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	hartrees
Energy at 0K	-307.184079
Energy at 298.15K	-307.189081
HF Energy	-306.345253
Nuclear repulsion energy	301.400056

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3433	3190	14.95
2	A₁	3351	3114	18.90
3	A₁	3326	3090	6.34
4	A₁	1902	1767	766.76
5	A₁	1658	1540	160.35
6	A₁	1586	1473	200.99
7	A₁	1486	1380	175.50
8	A₁	1280	1189	25.43
9	A₁	1134	1054	18.29
10	A₁	1063	988	20.73
11	A₁	1001	930	10.74
12	A₁	925	859	71.93
13	A₁	510	473	0.44
14	A₂	967	898	0.00
15	A₂	929	863	0.00
16	A₂	741	689	0.00
17	A₂	607	564	0.00
18	A₂	227	211	0.00
19	B₁	940	873	0.00
20	B₁	782	727	144.48
21	B₁	749	696	24.38
22	B₁	628	584	10.43
23	B₁	455	423	10.55
24	B₁	130	120	7.16
25	B₂	3390	3150	5.90
26	B₂	3342	3105	33.15
27	B₂	3316	3081	0.87
28	B₂	1689	1569	0.10
29	B₂	1428	1327	0.43
30	B₂	1299	1207	2.48
31	B₂	1200	1115	15.07
32	B₂	1157	1075	8.75
33	B₂	1025	952	7.01
34	B₂	872	810	1.94
35	B₂	521	484	1.03
36	B₂	154	144	1.96

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.300
C3	0.658	2.557
C4	-0.658	2.557
C5	1.166	-0.910
C6	-1.166	-0.910
C7	0.728	-2.188
C8	-0.728	-2.188
H9	1.573	3.114
H10	-1.573	3.114
H11	2.188	-0.572
H12	-2.188	-0.572
H13	1.345	-3.071
H14	-1.345	-3.071

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3413	2.6805	2.6805	1.4535	1.4535	2.2665	2.2665	3.5258	3.5258	2.2515	2.2515	3.3143	3.3143
C2	1.3413		1.4191	1.4191	2.4979	2.4979	3.5628	3.5628	2.4012	2.4012	2.8792	2.8792	4.5726	4.5726
C3	2.6805	1.4191		1.3161	3.5033	3.9170	4.7453	4.9432	1.0713	2.2998	3.4826	4.2295	5.6694	5.9735
C4	2.6805	1.4191	1.3161		3.9170	3.5033	4.9432	4.7453	2.2998	1.0713	4.2295	3.4826	5.9735	5.6694
C5	1.4535	2.4979	3.5033	3.9170		2.3321	1.3514	2.2853	4.0436	4.8671	1.0766	3.3713	2.1688	3.3130
C6	1.4535	2.4979	3.9170	3.5033	2.3321		2.2853	1.3514	4.8671	4.0436	3.3713	1.0766	3.3130	2.1688
C7	2.2665	3.5628	4.7453	4.9432	1.3514	2.2853		1.4563	5.3685	5.7796	2.1782	3.3344	1.0769	2.2531
C8	2.2665	3.5628	4.9432	4.7453	2.2853	1.3514	1.4563		5.7796	5.3685	3.3344	2.1782	2.2531	1.0769
H9	3.5258	2.4012	1.0713	2.2998	4.0436	4.8671	5.3685	5.7796		3.1466	3.7362	5.2660	6.1887	6.8383
H10	3.5258	2.4012	2.2998	1.0713	4.8671	4.0436	5.7796	5.3685	3.1466		5.2660	3.7362	6.8383	6.1887
H11	2.2515	2.8792	3.4826	4.2295	1.0766	3.3713	2.1782	3.3344	3.7362	5.2660		4.3765	2.6377	4.3276
H12	2.2515	2.8792	4.2295	3.4826	3.3713	1.0766	3.3344	2.1782	5.2660	3.7362	4.3765		4.3276	2.6377
H13	3.3143	4.5726	5.6694	5.9735	2.1688	3.3130	1.0769	2.2531	6.1887	6.8383	2.6377	4.3276		2.6895
H14	3.3143	4.5726	5.9735	5.6694	3.3130	2.1688	2.2531	1.0769	6.8383	6.1887	4.3276	2.6377	2.6895

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.372	C1	C2	C4	152.372
C1	C5	C7	107.751	C1	C5	H11	125.054
C1	C6	C8	107.751	C1	C6	H12	125.054
C2	C1	C5	126.658	C2	C1	C6	126.658
C2	C3	C4	62.372	C2	C3	H9	148.941
C2	C4	C3	62.372	C2	C4	H10	148.941
C3	C2	C4	55.256	C3	C4	H10	148.687
C4	C3	H9	148.687	C5	C1	C6	106.685
C5	C7	C8	108.906	C5	C7	H13	126.163
C6	C8	C7	108.906	C6	C8	H14	126.163
C7	C5	H11	127.195	C7	C8	H14	124.931
C8	C6	H12	127.195	C8	C7	H13	124.931

All results from a given calculation for C₈H₆ (Calicene)

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

using model chemistry: CID/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)