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	hartrees
Energy at 0K	-306.388624
Energy at 298.15K	-306.393270
HF Energy	-306.388624
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3283	3227	2.01
2	A₁	3218	3163	18.20
3	A₁	3190	3136	7.36
4	A₁	1778	1747	408.88
5	A₁	1531	1505	49.85
6	A₁	1449	1424	34.73
7	A₁	1366	1343	68.89
8	A₁	1185	1165	30.98
9	A₁	1086	1067	3.06
10	A₁	988	971	15.33
11	A₁	931	915	5.17
12	A₁	885	870	39.90
13	A₁	480	472	0.74
14	A₂	910	895	0.00
15	A₂	896	880	0.00
16	A₂	687	675	0.00
17	A₂	586	576	0.00
18	A₂	208	205	0.00
19	B₁	874	859	0.12
20	B₁	740	727	64.13
21	B₁	717	705	112.93
22	B₁	620	609	8.12
23	B₁	431	424	9.45
24	B₁	129	127	7.06
25	B₂	3239	3184	2.66
26	B₂	3207	3152	26.22
27	B₂	3180	3125	2.08
28	B₂	1531	1505	0.04
29	B₂	1310	1287	0.09
30	B₂	1178	1158	0.42
31	B₂	1099	1081	16.80
32	B₂	1073	1055	10.45
33	B₂	897	882	4.26
34	B₂	851	836	1.04
35	B₂	477	469	1.10
36	B₂	145	143	1.88

Atom	y (Å)	z (Å)
C1	0.000	-0.042
C2	0.000	1.306
C3	0.670	2.592
C4	-0.670	2.592
C5	1.184	-0.919
C6	-1.184	-0.919
C7	0.736	-2.219
C8	-0.736	-2.219
H9	1.587	3.157
H10	-1.587	3.157
H11	2.209	-0.568
H12	-2.209	-0.568
H13	1.353	-3.111
H14	-1.353	-3.111

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3472	2.7178	2.7178	1.4734	1.4734	2.2984	2.2984	3.5710	3.5710	2.2711	2.2711	3.3546	3.3546
C2	1.3472		1.4507	1.4507	2.5198	2.5198	3.6005	3.6005	2.4387	2.4387	2.8967	2.8967	4.6195	4.6195
C3	2.7178	1.4507		1.3398	3.5485	3.9704	4.8116	5.0125	1.0771	2.3265	3.5152	4.2751	5.7444	6.0517
C4	2.7178	1.4507	1.3398		3.9704	3.5485	5.0125	4.8116	2.3265	1.0771	4.2751	3.5152	6.0517	5.7444
C5	1.4734	2.5198	3.5485	3.9704		2.3679	1.3750	2.3191	4.0959	4.9287	1.0836	3.4113	2.1991	3.3532
C6	1.4734	2.5198	3.9704	3.5485	2.3679		2.3191	1.3750	4.9287	4.0959	3.4113	1.0836	3.3532	2.1991
C7	2.2984	3.6005	4.8116	5.0125	1.3750	2.3191		1.4728	5.4430	5.8567	2.2124	3.3767	1.0848	2.2721
C8	2.2984	3.6005	5.0125	4.8116	2.3191	1.3750	1.4728		5.8567	5.4430	3.3767	2.2124	2.2721	1.0848
H9	3.5710	2.4387	1.0771	2.3265	4.0959	4.9287	5.4430	5.8567		3.1739	3.7769	5.3187	6.2730	6.9238
H10	3.5710	2.4387	2.3265	1.0771	4.9287	4.0959	5.8567	5.4430	3.1739		5.3187	3.7769	6.9238	6.2730
H11	2.2711	2.8967	3.5152	4.2751	1.0836	3.4113	2.2124	3.3767	3.7769	5.3187		4.4185	2.6836	4.3771
H12	2.2711	2.8967	4.2751	3.5152	3.4113	1.0836	3.3767	2.2124	5.3187	3.7769	4.4185		4.3771	2.6836
H13	3.3546	4.6195	5.7444	6.0517	2.1991	3.3532	1.0848	2.2721	6.2730	6.9238	2.6836	4.3771		2.7062
H14	3.3546	4.6195	6.0517	5.7444	3.3532	2.1991	2.2721	1.0848	6.9238	6.2730	4.3771	2.6836	2.7062

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.622	C1	C2	C4	152.622
C1	C5	C7	108.371	C1	C5	H11	123.620
C1	C6	C8	108.371	C1	C6	H12	123.620
C2	C1	C5	126.890	C2	C1	C6	126.890
C2	C3	C4	62.622	C2	C3	H9	147.136
C2	C4	C3	62.622	C2	C4	H10	147.136
C3	C2	C4	54.756	C3	C4	H10	150.242
C4	C3	H9	150.242	C5	C1	C6	106.221
C5	C7	C8	108.519	C5	C7	H13	127.664
C6	C8	C7	108.519	C6	C8	H14	127.664
C7	C5	H11	128.008	C7	C8	H14	123.817
C8	C6	H12	128.008	C8	C7	H13	123.817

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B97D3/3-21G

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	-0.243
2	C	0.054
3	C	-0.070
4	C	-0.070
5	C	-0.183
6	C	-0.183
7	C	-0.208
8	C	-0.208
9	H	0.220
10	H	0.220
11	H	0.164
12	H	0.164
13	H	0.171
14	H	0.171

<r²>	273.504
(<r²>)^1/2	16.538

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B97D3/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)