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	hartrees
Energy at 0K	-308.002254
Energy at 298.15K	-308.007028
HF Energy	-308.002254
Nuclear repulsion energy	300.672551

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3176	8.00
2	A₁	3250	3115	15.24
3	A₁	3226	3092	11.88
4	A₁	1847	1771	559.04
5	A₁	1602	1536	122.76
6	A₁	1516	1453	93.78
7	A₁	1424	1365	106.80
8	A₁	1237	1185	23.45
9	A₁	1082	1037	13.31
10	A₁	1037	994	9.28
11	A₁	950	911	21.32
12	A₁	891	854	31.87
13	A₁	494	473	0.02
14	A₂	921	883	0.00
15	A₂	901	864	0.00
16	A₂	690	661	0.00
17	A₂	595	571	0.00
18	A₂	212	203	0.00
19	B₁	881	844	0.01
20	B₁	756	724	66.45
21	B₁	727	697	85.77
22	B₁	632	605	9.19
23	B₁	442	423	10.44
24	B₁	135	130	7.22
25	B₂	3272	3136	2.44
26	B₂	3242	3107	31.15
27	B₂	3215	3082	2.23
28	B₂	1604	1538	0.36
29	B₂	1360	1304	0.50
30	B₂	1238	1186	2.49
31	B₂	1126	1080	14.36
32	B₂	1101	1055	10.20
33	B₂	954	914	8.79
34	B₂	838	803	1.56
35	B₂	497	476	0.96
36	B₂	147	140	2.00

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.302
C3	0.661	2.562
C4	-0.661	2.562
C5	1.167	-0.908
C6	-1.167	-0.908
C7	0.725	-2.195
C8	-0.725	-2.195
H9	1.580	3.128
H10	-1.580	3.128
H11	2.194	-0.566
H12	-2.194	-0.566
H13	1.346	-3.083
H14	-1.346	-3.083

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3484	2.6904	2.6904	1.4505	1.4505	2.2677	2.2677	3.5460	3.5460	2.2551	2.2551	3.3216	3.3216
C2	1.3484		1.4225	1.4225	2.4993	2.4993	3.5715	3.5715	2.4148	2.4148	2.8820	2.8820	4.5870	4.5870
C3	2.6904	1.4225		1.3227	3.5062	3.9217	4.7570	4.9544	1.0794	2.3120	3.4832	4.2353	5.6858	5.9908
C4	2.6904	1.4225	1.3227		3.9217	3.5062	4.9544	4.7570	2.3120	1.0794	4.2353	3.4832	5.9908	5.6858
C5	1.4505	2.4993	3.5062	3.9217		2.3336	1.3609	2.2878	4.0573	4.8823	1.0829	3.3785	2.1822	3.3234
C6	1.4505	2.4993	3.9217	3.5062	2.3336		2.2878	1.3609	4.8823	4.0573	3.3785	1.0829	3.3234	2.1822
C7	2.2677	3.5715	4.7570	4.9544	1.3609	2.2878		1.4492	5.3915	5.8007	2.1939	3.3427	1.0838	2.2531
C8	2.2677	3.5715	4.9544	4.7570	2.2878	1.3609	1.4492		5.8007	5.3915	3.3427	2.1939	2.2531	1.0838
H9	3.5460	2.4148	1.0794	2.3120	4.0573	4.8823	5.3915	5.8007		3.1602	3.7451	5.2816	6.2154	6.8659
H10	3.5460	2.4148	2.3120	1.0794	4.8823	4.0573	5.8007	5.3915	3.1602		5.2816	3.7451	6.8659	6.2154
H11	2.2551	2.8820	3.4832	4.2353	1.0829	3.3785	2.1939	3.3427	3.7451	5.2816		4.3887	2.6557	4.3439
H12	2.2551	2.8820	4.2353	3.4832	3.3785	1.0829	3.3427	2.1939	5.2816	3.7451	4.3887		4.3439	2.6557
H13	3.3216	4.5870	5.6858	5.9908	2.1822	3.3234	1.0838	2.2531	6.2154	6.8659	2.6557	4.3439		2.6924
H14	3.3216	4.5870	5.9908	5.6858	3.3234	2.1822	2.2531	1.0838	6.8659	6.2154	4.3439	2.6557	2.6924

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.294	C1	C2	C4	152.294
C1	C5	C7	107.487	C1	C5	H11	125.152
C1	C6	C8	107.487	C1	C6	H12	125.152
C2	C1	C5	126.448	C2	C1	C6	126.448
C2	C3	C4	62.294	C2	C3	H9	149.370
C2	C4	C3	62.294	C2	C4	H10	149.370
C3	C2	C4	55.412	C3	C4	H10	148.336
C4	C3	H9	148.336	C5	C1	C6	107.104
C5	C7	C8	108.961	C5	C7	H13	126.042
C6	C8	C7	108.961	C6	C8	H14	126.042
C7	C5	H11	127.361	C7	C8	H14	124.997
C8	C6	H12	127.361	C8	C7	H13	124.997

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: PBE1PBE/6-311G*

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	-0.162
2	C	0.184
3	C	-0.160
4	C	-0.160
5	C	-0.229
6	C	-0.229
7	C	-0.224
8	C	-0.224
9	H	0.237
10	H	0.237
11	H	0.180
12	H	0.180
13	H	0.185
14	H	0.185

<r²>	268.276
(<r²>)^1/2	16.379

All results from a given calculation for C8H6 (Calicene)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)