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	hartrees
Energy at 0K	-306.291533
Energy at 298.15K	-306.296811
HF Energy	-306.291533
Nuclear repulsion energy	301.893685

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3512	3155	11.56
2	A₁	3412	3066	28.06
3	A₁	3386	3042	8.28
4	A₁	1926	1731	768.40
5	A₁	1706	1533	218.34
6	A₁	1633	1467	295.87
7	A₁	1536	1380	245.20
8	A₁	1313	1180	26.60
9	A₁	1173	1054	22.56
10	A₁	1082	972	21.91
11	A₁	1037	931	3.03
12	A₁	947	851	101.71
13	A₁	522	469	0.43
14	A₂	1037	932	0.00
15	A₂	1033	928	0.00
16	A₂	807	725	0.00
17	A₂	642	577	0.00
18	A₂	234	210	0.00
19	B₁	1022	918	0.04
20	B₁	845	759	80.10
21	B₁	820	737	72.09
22	B₁	670	602	8.15
23	B₁	489	439	7.66
24	B₁	146	132	6.13
25	B₂	3471	3119	5.22
26	B₂	3402	3057	47.85
27	B₂	3377	3034	0.53
28	B₂	1752	1574	0.01
29	B₂	1475	1325	0.96
30	B₂	1341	1205	3.62
31	B₂	1253	1126	19.11
32	B₂	1202	1080	6.07
33	B₂	1072	963	4.21
34	B₂	895	805	2.78
35	B₂	539	484	0.75
36	B₂	162	146	1.94

Atom	y (Å)	z (Å)
C1	0.000	-0.039
C2	0.000	1.302
C3	0.654	2.554
C4	-0.654	2.554
C5	1.165	-0.912
C6	-1.165	-0.912
C7	0.729	-2.185
C8	-0.729	-2.185
H9	1.568	3.107
H10	-1.568	3.107
H11	2.185	-0.576
H12	-2.185	-0.576
H13	1.342	-3.066
H14	-1.342	-3.066

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3418	2.6745	2.6745	1.4557	1.4557	2.2656	2.2656	3.5155	3.5155	2.2502	2.2502	3.3111	3.3111
C2	1.3418		1.4121	1.4121	2.5021	2.5021	3.5623	3.5623	2.3906	2.3906	2.8818	2.8818	4.5702	4.5702
C3	2.6745	1.4121		1.3078	3.5034	3.9142	4.7391	4.9362	1.0683	2.2895	3.4849	4.2261	5.6623	5.9642
C4	2.6745	1.4121	1.3078		3.9142	3.5034	4.9362	4.7391	2.2895	1.0683	4.2261	3.4849	5.9642	5.6623
C5	1.4557	2.5021	3.5034	3.9142		2.3304	1.3454	2.2820	4.0392	4.8602	1.0737	3.3671	2.1617	3.3056
C6	1.4557	2.5021	3.9142	3.5034	2.3304		2.2820	1.3454	4.8602	4.0392	3.3671	1.0737	3.3056	2.1617
C7	2.2656	3.5623	4.7391	4.9362	1.3454	2.2820		1.4580	5.3578	5.7687	2.1694	3.3284	1.0739	2.2508
C8	2.2656	3.5623	4.9362	4.7391	2.2820	1.3454	1.4580		5.7687	5.3578	3.3284	2.1694	2.2508	1.0739
H9	3.5155	2.3906	1.0683	2.2895	4.0392	4.8602	5.3578	5.7687		3.1355	3.7350	5.2587	6.1777	6.8249
H10	3.5155	2.3906	2.2895	1.0683	4.8602	4.0392	5.7687	5.3578	3.1355		5.2587	3.7350	6.8249	6.1777
H11	2.2502	2.8818	3.4849	4.2261	1.0737	3.3671	2.1694	3.3284	3.7350	5.2587		4.3703	2.6288	4.3173
H12	2.2502	2.8818	4.2261	3.4849	3.3671	1.0737	3.3284	2.1694	5.2587	3.7350	4.3703		4.3173	2.6288
H13	3.3111	4.5702	5.6623	5.9642	2.1617	3.3056	1.0739	2.2508	6.1777	6.8249	2.6288	4.3173		2.6838
H14	3.3111	4.5702	5.9642	5.6623	3.3056	2.1617	2.2508	1.0739	6.8249	6.1777	4.3173	2.6288	2.6838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.414	C1	C2	C4	152.414
C1	C5	C7	107.906	C1	C5	H11	124.971
C1	C6	C8	107.906	C1	C6	H12	124.971
C2	C1	C5	126.825	C2	C1	C6	126.825
C2	C3	C4	62.414	C2	C3	H9	148.776
C2	C4	C3	62.414	C2	C4	H10	148.776
C3	C2	C4	55.172	C3	C4	H10	148.810
C4	C3	H9	148.810	C5	C1	C6	106.350
C5	C7	C8	108.919	C5	C7	H13	126.280
C6	C8	C7	108.919	C6	C8	H14	126.280
C7	C5	H11	127.123	C7	C8	H14	124.801
C8	C6	H12	127.123	C8	C7	H13	124.801

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HF/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	-0.159
2	C	0.105
3	C	-0.160
4	C	-0.160
5	C	-0.180
6	C	-0.180
7	C	-0.238
8	C	-0.238
9	H	0.251
10	H	0.251
11	H	0.175
12	H	0.175
13	H	0.179
14	H	0.179

<r²>	266.646
(<r²>)^1/2	16.329

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HF/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)