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	hartrees
Energy at 0K	-37.426107
Energy at 298.15K	-37.432564
HF Energy	-37.426107
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3246	14.75
2	A₁	3228	3228	21.00
3	A₁	3197	3197	1.50
4	A₁	1621	1621	7.75
5	A₁	1421	1421	0.12
6	A₁	1197	1197	2.93
7	A₁	1110	1110	2.80
8	A₁	984	984	0.49
9	A₁	933	933	0.07
10	A₁	782	782	3.93
11	A₁	695	695	7.15
12	A₂	1138	1138	0.00
13	A₂	943	943	0.00
14	A₂	912	912	0.00
15	A₂	834	834	0.00
16	A₂	546	546	0.00
17	B₁	3209	3209	20.69
18	B₁	1151	1151	22.21
19	B₁	1014	1014	0.38
20	B₁	794	794	116.25
21	B₁	672	672	3.25
22	B₁	517	517	12.48
23	B₂	3223	3223	22.99
24	B₂	3198	3198	39.25
25	B₂	1348	1348	4.28
26	B₂	1285	1285	6.10
27	B₂	1228	1228	0.66
28	B₂	989	989	0.05
29	B₂	862	862	7.91
30	B₂	820	820	11.45

Atom	x (Å)	y (Å)	z (Å)
C1	0.729	0.000	-1.011
C2	-0.729	0.000	-1.011
C3	0.000	1.077	-0.207
C4	0.000	-1.077	-0.207
C5	0.000	0.671	1.257
C6	0.000	-0.671	1.257
H7	1.482	0.000	-1.793
H8	-1.482	0.000	-1.793
H9	0.000	2.110	-0.545
H10	0.000	-2.110	-0.545
H11	0.000	1.352	2.102
H12	0.000	-1.352	2.102

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4578	1.5287	1.5287	2.4750	2.4750	1.0854	2.3447	2.2807	2.2807	3.4708	3.4708
C2	1.4578		1.5287	1.5287	2.4750	2.4750	2.3447	1.0854	2.2807	2.2807	3.4708	3.4708
C3	1.5287	1.5287		2.1537	1.5194	2.2802	2.4226	2.4226	1.0873	3.2050	2.3250	3.3511
C4	1.5287	1.5287	2.1537		2.2802	1.5194	2.4226	2.4226	3.2050	1.0873	3.3511	2.3250
C5	2.4750	2.4750	1.5194	2.2802		1.3422	3.4565	3.4565	2.3062	3.3142	1.0848	2.1925
C6	2.4750	2.4750	2.2802	1.5194	1.3422		3.4565	3.4565	3.3142	2.3062	2.1925	1.0848
H7	1.0854	2.3447	2.4226	2.4226	3.4565	3.4565		2.9632	2.8646	2.8646	4.3805	4.3805
H8	2.3447	1.0854	2.4226	2.4226	3.4565	3.4565	2.9632		2.8646	2.8646	4.3805	4.3805
H9	2.2807	2.2807	1.0873	3.2050	2.3062	3.3142	2.8646	2.8646		4.2206	2.7528	4.3580
H10	2.2807	2.2807	3.2050	1.0873	3.3142	2.3062	2.8646	2.8646	4.2206		4.3580	2.7528
H11	3.4708	3.4708	2.3250	3.3511	1.0848	2.1925	4.3805	4.3805	2.7528	4.3580		2.7045
H12	3.4708	3.4708	3.3511	2.3250	2.1925	1.0848	4.3805	4.3805	4.3580	2.7528	2.7045

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.522	C1	C2	C4	61.522
C1	C2	H8	133.908	C1	C3	C2	56.957
C1	C3	C5	108.576	C1	C3	H9	120.413
C1	C4	C2	56.957	C1	C4	C6	108.576
C1	C4	H10	120.413	C2	C1	C3	61.522
C2	C1	C4	61.522	C2	C1	H7	133.908
C2	C3	C5	108.576	C2	C3	H9	120.413
C2	C4	C6	108.576	C2	C4	H10	120.413
C3	C1	C4	89.566	C3	C1	H7	135.191
C3	C2	C4	89.566	C3	C2	H8	135.191
C3	C5	C6	105.487	C3	C5	H11	125.619
C4	C1	H7	135.191	C4	C2	H8	135.191
C4	C6	C5	105.487	C4	C6	H12	125.619
C5	C3	H9	123.586	C5	C6	H12	128.894
C6	C4	H10	123.586	C6	C5	H11	128.894

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: wB97X-D/CEP-121G*

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	-0.191
2	C	-0.191
3	C	-0.205
4	C	-0.205
5	C	-0.284
6	C	-0.284
7	H	0.237
8	H	0.237
9	H	0.225
10	H	0.225
11	H	0.217
12	H	0.217

<r²>	92.283
(<r²>)^1/2	9.606

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: wB97X-D/CEP-121G*

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)