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	hartrees
Energy at 0K	-307.385052
Energy at 298.15K	-307.389670
HF Energy	-306.300844
Nuclear repulsion energy	299.219992

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3373	3176	9.04
2	A₁	3302	3108	19.04
3	A₁	3277	3085	6.29
4	A₁	1855	1746	614.70
5	A₁	1617	1522	83.92
6	A₁	1560	1469	99.19
7	A₁	1454	1369	84.43
8	A₁	1241	1168	22.25
9	A₁	1114	1048	7.34
10	A₁	1038	977	16.21
11	A₁	979	921	3.60
12	A₁	897	844	59.29
13	A₁	492	463	1.46
14	A₂	876	825	0.00
15	A₂	862	811	0.00
16	A₂	700	659	0.00
17	A₂	558	525	0.00
18	A₂	220	207	0.00
19	B₁	884	832	0.17
20	B₁	736	693	93.53
21	B₁	660	621	30.23
22	B₁	571	538	4.49
23	B₁	389	366	7.27
24	B₁	119	112	4.41
25	B₂	3334	3139	3.09
26	B₂	3293	3100	31.78
27	B₂	3269	3077	1.07
28	B₂	1642	1546	0.22
29	B₂	1389	1308	0.20
30	B₂	1263	1189	1.15
31	B₂	1153	1085	14.31
32	B₂	1131	1065	4.20
33	B₂	971	914	4.31
34	B₂	841	791	1.84
35	B₂	501	472	1.28
36	B₂	148	139	1.32

Atom	y (Å)	z (Å)
C1	0.000	-0.043
C2	0.000	1.305
C3	0.665	2.578
C4	-0.665	2.578
C5	1.174	-0.916
C6	-1.174	-0.916
C7	0.732	-2.205
C8	-0.732	-2.205
H9	1.582	3.140
H10	-1.582	3.140
H11	2.198	-0.573
H12	-2.198	-0.573
H13	1.350	-3.092
H14	-1.350	-3.092

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3481	2.7039	2.7039	1.4631	1.4631	2.2823	2.2823	3.5542	3.5542	2.2613	2.2613	3.3339	3.3339
C2	1.3481		1.4359	1.4359	2.5125	2.5125	3.5853	3.5853	2.4224	2.4224	2.8914	2.8914	4.5992	4.5992
C3	2.7039	1.4359		1.3292	3.5310	3.9483	4.7829	4.9823	1.0757	2.3157	3.5044	4.2574	5.7107	6.0167
C4	2.7039	1.4359	1.3292		3.9483	3.5310	4.9823	4.7829	2.3157	1.0757	4.2574	3.5044	6.0167	5.7107
C5	1.4631	2.5125	3.5310	3.9483		2.3480	1.3620	2.3009	4.0763	4.9036	1.0803	3.3897	2.1825	3.3318
C6	1.4631	2.5125	3.9483	3.5310	2.3480		2.3009	1.3620	4.9036	4.0763	3.3897	1.0803	3.3318	2.1825
C7	2.2823	3.5853	4.7829	4.9823	1.3620	2.3009		1.4648	5.4114	5.8239	2.1933	3.3542	1.0806	2.2631
C8	2.2823	3.5853	4.9823	4.7829	2.3009	1.3620	1.4648		5.8239	5.4114	3.3542	2.1933	2.2631	1.0806
H9	3.5542	2.4224	1.0757	2.3157	4.0763	4.9036	5.4114	5.8239		3.1638	3.7636	5.2986	6.2356	6.8864
H10	3.5542	2.4224	2.3157	1.0757	4.9036	4.0763	5.8239	5.4114	3.1638		5.2986	3.7636	6.8864	6.2356
H11	2.2613	2.8914	3.5044	4.2574	1.0803	3.3897	2.1933	3.3542	3.7636	5.2986		4.3967	2.6576	4.3509
H12	2.2613	2.8914	4.2574	3.5044	3.3897	1.0803	3.3542	2.1933	5.2986	3.7636	4.3967		4.3509	2.6576
H13	3.3339	4.5992	5.7107	6.0167	2.1825	3.3318	1.0806	2.2631	6.2356	6.8864	2.6576	4.3509		2.6992
H14	3.3339	4.5992	6.0167	5.7107	3.3318	2.1825	2.2631	1.0806	6.8864	6.2356	4.3509	2.6576	2.6992

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.427	C1	C2	C4	152.427
C1	C5	C7	107.721	C1	C5	H11	124.842
C1	C6	C8	107.721	C1	C6	H12	124.842
C2	C1	C5	126.640	C2	C1	C6	126.640
C2	C3	C4	62.427	C2	C3	H9	149.057
C2	C4	C3	62.427	C2	C4	H10	149.057
C3	C2	C4	55.145	C3	C4	H10	148.515
C4	C3	H9	148.515	C5	C1	C6	106.719
C5	C7	C8	108.919	C5	C7	H13	126.251
C6	C8	C7	108.919	C6	C8	H14	126.251
C7	C5	H11	127.437	C7	C8	H14	124.830
C8	C6	H12	127.437	C8	C7	H13	124.830

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: QCISD/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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All results from a given calculation for C8H6 (Calicene)

using model chemistry: QCISD/6-31G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)