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	hartrees
Energy at 0K	-308.041609
Energy at 298.15K	-308.046436
HF Energy	-308.041609
Nuclear repulsion energy	300.749549

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	3181	13.16
2	A₁	3248	3120	10.57
3	A₁	3225	3097	8.71
4	A₁	1843	1770	554.21
5	A₁	1598	1535	122.35
6	A₁	1509	1449	93.79
7	A₁	1416	1360	104.07
8	A₁	1234	1186	22.82
9	A₁	1076	1033	12.79
10	A₁	1034	993	9.33
11	A₁	950	913	19.42
12	A₁	892	856	33.37
13	A₁	494	474	0.01
14	A₂	937	900	0.00
15	A₂	918	882	0.00
16	A₂	703	675	0.00
17	A₂	597	573	0.00
18	A₂	212	203	0.00
19	B₁	896	861	0.00
20	B₁	761	731	62.56
21	B₁	739	709	81.04
22	B₁	635	610	10.20
23	B₁	442	425	9.89
24	B₁	136	131	7.03
25	B₂	3271	3141	5.95
26	B₂	3241	3113	22.61
27	B₂	3214	3087	2.54
28	B₂	1596	1533	0.45
29	B₂	1354	1301	0.57
30	B₂	1232	1183	2.57
31	B₂	1126	1082	13.50
32	B₂	1096	1052	10.63
33	B₂	959	921	9.00
34	B₂	837	804	1.53
35	B₂	497	477	0.97
36	B₂	147	141	1.98

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.302
C3	0.661	2.561
C4	-0.661	2.561
C5	1.167	-0.907
C6	-1.167	-0.907
C7	0.725	-2.195
C8	-0.725	-2.195
H9	1.579	3.126
H10	-1.579	3.126
H11	2.193	-0.565
H12	-2.193	-0.565
H13	1.345	-3.082
H14	-1.345	-3.082

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3489	2.6898	2.6898	1.4503	1.4503	2.2671	2.2671	3.5440	3.5440	2.2536	2.2536	3.3200	3.3200
C2	1.3489		1.4215	1.4215	2.4991	2.4991	3.5714	3.5714	2.4125	2.4125	2.8807	2.8807	4.5859	4.5859
C3	2.6898	1.4215		1.3224	3.5050	3.9206	4.7559	4.9532	1.0782	2.3107	3.4813	4.2331	5.6838	5.9886
C4	2.6898	1.4215	1.3224		3.9206	3.5050	4.9532	4.7559	2.3107	1.0782	4.2331	3.4813	5.9886	5.6838
C5	1.4503	2.4991	3.5050	3.9206		2.3339	1.3610	2.2879	4.0548	4.8799	1.0817	3.3774	2.1815	3.3223
C6	1.4503	2.4991	3.9206	3.5050	2.3339		2.2879	1.3610	4.8799	4.0548	3.3774	1.0817	3.3223	2.1815
C7	2.2671	3.5714	4.7559	4.9532	1.3610	2.2879		1.4491	5.3891	5.7982	2.1935	3.3418	1.0826	2.2518
C8	2.2671	3.5714	4.9532	4.7559	2.2879	1.3610	1.4491		5.7982	5.3891	3.3418	2.1935	2.2518	1.0826
H9	3.5440	2.4125	1.0782	2.3107	4.0548	4.8799	5.3891	5.7982		3.1586	3.7422	5.2781	6.2124	6.8623
H10	3.5440	2.4125	2.3107	1.0782	4.8799	4.0548	5.7982	5.3891	3.1586		5.2781	3.7422	6.8623	6.2124
H11	2.2536	2.8807	3.4813	4.2331	1.0817	3.3774	2.1935	3.3418	3.7422	5.2781		4.3862	2.6555	4.3418
H12	2.2536	2.8807	4.2331	3.4813	3.3774	1.0817	3.3418	2.1935	5.2781	3.7422	4.3862		4.3418	2.6555
H13	3.3200	4.5859	5.6838	5.9886	2.1815	3.3223	1.0826	2.2518	6.2124	6.8623	2.6555	4.3418		2.6902
H14	3.3200	4.5859	5.9886	5.6838	3.3223	2.1815	2.2518	1.0826	6.8623	6.2124	4.3418	2.6555	2.6902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.281	C1	C2	C4	152.281
C1	C5	C7	107.455	C1	C5	H11	125.134
C1	C6	C8	107.455	C1	C6	H12	125.134
C2	C1	C5	126.423	C2	C1	C6	126.423
C2	C3	C4	62.281	C2	C3	H9	149.349
C2	C4	C3	62.281	C2	C4	H10	149.349
C3	C2	C4	55.439	C3	C4	H10	148.371
C4	C3	H9	148.371	C5	C1	C6	107.154
C5	C7	C8	108.968	C5	C7	H13	126.059
C6	C8	C7	108.968	C6	C8	H14	126.059
C7	C5	H11	127.411	C7	C8	H14	124.973
C8	C6	H12	127.411	C8	C7	H13	124.973

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HSEh1PBE/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	-0.187
2	C	0.170
3	C	-0.049
4	C	-0.049
5	C	-0.110
6	C	-0.110
7	C	-0.124
8	C	-0.124
9	H	0.129
10	H	0.129
11	H	0.077
12	H	0.077
13	H	0.085
14	H	0.085

<r²>	268.163
(<r²>)^1/2	16.376

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)