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	hartrees
Energy at 0K	-306.487006
Energy at 298.15K	-306.491956
HF Energy	-306.487006
Nuclear repulsion energy	299.195393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3372	3196	11.95
2	A₁	3297	3125	11.12
3	A₁	3270	3099	2.00
4	A₁	1845	1748	547.35
5	A₁	1590	1507	66.47
6	A₁	1523	1443	94.24
7	A₁	1417	1343	86.70
8	A₁	1215	1152	30.11
9	A₁	1114	1056	4.75
10	A₁	1014	961	18.93
11	A₁	962	912	8.74
12	A₁	906	858	56.69
13	A₁	492	466	1.77
14	A₂	979	928	0.00
15	A₂	973	922	0.00
16	A₂	752	713	0.00
17	A₂	613	581	0.00
18	A₂	225	213	0.00
19	B₁	957	907	0.03
20	B₁	790	749	57.94
21	B₁	768	728	147.33
22	B₁	645	612	13.80
23	B₁	456	432	8.91
24	B₁	137	130	7.05
25	B₂	3329	3155	12.64
26	B₂	3286	3115	13.54
27	B₂	3260	3090	1.90
28	B₂	1616	1531	0.04
29	B₂	1357	1286	0.09
30	B₂	1231	1167	0.72
31	B₂	1135	1076	26.19
32	B₂	1127	1068	3.94
33	B₂	946	896	4.20
34	B₂	874	828	1.08
35	B₂	498	472	1.06
36	B₂	158	150	1.88

Atom	y (Å)	z (Å)
C1	0.000	-0.037
C2	0.000	1.296
C3	0.663	2.585
C4	-0.663	2.585
C5	1.173	-0.921
C6	-1.173	-0.921
C7	0.741	-2.202
C8	-0.741	-2.202
H9	1.593	3.118
H10	-1.593	3.118
H11	2.193	-0.566
H12	-2.193	-0.566
H13	1.342	-3.098
H14	-1.342	-3.098

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3333	2.7049	2.7049	1.4688	1.4688	2.2884	2.2884	3.5344	3.5344	2.2559	2.2559	3.3422	3.3422
C2	1.3333		1.4496	1.4496	2.5082	2.5082	3.5760	3.5760	2.4199	2.4199	2.8767	2.8767	4.5947	4.5947
C3	2.7049	1.4496		1.3266	3.5427	3.9577	4.7879	4.9891	1.0713	2.3180	3.5023	4.2526	5.7236	6.0267
C4	2.7049	1.4496	1.3266		3.9577	3.5427	4.9891	4.7879	2.3180	1.0713	4.2526	3.5023	6.0267	5.7236
C5	1.4688	2.5082	3.5427	3.9577		2.3467	1.3523	2.3040	4.0604	4.8951	1.0799	3.3852	2.1840	3.3270
C6	1.4688	2.5082	3.9577	3.5427	2.3467		2.3040	1.3523	4.8951	4.0604	3.3852	1.0799	3.3270	2.1840
C7	2.2884	3.5760	4.7879	4.9891	1.3523	2.3040		1.4828	5.3879	5.8097	2.1878	3.3601	1.0787	2.2680
C8	2.2884	3.5760	4.9891	4.7879	2.3040	1.3523	1.4828		5.8097	5.3879	3.3601	2.1878	2.2680	1.0787
H9	3.5344	2.4199	1.0713	2.3180	4.0604	4.8951	5.3879	5.8097		3.1853	3.7321	5.2821	6.2212	6.8741
H10	3.5344	2.4199	2.3180	1.0713	4.8951	4.0604	5.8097	5.3879	3.1853		5.2821	3.7321	6.8741	6.2212
H11	2.2559	2.8767	3.5023	4.2526	1.0799	3.3852	2.1878	3.3601	3.7321	5.2821		4.3863	2.6719	4.3489
H12	2.2559	2.8767	4.2526	3.5023	3.3852	1.0799	3.3601	2.1878	5.2821	3.7321	4.3863		4.3489	2.6719
H13	3.3422	4.5947	5.7236	6.0267	2.1840	3.3270	1.0787	2.2680	6.2212	6.8741	2.6719	4.3489		2.6842
H14	3.3422	4.5947	6.0267	5.7236	3.3270	2.1840	2.2680	1.0787	6.8741	6.2212	4.3489	2.6719	2.6842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.770	C1	C2	C4	152.770
C1	C5	C7	108.350	C1	C5	H11	123.815
C1	C6	C8	108.350	C1	C6	H12	123.815
C2	C1	C5	126.978	C2	C1	C6	126.978
C2	C3	C4	62.770	C2	C3	H9	147.063
C2	C4	C3	62.770	C2	C4	H10	147.063
C3	C2	C4	54.460	C3	C4	H10	150.167
C4	C3	H9	150.167	C5	C1	C6	106.045
C5	C7	C8	108.628	C5	C7	H13	127.534
C6	C8	C7	108.628	C6	C8	H14	127.534
C7	C5	H11	127.835	C7	C8	H14	123.838
C8	C6	H12	127.835	C8	C7	H13	123.838

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: wB97X-D/3-21G*

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	-0.262
2	C	0.058
3	C	-0.106
4	C	-0.106
5	C	-0.200
6	C	-0.200
7	C	-0.237
8	C	-0.237
9	H	0.255
10	H	0.255
11	H	0.193
12	H	0.193
13	H	0.198
14	H	0.198

<r²>	270.590
(<r²>)^1/2	16.450

All results from a given calculation for C8H6 (Calicene)

using model chemistry: wB97X-D/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)