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	hartrees
Energy at 0K	-308.221258
Energy at 298.15K	-308.226093
HF Energy	-308.221258
Nuclear repulsion energy	300.094706

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3339	3181	13.84
2	A₁	3266	3111	8.80
3	A₁	3242	3088	10.83
4	A₁	1833	1746	670.06
5	A₁	1611	1535	147.90
6	A₁	1519	1447	145.09
7	A₁	1422	1355	124.95
8	A₁	1230	1172	28.30
9	A₁	1077	1026	15.60
10	A₁	1032	983	12.88
11	A₁	953	908	17.78
12	A₁	888	845	49.34
13	A₁	492	469	0.27
14	A₂	938	893	0.00
15	A₂	929	885	0.00
16	A₂	715	681	0.00
17	A₂	598	570	0.00
18	A₂	216	205	0.00
19	B₁	914	871	0.14
20	B₁	763	726	95.30
21	B₁	727	693	71.51
22	B₁	624	594	14.62
23	B₁	439	419	10.58
24	B₁	135	128	7.41
25	B₂	3300	3144	6.84
26	B₂	3260	3105	23.87
27	B₂	3230	3077	3.52
28	B₂	1612	1535	1.96
29	B₂	1362	1298	1.08
30	B₂	1237	1178	2.99
31	B₂	1144	1090	12.27
32	B₂	1098	1046	11.86
33	B₂	968	922	8.59
34	B₂	836	796	1.87
35	B₂	498	475	0.72
36	B₂	148	141	1.81

Atom	y (Å)	z (Å)
C1	0.000	-0.040
C2	0.000	1.304
C3	0.660	2.577
C4	-0.660	2.577
C5	1.167	-0.918
C6	-1.167	-0.918
C7	0.735	-2.200
C8	-0.735	-2.200
H9	1.598	3.111
H10	-1.598	3.111
H11	2.191	-0.562
H12	-2.191	-0.562
H13	1.340	-3.098
H14	-1.340	-3.098

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3442	2.6994	2.6994	1.4602	1.4602	2.2811	2.2811	3.5332	3.5332	2.2520	2.2520	3.3378	3.3378
C2	1.3442		1.4343	1.4343	2.5095	2.5095	3.5799	3.5799	2.4122	2.4122	2.8776	2.8776	4.6007	4.6007
C3	2.6994	1.4343		1.3210	3.5313	3.9438	4.7774	4.9764	1.0787	2.3205	3.4922	4.2407	5.7151	6.0167
C4	2.6994	1.4343	1.3210		3.9438	3.5313	4.9764	4.7774	2.3205	1.0787	4.2407	3.4922	6.0167	5.7151
C5	1.4602	2.5095	3.5313	3.9438		2.3343	1.3529	2.2939	4.0517	4.8862	1.0836	3.3767	2.1867	3.3220
C6	1.4602	2.5095	3.9438	3.5313	2.3343		2.2939	1.3529	4.8862	4.0517	3.3767	1.0836	3.3220	2.1867
C7	2.2811	3.5799	4.7774	4.9764	1.3529	2.2939		1.4699	5.3804	5.8005	2.1912	3.3529	1.0824	2.2605
C8	2.2811	3.5799	4.9764	4.7774	2.2939	1.3529	1.4699		5.8005	5.3804	3.3529	2.1912	2.2605	1.0824
H9	3.5332	2.4122	1.0787	2.3205	4.0517	4.8862	5.3804	5.8005		3.1954	3.7207	5.2767	6.2139	6.8683
H10	3.5332	2.4122	2.3205	1.0787	4.8862	4.0517	5.8005	5.3804	3.1954		5.2767	3.7207	6.8683	6.2139
H11	2.2520	2.8776	3.4922	4.2407	1.0836	3.3767	2.1912	3.3529	3.7207	5.2767		4.3814	2.6745	4.3465
H12	2.2520	2.8776	4.2407	3.4922	3.3767	1.0836	3.3529	2.1912	5.2767	3.7207	4.3814		4.3465	2.6745
H13	3.3378	4.6007	5.7151	6.0167	2.1867	3.3220	1.0824	2.2605	6.2139	6.8683	2.6745	4.3465		2.6792
H14	3.3378	4.6007	6.0167	5.7151	3.3220	2.1867	2.2605	1.0824	6.8683	6.2139	4.3465	2.6745	2.6792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.581	C1	C2	C4	152.581
C1	C5	C7	108.304	C1	C5	H11	123.908
C1	C6	C8	108.304	C1	C6	H12	123.908
C2	C1	C5	126.933	C2	C1	C6	126.933
C2	C3	C4	62.581	C2	C3	H9	147.093
C2	C4	C3	62.581	C2	C4	H10	147.093
C3	C2	C4	54.838	C3	C4	H10	150.326
C4	C3	H9	150.326	C5	C1	C6	106.134
C5	C7	C8	108.629	C5	C7	H13	127.412
C6	C8	C7	108.629	C6	C8	H14	127.412
C7	C5	H11	127.789	C7	C8	H14	123.958
C8	C6	H12	127.789	C8	C7	H13	123.958

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: wB97X-D/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	0.065
2	C	-0.033
3	C	0.078
4	C	0.078
5	C	-0.403
6	C	-0.403
7	C	-0.167
8	C	-0.167
9	H	0.196
10	H	0.196
11	H	0.140
12	H	0.140
13	H	0.141
14	H	0.141

<r²>	269.547
(<r²>)^1/2	16.418

All results from a given calculation for C8H6 (Calicene)

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)