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	hartrees
Energy at 0K	-232.195826
Energy at 298.15K	-232.202224
HF Energy	-232.195826
Nuclear repulsion energy	214.435196

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3133	6.02
2	A₁	3217	3105	10.92
3	A₁	3190	3080	0.63
4	A₁	1617	1561	6.72
5	A₁	1406	1357	0.06
6	A₁	1198	1157	3.69
7	A₁	1120	1081	3.01
8	A₁	991	957	0.23
9	A₁	898	867	0.26
10	A₁	768	741	3.08
11	A₁	700	676	5.36
12	A₂	1124	1085	0.00
13	A₂	919	887	0.00
14	A₂	901	869	0.00
15	A₂	765	739	0.00
16	A₂	546	527	0.00
17	B₁	3198	3088	13.39
18	B₁	1119	1081	28.94
19	B₁	1006	971	0.07
20	B₁	758	731	97.42
21	B₁	633	611	0.21
22	B₁	512	494	13.40
23	B₂	3222	3111	5.28
24	B₂	3192	3081	23.40
25	B₂	1341	1294	6.44
26	B₂	1273	1229	1.65
27	B₂	1205	1163	3.07
28	B₂	984	950	0.15
29	B₂	863	834	2.79
30	B₂	827	799	13.44

Atom	x (Å)	y (Å)	z (Å)
C1	0.721	0.000	-1.011
C2	-0.721	0.000	-1.011
C3	0.000	1.075	-0.202
C4	0.000	-1.075	-0.202
C5	0.000	0.667	1.250
C6	0.000	-0.667	1.250
H7	1.478	0.000	-1.781
H8	-1.478	0.000	-1.781
H9	0.000	2.103	-0.537
H10	0.000	-2.103	-0.537
H11	0.000	1.345	2.090
H12	0.000	-1.345	2.090

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4427	1.5263	1.5263	2.4651	2.4651	1.0799	2.3302	2.2735	2.2735	3.4561	3.4561
C2	1.4427		1.5263	1.5263	2.4651	2.4651	2.3302	1.0799	2.2735	2.2735	3.4561	3.4561
C3	1.5263	1.5263		2.1492	1.5078	2.2676	2.4154	2.4154	1.0819	3.1955	2.3078	3.3328
C4	1.5263	1.5263	2.1492		2.2676	1.5078	2.4154	2.4154	3.1955	1.0819	3.3328	2.3078
C5	2.4651	2.4651	1.5078	2.2676		1.3347	3.4380	3.4380	2.2923	3.2968	1.0794	2.1807
C6	2.4651	2.4651	2.2676	1.5078	1.3347		3.4380	3.4380	3.2968	2.2923	2.1807	1.0794
H7	1.0799	2.3302	2.4154	2.4154	3.4380	3.4380		2.9554	2.8561	2.8561	4.3569	4.3569
H8	2.3302	1.0799	2.4154	2.4154	3.4380	3.4380	2.9554		2.8561	2.8561	4.3569	4.3569
H9	2.2735	2.2735	1.0819	3.1955	2.2923	3.2968	2.8561	2.8561		4.2067	2.7340	4.3349
H10	2.2735	2.2735	3.1955	1.0819	3.2968	2.2923	2.8561	2.8561	4.2067		4.3349	2.7340
H11	3.4561	3.4561	2.3078	3.3328	1.0794	2.1807	4.3569	4.3569	2.7340	4.3349		2.6902
H12	3.4561	3.4561	3.3328	2.3078	2.1807	1.0794	4.3569	4.3569	4.3349	2.7340	2.6902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.795	C1	C2	C4	61.795
C1	C2	H8	134.456	C1	C3	C2	56.409
C1	C3	C5	108.673	C1	C3	H9	120.357
C1	C4	C2	56.409	C1	C4	C6	108.673
C1	C4	H10	120.357	C2	C1	C3	61.795
C2	C1	C4	61.795	C2	C1	H7	134.456
C2	C3	C5	108.673	C2	C3	H9	120.357
C2	C4	C6	108.673	C2	C4	H10	120.357
C3	C1	C4	89.508	C3	C1	H7	135.181
C3	C2	C4	89.508	C3	C2	H8	135.181
C3	C5	C6	105.669	C3	C5	H11	125.433
C4	C1	H7	135.181	C4	C2	H8	135.181
C4	C6	C5	105.669	C4	C6	H12	125.433
C5	C3	H9	123.703	C5	C6	H12	128.897
C6	C4	H10	123.703	C6	C5	H11	128.897

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYP/TZVP

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	-0.104
2	C	-0.104
3	C	-0.121
4	C	-0.121
5	C	-0.168
6	C	-0.168
7	H	0.133
8	H	0.133
9	H	0.152
10	H	0.152
11	H	0.108
12	H	0.108

<r²>	111.173
(<r²>)^1/2	10.544

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)