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	hartrees
Energy at 0K	-307.401709
Energy at 298.15K
HF Energy	-306.311785
Nuclear repulsion energy	298.952103

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3369	3185	12.65
2	A₁	3297	3117	16.38
3	A₁	3273	3095	5.07
4	A₁	1835	1735	702.11
5	A₁	1602	1515	93.38
6	A₁	1538	1454	122.24
7	A₁	1444	1365	107.74
8	A₁	1235	1167	28.74
9	A₁	1107	1046	11.38
10	A₁	1035	979	15.24
11	A₁	973	920	6.07
12	A₁	894	845	64.24
13	A₂	856	809	0.00
14	A₂	848	802	0.00
15	A₂	689	652	0.00
16	A₂	546	516	0.00
17	A₂	211	199	0.00
18	B₁	871	823	0.28
19	B₁	716	677	154.14
20	B₁	638	603	18.96
21	B₁	209	197	9.64
22	B₁	228i	216i	1.02
23	B₂	3331	3149	4.55
24	B₂	3288	3109	27.95
25	B₂	3265	3087	0.60
26	B₂	1621	1532	1.98
27	B₂	1383	1308	0.38
28	B₂	1260	1191	1.93
29	B₂	1149	1087	13.05
30	B₂	1124	1063	6.60
31	B₂	972	919	5.82
32	B₂	841	795	1.96
33	B₂	498	471	14.91
34	B₂	498	471	1.12
35	B₂	491	464	1.34
36	B₂	148	140	1.46

Atom	y (Å)	z (Å)
C1	0.000	-0.043
C2	0.000	1.309
C3	0.666	2.579
C4	-0.666	2.579
C5	1.174	-0.915
C6	-1.174	-0.915
C7	0.732	-2.208
C8	-0.732	-2.208
H9	1.584	3.140
H10	-1.584	3.140
H11	2.200	-0.574
H12	-2.200	-0.574
H13	1.351	-3.095
H14	-1.351	-3.095

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3520	2.7055	2.7055	1.4629	1.4629	2.2855	2.2855	3.5556	3.5556	2.2630	2.2630	3.3370	3.3370
C2	1.3520		1.4342	1.4342	2.5152	2.5152	3.5925	3.5925	2.4213	2.4213	2.8956	2.8956	4.6059	4.6059
C3	2.7055	1.4342		1.3315	3.5313	3.9494	4.7879	4.9873	1.0760	2.3186	3.5065	4.2607	5.7148	6.0214
C4	2.7055	1.4342	1.3315		3.9494	3.5313	4.9873	4.7879	2.3186	1.0760	4.2607	3.5065	6.0214	5.7148
C5	1.4629	2.5152	3.5313	3.9494		2.3488	1.3665	2.3035	4.0761	4.9047	1.0808	3.3915	2.1863	3.3356
C6	1.4629	2.5152	3.9494	3.5313	2.3488		2.3035	1.3665	4.9047	4.0761	3.3915	1.0808	3.3356	2.1863
C7	2.2855	3.5925	4.7879	4.9873	1.3665	2.3035		1.4640	5.4159	5.8283	2.1968	3.3567	1.0809	2.2637
C8	2.2855	3.5925	4.9873	4.7879	2.3035	1.3665	1.4640		5.8283	5.4159	3.3567	2.1968	2.2637	1.0809
H9	3.5556	2.4213	1.0760	2.3186	4.0761	4.9047	5.4159	5.8283		3.1679	3.7648	5.3021	6.2390	6.8909
H10	3.5556	2.4213	2.3186	1.0760	4.9047	4.0761	5.8283	5.4159	3.1679		5.3021	3.7648	6.8909	6.2390
H11	2.2630	2.8956	3.5065	4.2607	1.0808	3.3915	2.1968	3.3567	3.7648	5.3021		4.3998	2.6596	4.3545
H12	2.2630	2.8956	4.2607	3.5065	3.3915	1.0808	3.3567	2.1968	5.3021	3.7648	4.3998		4.3545	2.6596
H13	3.3370	4.6059	5.7148	6.0214	2.1863	3.3356	1.0809	2.2637	6.2390	6.8909	2.6596	4.3545		2.7019
H14	3.3370	4.6059	6.0214	5.7148	3.3356	2.1863	2.2637	1.0809	6.8909	6.2390	4.3545	2.6596	2.7019

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.342	C1	C2	C4	152.342
C1	C5	C7	107.710	C1	C5	H11	124.988
C1	C6	C8	107.710	C1	C6	H12	124.988
C2	C1	C5	126.599	C2	C1	C6	126.599
C2	C3	C4	62.342	C2	C3	H9	149.082
C2	C4	C3	62.342	C2	C4	H10	149.082
C3	C2	C4	55.316	C3	C4	H10	148.577
C4	C3	H9	148.577	C5	C1	C6	106.802
C5	C7	C8	108.889	C5	C7	H13	126.179
C6	C8	C7	108.889	C6	C8	H14	126.179
C7	C5	H11	127.302	C7	C8	H14	124.932
C8	C6	H12	127.302	C8	C7	H13	124.932

All results from a given calculation for C₈H₆ (Calicene)

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

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/6-31+G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)