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	hartrees
Energy at 0K	-308.136479
Energy at 298.15K	-308.128900
HF Energy	-308.337309
Nuclear repulsion energy	300.153577

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3305	3189	9.43
2	A₁	3235	3122	11.58
3	A₁	3212	3099	9.39
4	A₁	1820	1756	511.06
5	A₁	1588	1533	118.75
6	A₁	1495	1442	72.90
7	A₁	1405	1356	99.21
8	A₁	1220	1178	23.09
9	A₁	1084	1046	8.88
10	A₁	1023	987	10.84
11	A₁	956	922	6.35
12	A₁	887	856	42.84
13	A₁	488	471	0.10
14	A₂	932	900	0.00
15	A₂	897	866	0.00
16	A₂	702	678	0.00
17	A₂	591	571	0.00
18	A₂	212	205	0.00
19	B₁	878	847	0.00
20	B₁	773	746	43.84
21	B₁	743	717	56.64
22	B₁	641	618	3.23
23	B₁	445	429	6.56
24	B₁	139	134	4.81
25	B₂	3263	3149	3.79
26	B₂	3228	3115	26.88
27	B₂	3201	3089	2.52
28	B₂	1584	1528	0.31
29	B₂	1336	1289	0.18
30	B₂	1222	1179	1.21
31	B₂	1113	1074	18.78
32	B₂	1102	1063	4.11
33	B₂	940	907	5.80
34	B₂	831	802	1.60
35	B₂	500	482	0.81
36	B₂	149	144	1.62

Atom	y (Å)	z (Å)
C1	0.000	-0.043
C2	0.000	1.304
C3	0.661	2.567
C4	-0.661	2.567
C5	1.170	-0.911
C6	-1.170	-0.911
C7	0.727	-2.199
C8	-0.727	-2.199
H9	1.579	3.132
H10	-1.579	3.132
H11	2.194	-0.565
H12	-2.194	-0.565
H13	1.346	-3.088
H14	-1.346	-3.088

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3478	2.6930	2.6930	1.4566	1.4566	2.2754	2.2754	3.5460	3.5460	2.2557	2.2557	3.3286	3.3286
C2	1.3478		1.4255	1.4255	2.5054	2.5054	3.5785	3.5785	2.4149	2.4149	2.8830	2.8830	4.5938	4.5938
C3	2.6930	1.4255		1.3226	3.5152	3.9308	4.7671	4.9648	1.0772	2.3100	3.4876	4.2389	5.6963	6.0006
C4	2.6930	1.4255	1.3226		3.9308	3.5152	4.9648	4.7671	2.3100	1.0772	4.2389	3.4876	6.0006	5.6963
C5	1.4566	2.5054	3.5152	3.9308		2.3398	1.3622	2.2934	4.0636	4.8887	1.0813	3.3821	2.1839	3.3266
C6	1.4566	2.5054	3.9308	3.5152	2.3398		2.2934	1.3622	4.8887	4.0636	3.3821	1.0813	3.3266	2.1839
C7	2.2754	3.5785	4.7671	4.9648	1.3622	2.2934		1.4548	5.3989	5.8087	2.1960	3.3477	1.0824	2.2553
C8	2.2754	3.5785	4.9648	4.7671	2.2934	1.3622	1.4548		5.8087	5.3989	3.3477	2.1960	2.2553	1.0824
H9	3.5460	2.4149	1.0772	2.3100	4.0636	4.8887	5.3989	5.8087		3.1571	3.7482	5.2826	6.2242	6.8729
H10	3.5460	2.4149	2.3100	1.0772	4.8887	4.0636	5.8087	5.3989	3.1571		5.2826	3.7482	6.8729	6.2242
H11	2.2557	2.8830	3.4876	4.2389	1.0813	3.3821	2.1960	3.3477	3.7482	5.2826		4.3889	2.6616	4.3468
H12	2.2557	2.8830	4.2389	3.4876	3.3821	1.0813	3.3477	2.1960	5.2826	3.7482	4.3889		4.3468	2.6616
H13	3.3286	4.5938	5.6963	6.0006	2.1839	3.3266	1.0824	2.2553	6.2242	6.8729	2.6616	4.3468		2.6911
H14	3.3286	4.5938	6.0006	5.6963	3.3266	2.1839	2.2553	1.0824	6.8729	6.2242	4.3468	2.6616	2.6911

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.602	C1	C2	C4	152.602
C1	C5	C7	108.438	C1	C5	H11	123.681
C1	C6	C8	108.438	C1	C6	H12	123.681
C2	C1	C5	126.993	C2	C1	C6	126.993
C2	C3	C4	62.602	C2	C3	H9	147.133
C2	C4	C3	62.602	C2	C4	H10	147.133
C3	C2	C4	54.797	C3	C4	H10	150.265
C4	C3	H9	150.265	C5	C1	C6	106.014
C5	C7	C8	108.555	C5	C7	H13	127.557
C6	C8	C7	108.555	C6	C8	H14	127.557
C7	C5	H11	127.880	C7	C8	H14	123.889
C8	C6	H12	127.880	C8	C7	H13	123.889

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: G4

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	0.053
2	C	0.335
3	C	-0.168
4	C	-0.168
5	C	-0.228
6	C	-0.228
7	C	-0.125
8	C	-0.125
9	H	0.176
10	H	0.176
11	H	0.072
12	H	0.072
13	H	0.079
14	H	0.079

<r²>	268.988
(<r²>)^1/2	16.401

All results from a given calculation for C8H6 (Calicene)

using model chemistry: G4

States and conformations

All results from a given calculation for C₈H₆ (Calicene)