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	hartrees
Energy at 0K	-307.363032
Energy at 298.15K	-307.367664
HF Energy	-306.289775
Nuclear repulsion energy	299.851635

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3371	3163	11.66
2	A₁	3291	3088	16.13
3	A₁	3268	3066	4.57
4	A₁	1888	1771	628.37
5	A₁	1642	1541	103.58
6	A₁	1572	1475	101.71
7	A₁	1459	1369	93.23
8	A₁	1252	1175	29.07
9	A₁	1121	1052	6.78
10	A₁	1046	981	17.05
11	A₁	980	920	8.59
12	A₁	905	849	57.83
13	A₁	499	468	1.36
14	A₂	887	832	0.00
15	A₂	843	791	0.00
16	A₂	690	647	0.00
17	A₂	564	529	0.00
18	A₂	222	209	0.00
19	B₁	872	818	0.47
20	B₁	731	686	114.98
21	B₁	665	624	26.98
22	B₁	581	545	3.93
23	B₁	402	377	9.54
24	B₁	119	112	4.73
25	B₂	3331	3126	5.04
26	B₂	3283	3080	25.53
27	B₂	3259	3058	0.95
28	B₂	1657	1555	0.26
29	B₂	1397	1310	0.03
30	B₂	1272	1194	1.14
31	B₂	1163	1092	13.55
32	B₂	1137	1067	6.33
33	B₂	985	924	6.79
34	B₂	849	797	1.79
35	B₂	507	476	1.42
36	B₂	149	140	1.45

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.302
C3	0.662	2.570
C4	-0.662	2.570
C5	1.172	-0.913
C6	-1.172	-0.913
C7	0.731	-2.198
C8	-0.731	-2.198
H9	1.583	3.132
H10	-1.583	3.132
H11	2.200	-0.569
H12	-2.200	-0.569
H13	1.349	-3.089
H14	-1.349	-3.089

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3438	2.6946	2.6946	1.4606	1.4606	2.2766	2.2766	3.5468	3.5468	2.2617	2.2617	3.3319	3.3319
C2	1.3438		1.4306	1.4306	2.5060	2.5060	3.5754	3.5754	2.4199	2.4199	2.8872	2.8872	4.5930	4.5930
C3	2.6946	1.4306		1.3243	3.5202	3.9366	4.7686	4.9674	1.0790	2.3148	3.4947	4.2472	5.7002	6.0054
C4	2.6946	1.4306	1.3243		3.9366	3.5202	4.9674	4.7686	2.3148	1.0790	4.2472	3.4947	6.0054	5.7002
C5	1.4606	2.5060	3.5202	3.9366		2.3449	1.3589	2.2964	4.0656	4.8944	1.0835	3.3897	2.1829	3.3300
C6	1.4606	2.5060	3.9366	3.5202	2.3449		2.2964	1.3589	4.8944	4.0656	3.3897	1.0835	3.3300	2.1829
C7	2.2766	3.5754	4.7686	4.9674	1.3589	2.2964		1.4614	5.3977	5.8106	2.1941	3.3531	1.0840	2.2619
C8	2.2766	3.5754	4.9674	4.7686	2.2964	1.3589	1.4614		5.8106	5.3977	3.3531	2.1941	2.2619	1.0840
H9	3.5468	2.4199	1.0790	2.3148	4.0656	4.8944	5.3977	5.8106		3.1668	3.7510	5.2917	6.2250	6.8769
H10	3.5468	2.4199	2.3148	1.0790	4.8944	4.0656	5.8106	5.3977	3.1668		5.2917	3.7510	6.8769	6.2250
H11	2.2617	2.8872	3.4947	4.2472	1.0835	3.3897	2.1941	3.3531	3.7510	5.2917		4.3993	2.6603	4.3523
H12	2.2617	2.8872	4.2472	3.4947	3.3897	1.0835	3.3531	2.1941	5.2917	3.7510	4.3993		4.3523	2.6603
H13	3.3319	4.5930	5.7002	6.0054	2.1829	3.3300	1.0840	2.2619	6.2250	6.8769	2.6603	4.3523		2.6970
H14	3.3319	4.5930	6.0054	5.7002	3.3300	2.1829	2.2619	1.0840	6.8769	6.2250	4.3523	2.6603	2.6970

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.429	C1	C2	C4	152.429
C1	C5	C7	107.640	C1	C5	H11	124.838
C1	C6	C8	107.640	C1	C6	H12	124.838
C2	C1	C5	126.610	C2	C1	C6	126.610
C2	C3	C4	62.429	C2	C3	H9	148.947
C2	C4	C3	62.429	C2	C4	H10	148.947
C3	C2	C4	55.143	C3	C4	H10	148.624
C4	C3	H9	148.624	C5	C1	C6	106.781
C5	C7	C8	108.970	C5	C7	H13	126.282
C6	C8	C7	108.970	C6	C8	H14	126.282
C7	C5	H11	127.522	C7	C8	H14	124.748
C8	C6	H12	127.522	C8	C7	H13	124.748

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP3=FULL/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: MP3=FULL/6-31G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)