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	hartrees
Energy at 0K	-306.161725
Energy at 298.15K	-306.167112
HF Energy	-306.161725
Nuclear repulsion energy	300.864499

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3545	3201	13.50
2	A₁	3426	3094	31.10
3	A₁	3394	3064	3.83
4	A₁	1935	1747	802.25
5	A₁	1686	1522	124.57
6	A₁	1636	1477	246.24
7	A₁	1537	1387	179.47
8	A₁	1308	1181	32.33
9	A₁	1194	1078	18.33
10	A₁	1091	985	19.13
11	A₁	1042	941	3.06
12	A₁	961	867	99.86
13	A₁	524	473	1.31
14	A₂	1089	984	0.00
15	A₂	1038	937	0.00
16	A₂	851	768	0.00
17	A₂	659	595	0.00
18	A₂	235	212	0.00
19	B₁	1066	962	0.22
20	B₁	871	786	108.05
21	B₁	817	737	128.32
22	B₁	696	628	12.67
23	B₁	477	431	7.12
24	B₁	154	139	6.68
25	B₂	3500	3161	13.26
26	B₂	3412	3081	42.65
27	B₂	3386	3057	0.18
28	B₂	1742	1573	0.00
29	B₂	1478	1335	0.24
30	B₂	1350	1219	2.92
31	B₂	1249	1128	22.22
32	B₂	1217	1099	7.41
33	B₂	1057	954	3.11
34	B₂	927	837	2.19
35	B₂	542	489	0.76
36	B₂	167	151	1.86

Atom	y (Å)	z (Å)
C1	0.000	-0.039
C2	0.000	1.299
C3	0.660	2.568
C4	-0.660	2.568
C5	1.167	-0.915
C6	-1.167	-0.915
C7	0.729	-2.194
C8	-0.729	-2.194
H9	1.566	3.121
H10	-1.566	3.121
H11	2.184	-0.580
H12	-2.184	-0.580
H13	1.340	-3.073
H14	-1.340	-3.073

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3386	2.6896	2.6896	1.4590	1.4590	2.2746	2.2746	3.5274	3.5274	2.2498	2.2498	3.3165	3.3165
C2	1.3386		1.4301	1.4301	2.5031	2.5031	3.5684	3.5684	2.4027	2.4027	2.8813	2.8813	4.5731	4.5731
C3	2.6896	1.4301		1.3200	3.5200	3.9333	4.7623	4.9603	1.0618	2.2940	3.4977	4.2425	5.6819	5.9851
C4	2.6896	1.4301	1.3200		3.9333	3.5200	4.9603	4.7623	2.2940	1.0618	4.2425	3.4977	5.9851	5.6819
C5	1.4590	2.5031	3.5200	3.9333		2.3335	1.3512	2.2869	4.0564	4.8748	1.0707	3.3672	2.1647	3.3075
C6	1.4590	2.5031	3.9333	3.5200	2.3335		2.2869	1.3512	4.8748	4.0564	3.3672	1.0707	3.3075	2.1647
C7	2.2746	3.5684	4.7623	4.9603	1.3512	2.2869		1.4589	5.3805	5.7897	2.1721	3.3301	1.0705	2.2485
C8	2.2746	3.5684	4.9603	4.7623	2.2869	1.3512	1.4589		5.7897	5.3805	3.3301	2.1721	2.2485	1.0705
H9	3.5274	2.4027	1.0618	2.2940	4.0564	4.8748	5.3805	5.7897		3.1325	3.7528	5.2693	6.1985	6.8423
H10	3.5274	2.4027	2.2940	1.0618	4.8748	4.0564	5.7897	5.3805	3.1325		5.2693	3.7528	6.8423	6.1985
H11	2.2498	2.8813	3.4977	4.2425	1.0707	3.3672	2.1721	3.3301	3.7528	5.2693		4.3675	2.6317	4.3163
H12	2.2498	2.8813	4.2425	3.4977	3.3672	1.0707	3.3301	2.1721	5.2693	3.7528	4.3675		4.3163	2.6317
H13	3.3165	4.5731	5.6819	5.9851	2.1647	3.3075	1.0705	2.2485	6.1985	6.8423	2.6317	4.3163		2.6800
H14	3.3165	4.5731	5.9851	5.6819	3.3075	2.1647	2.2485	1.0705	6.8423	6.1985	4.3163	2.6317	2.6800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.516	C1	C2	C4	152.516
C1	C5	C7	108.015	C1	C5	H11	124.871
C1	C6	C8	108.015	C1	C6	H12	124.871
C2	C1	C5	126.899	C2	C1	C6	126.899
C2	C3	C4	62.516	C2	C3	H9	148.890
C2	C4	C3	62.516	C2	C4	H10	148.890
C3	C2	C4	54.967	C3	C4	H10	148.594
C4	C3	H9	148.594	C5	C1	C6	106.202
C5	C7	C8	108.884	C5	C7	H13	126.343
C6	C8	C7	108.884	C6	C8	H14	126.343
C7	C5	H11	127.114	C7	C8	H14	124.773
C8	C6	H12	127.114	C8	C7	H13	124.773

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	-0.180
2	C	-0.174
3	C	-0.095
4	C	-0.095
5	C	-0.119
6	C	-0.119
7	C	-0.250
8	C	-0.250
9	H	0.272
10	H	0.272
11	H	0.186
12	H	0.186
13	H	0.183
14	H	0.183

<r²>	268.834
(<r²>)^1/2	16.396

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)