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	hartrees
Energy at 0K	-306.521542
Energy at 298.15K	-306.526467
HF Energy	-306.521542
Nuclear repulsion energy	299.231604

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3374	3221	8.79
2	A₁	3297	3147	12.40
3	A₁	3269	3120	2.65
4	A₁	1838	1755	489.78
5	A₁	1584	1512	66.87
6	A₁	1508	1440	69.57
7	A₁	1413	1349	83.93
8	A₁	1219	1164	29.65
9	A₁	1115	1065	5.05
10	A₁	1020	973	16.35
11	A₁	963	920	6.71
12	A₁	906	865	49.16
13	A₁	493	470	0.94
14	A₂	960	917	0.00
15	A₂	958	914	0.00
16	A₂	740	707	0.00
17	A₂	609	581	0.00
18	A₂	219	209	0.00
19	B₁	936	894	0.00
20	B₁	782	746	59.87
21	B₁	762	728	141.25
22	B₁	646	617	10.90
23	B₁	456	436	9.21
24	B₁	137	131	7.40
25	B₂	3330	3179	10.07
26	B₂	3286	3136	14.79
27	B₂	3259	3111	1.74
28	B₂	1596	1524	0.00
29	B₂	1352	1291	0.08
30	B₂	1229	1173	0.74
31	B₂	1133	1081	22.76
32	B₂	1122	1071	6.30
33	B₂	949	906	4.41
34	B₂	869	830	1.14
35	B₂	495	472	1.07
36	B₂	152	145	1.98

Atom	y (Å)	z (Å)
C1	0.000	-0.041
C2	0.000	1.298
C3	0.665	2.578
C4	-0.665	2.578
C5	1.176	-0.915
C6	-1.176	-0.915
C7	0.732	-2.204
C8	-0.732	-2.204
H9	1.578	3.139
H10	-1.578	3.139
H11	2.198	-0.570
H12	-2.198	-0.570
H13	1.346	-3.092
H14	-1.346	-3.092

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3392	2.7021	2.7021	1.4647	1.4647	2.2835	2.2835	3.5501	3.5501	2.2603	2.2603	3.3347	3.3347
C2	1.3392		1.4423	1.4423	2.5058	2.5058	3.5778	3.5778	2.4246	2.4246	2.8840	2.8840	4.5919	4.5919
C3	2.7021	1.4423		1.3307	3.5297	3.9481	4.7823	4.9818	1.0713	2.3123	3.5005	4.2546	5.7106	6.0161
C4	2.7021	1.4423	1.3307		3.9481	3.5297	4.9818	4.7823	2.3123	1.0713	4.2546	3.5005	6.0161	5.7106
C5	1.4647	2.5058	3.5297	3.9481		2.3511	1.3633	2.3024	4.0740	4.9006	1.0789	3.3909	2.1839	3.3314
C6	1.4647	2.5058	3.9481	3.5297	2.3511		2.3024	1.3633	4.9006	4.0740	3.3909	1.0789	3.3314	2.1839
C7	2.2835	3.5778	4.7823	4.9818	1.3633	2.3024		1.4642	5.4097	5.8211	2.1954	3.3549	1.0796	2.2598
C8	2.2835	3.5778	4.9818	4.7823	2.3024	1.3633	1.4642		5.8211	5.4097	3.3549	2.1954	2.2598	1.0796
H9	3.5501	2.4246	1.0713	2.3123	4.0740	4.9006	5.4097	5.8211		3.1555	3.7601	5.2922	6.2356	6.8831
H10	3.5501	2.4246	2.3123	1.0713	4.9006	4.0740	5.8211	5.4097	3.1555		5.2922	3.7601	6.8831	6.2356
H11	2.2603	2.8840	3.5005	4.2546	1.0789	3.3909	2.1954	3.3549	3.7601	5.2922		4.3954	2.6626	4.3498
H12	2.2603	2.8840	4.2546	3.5005	3.3909	1.0789	3.3549	2.1954	5.2922	3.7601	4.3954		4.3498	2.6626
H13	3.3347	4.5919	5.7106	6.0161	2.1839	3.3314	1.0796	2.2598	6.2356	6.8831	2.6626	4.3498		2.6918
H14	3.3347	4.5919	6.0161	5.7106	3.3314	2.1839	2.2598	1.0796	6.8831	6.2356	4.3498	2.6626	2.6918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.529	C1	C2	C4	152.529
C1	C5	C7	107.640	C1	C5	H11	124.705
C1	C6	C8	107.640	C1	C6	H12	124.705
C2	C1	C5	126.623	C2	C1	C6	126.623
C2	C3	C4	62.529	C2	C3	H9	149.075
C2	C4	C3	62.529	C2	C4	H10	149.075
C3	C2	C4	54.942	C3	C4	H10	148.396
C4	C3	H9	148.396	C5	C1	C6	106.755
C5	C7	C8	108.983	C5	C7	H13	126.369
C6	C8	C7	108.983	C6	C8	H14	126.369
C7	C5	H11	127.656	C7	C8	H14	124.648
C8	C6	H12	127.656	C8	C7	H13	124.648

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: mPW1PW91/3-21G

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	-0.279
2	C	0.051
3	C	-0.092
4	C	-0.092
5	C	-0.197
6	C	-0.197
7	C	-0.239
8	C	-0.239
9	H	0.250
10	H	0.250
11	H	0.193
12	H	0.193
13	H	0.199
14	H	0.199

<r²>	270.484
(<r²>)^1/2	16.446

All results from a given calculation for C8H6 (Calicene)

using model chemistry: mPW1PW91/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)