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	hartrees
Energy at 0K	-307.917269
Energy at 298.15K	-307.921770
HF Energy	-307.917269
Nuclear repulsion energy	298.043404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3235	3181	3.49
2	A₁	3180	3127	12.03
3	A₁	3156	3104	13.29
4	A₁	1794	1764	425.54
5	A₁	1561	1535	91.19
6	A₁	1472	1448	49.80
7	A₁	1386	1363	72.50
8	A₁	1200	1180	23.36
9	A₁	1059	1042	7.69
10	A₁	1014	997	6.57
11	A₁	928	913	12.22
12	A₁	865	850	28.19
13	A₁	478	470	0.01
14	A₂	879	865	0.00
15	A₂	861	847	0.00
16	A₂	663	652	0.00
17	A₂	571	562	0.00
18	A₂	203	200	0.00
19	B₁	839	825	0.02
20	B₁	734	722	58.09
21	B₁	694	683	54.98
22	B₁	617	606	1.99
23	B₁	417	410	7.99
24	B₁	133	131	5.21
25	B₂	3196	3143	1.04
26	B₂	3173	3121	27.31
27	B₂	3145	3093	3.53
28	B₂	1552	1527	0.53
29	B₂	1313	1292	0.29
30	B₂	1200	1180	1.30
31	B₂	1076	1058	21.55
32	B₂	1069	1051	1.71
33	B₂	901	886	6.25
34	B₂	805	791	1.61
35	B₂	480	472	1.01
36	B₂	142	139	1.68

Atom	y (Å)	z (Å)
C1	0.000	-0.049
C2	0.000	1.311
C3	0.668	2.585
C4	-0.668	2.585
C5	1.177	-0.915
C6	-1.177	-0.915
C7	0.729	-2.215
C8	-0.729	-2.215
H9	1.595	3.158
H10	-1.595	3.158
H11	2.211	-0.565
H12	-2.211	-0.565
H13	1.354	-3.111
H14	-1.354	-3.111

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3608	2.7179	2.7179	1.4610	1.4610	2.2850	2.2850	3.5818	3.5818	2.2699	2.2699	3.3479	3.3479
C2	1.3608		1.4382	1.4382	2.5184	2.5184	3.6010	3.6010	2.4397	2.4397	2.8995	2.8995	4.6253	4.6253
C3	2.7179	1.4382		1.3359	3.5370	3.9566	4.8005	4.9992	1.0894	2.3339	3.5074	4.2671	5.7375	6.0446
C4	2.7179	1.4382	1.3359		3.9566	3.5370	4.9992	4.8005	2.3339	1.0894	4.2671	3.5074	6.0446	5.7375
C5	1.4610	2.5184	3.5370	3.9566		2.3539	1.3750	2.3070	4.0943	4.9265	1.0914	3.4056	2.2033	3.3511
C6	1.4610	2.5184	3.9566	3.5370	2.3539		2.3070	1.3750	4.9265	4.0943	3.4056	1.0914	3.3511	2.2033
C7	2.2850	3.6010	4.8005	4.9992	1.3750	2.3070		1.4579	5.4422	5.8538	2.2178	3.3711	1.0928	2.2678
C8	2.2850	3.6010	4.9992	4.8005	2.3070	1.3750	1.4579		5.8538	5.4422	3.3711	2.2178	2.2678	1.0928
H9	3.5818	2.4397	1.0894	2.3339	4.0943	4.9265	5.4422	5.8538		3.1893	3.7732	5.3233	6.2737	6.9280
H10	3.5818	2.4397	2.3339	1.0894	4.9265	4.0943	5.8538	5.4422	3.1893		5.3233	3.7732	6.9280	6.2737
H11	2.2699	2.8995	3.5074	4.2671	1.0914	3.4056	2.2178	3.3711	3.7732	5.3233		4.4212	2.6866	4.3809
H12	2.2699	2.8995	4.2671	3.5074	3.4056	1.0914	3.3711	2.2178	5.3233	3.7732	4.4212		4.3809	2.6866
H13	3.3479	4.6253	5.7375	6.0446	2.2033	3.3511	1.0928	2.2678	6.2737	6.9280	2.6866	4.3809		2.7084
H14	3.3479	4.6253	6.0446	5.7375	3.3511	2.2033	2.2678	1.0928	6.9280	6.2737	4.3809	2.6866	2.7084

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.327	C1	C2	C4	152.327
C1	C5	C7	107.319	C1	C5	H11	124.943
C1	C6	C8	107.319	C1	C6	H12	124.943
C2	C1	C5	126.335	C2	C1	C6	126.335
C2	C3	C4	62.327	C2	C3	H9	149.391
C2	C4	C3	62.327	C2	C4	H10	149.391
C3	C2	C4	55.345	C3	C4	H10	148.282
C4	C3	H9	148.282	C5	C1	C6	107.329
C5	C7	C8	109.017	C5	C7	H13	126.080
C6	C8	C7	109.017	C6	C8	H14	126.080
C7	C5	H11	127.738	C7	C8	H14	124.903
C8	C6	H12	127.738	C8	C7	H13	124.903

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.017
2	C	0.100
3	C	-0.127
4	C	-0.127
5	C	-0.160
6	C	-0.160
7	C	-0.168
8	C	-0.168
9	H	0.184
10	H	0.184
11	H	0.112
12	H	0.112
13	H	0.118
14	H	0.118

<r²>	272.284
(<r²>)^1/2	16.501

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)