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	hartrees
Energy at 0K	-232.133474
Energy at 298.15K	-232.139834
HF Energy	-232.133474
Nuclear repulsion energy	213.380866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3246	3149	8.19
2	A₁	3207	3111	11.89
3	A₁	3184	3088	0.23
4	A₁	1627	1578	4.25
5	A₁	1409	1366	0.19
6	A₁	1188	1152	2.12
7	A₁	1104	1071	2.04
8	A₁	980	950	0.28
9	A₁	906	878	0.01
10	A₁	759	736	2.09
11	A₁	688	667	6.17
12	A₂	1104	1071	0.00
13	A₂	911	883	0.00
14	A₂	887	861	0.00
15	A₂	770	747	0.00
16	A₂	541	525	0.00
17	B₁	3186	3091	13.79
18	B₁	1113	1079	20.95
19	B₁	990	960	0.26
20	B₁	756	733	79.02
21	B₁	634	615	0.17
22	B₁	510	495	8.09
23	B₂	3220	3124	5.80
24	B₂	3187	3091	25.80
25	B₂	1330	1290	4.42
26	B₂	1259	1221	3.11
27	B₂	1200	1164	1.81
28	B₂	972	943	0.30
29	B₂	855	830	3.31
30	B₂	818	794	12.13

Atom	x (Å)	y (Å)	z (Å)
C1	0.726	0.000	-1.014
C2	-0.726	0.000	-1.014
C3	0.000	1.078	-0.202
C4	0.000	-1.078	-0.202
C5	0.000	0.671	1.254
C6	0.000	-0.671	1.254
H7	1.488	0.000	-1.794
H8	-1.488	0.000	-1.794
H9	0.000	2.116	-0.541
H10	0.000	-2.116	-0.541
H11	0.000	1.354	2.102
H12	0.000	-1.354	2.102

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.4529	1.5328	1.5328	2.4748	2.4748	1.0903	2.3481	2.2865	2.2865	3.4749	3.4749
C2	1.4529		1.5328	1.5328	2.4748	2.4748	2.3481	1.0903	2.2865	2.2865	3.4749	3.4749
C3	1.5328	1.5328		2.1558	1.5119	2.2760	2.4316	2.4316	1.0918	3.2116	2.3207	3.3505
C4	1.5328	1.5328	2.1558		2.2760	1.5119	2.4316	2.4316	3.2116	1.0918	3.3505	2.3207
C5	2.4748	2.4748	1.5119	2.2760		1.3427	3.4582	3.4582	2.3042	3.3152	1.0889	2.1961
C6	2.4748	2.4748	2.2760	1.5119	1.3427		3.4582	3.4582	3.3152	2.3042	2.1961	1.0889
H7	1.0903	2.3481	2.4316	2.4316	3.4582	3.4582		2.9765	2.8744	2.8744	4.3855	4.3855
H8	2.3481	1.0903	2.4316	2.4316	3.4582	3.4582	2.9765		2.8744	2.8744	4.3855	4.3855
H9	2.2865	2.2865	1.0918	3.2116	2.3042	3.3152	2.8744	2.8744		4.2315	2.7507	4.3622
H10	2.2865	2.2865	3.2116	1.0918	3.3152	2.3042	2.8744	2.8744	4.2315		4.3622	2.7507
H11	3.4749	3.4749	2.3207	3.3505	1.0889	2.1961	4.3855	4.3855	2.7507	4.3622		2.7089
H12	3.4749	3.4749	3.3505	2.3207	2.1961	1.0889	4.3855	4.3855	4.3622	2.7507	2.7089

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	61.709	C1	C2	C4	61.709
C1	C2	H8	134.321	C1	C3	C2	56.581
C1	C3	C5	108.743	C1	C3	H9	120.256
C1	C4	C2	56.581	C1	C4	C6	108.743
C1	C4	H10	120.256	C2	C1	C3	61.709
C2	C1	C4	61.709	C2	C1	H7	134.321
C2	C3	C5	108.743	C2	C3	H9	120.256
C2	C4	C6	108.743	C2	C4	H10	120.256
C3	C1	C4	89.373	C3	C1	H7	135.258
C3	C2	C4	89.373	C3	C2	H8	135.258
C3	C5	C6	105.599	C3	C5	H11	125.549
C4	C1	H7	135.258	C4	C2	H8	135.258
C4	C6	C5	105.599	C4	C6	H12	125.549
C5	C3	H9	123.693	C5	C6	H12	128.851
C6	C4	H10	123.693	C6	C5	H11	128.851

All results from a given calculation for C₆H₆ (Benzvalene)

using model chemistry: B3LYPultrafine/cc-pVDZ

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	0.026
2	C	0.026
3	C	0.009
4	C	0.009
5	C	0.050
6	C	0.050
7	H	-0.022
8	H	-0.022
9	H	-0.030
10	H	-0.030
11	H	-0.032
12	H	-0.032

<r²>	111.847
(<r²>)^1/2	10.576

All results from a given calculation for C6H6 (Benzvalene)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₆ (Benzvalene)