210	3.3515	1.0897	2.1994	4.3887	4.3887	2.7535	4.3652		2.7128
H12	3.4746	3.4746	3.3515	2.3210	2.1994	1.0897	4.3887	4.3887	4.3652	2.7535	2.7128

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.618	C1	C2	C4	61.618
C1	C2	H8	133.935	C1	C3	C2	56.764
C1	C3	C5	108.741	C1	C3	H9	120.095
C1	C4	C2	56.764	C1	C4	C6	108.741
C1	C4	H10	120.095	C2	C1	C3	61.618
C2	C1	C4	61.618	C2	C1	H7	133.935
C2	C3	C5	108.741	C2	C3	H9	120.095
C2	C4	C6	108.741	C2	C4	H10	120.095
C3	C1	C4	89.341	C3	C1	H7	135.295
C3	C2	C4	89.341	C3	C2	H8	135.295
C3	C5	C6	105.539	C3	C5	H11	125.604
C4	C1	H7	135.295	C4	C2	H8	135.295
C4	C6	C5	105.539	C4	C6	H12	125.604
C5	C3	H9	123.835	C5	C6	H12	128.857
C6	C4	H10	123.835	C6	C5	H11	128.857

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: PBEPBEultrafine/6-311G*

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	-0.155
2	C	-0.155
3	C	-0.272
4	C	-0.272
5	C	-0.136
6	C	-0.136
7	H	0.182
8	H	0.182
9	H	0.196
10	H	0.196
11	H	0.184
12	H	0.184

<r²>	111.845
(<r²>)^1/2	10.576

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: PBEPBEultrafine/6-311G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)