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	hartrees
Energy at 0K	-304.430785
Energy at 298.15K	-304.435196
HF Energy	-304.430785
Nuclear repulsion energy	296.434452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3559	3149	70.44
2	A₁	3531	3125	0.20
3	A₁	3499	3096	20.25
4	A₁	1993	1764	361.28
5	A₁	1693	1498	150.40
6	A₁	1636	1448	155.89
7	A₁	1519	1344	80.76
8	A₁	1303	1153	0.09
9	A₁	1155	1022	7.78
10	A₁	1086	961	18.96
11	A₁	1009	893	0.73
12	A₁	928	821	48.55
13	A₁	510	451	0.31
14	A₂	981	868	0.00
15	A₂	948	839	0.00
16	A₂	780	691	0.00
17	A₂	611	541	0.00
18	A₂	227	201	0.00
19	B₁	975	863	0.01
20	B₁	806	713	27.46
21	B₁	741	656	43.29
22	B₁	642	568	2.12
23	B₁	427	378	1.31
24	B₁	137	121	3.45
25	B₂	3521	3116	4.89
26	B₂	3494	3092	79.60
27	B₂	3487	3086	2.52
28	B₂	1741	1541	0.26
29	B₂	1432	1268	0.32
30	B₂	1300	1150	0.34
31	B₂	1208	1069	25.66
32	B₂	1172	1037	1.55
33	B₂	988	875	1.10
34	B₂	870	770	1.43
35	B₂	519	460	0.15
36	B₂	151	134	1.30

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.310
C3	0.671	2.608
C4	-0.671	2.608
C5	1.183	-0.933
C6	-1.183	-0.933
C7	0.737	-2.221
C8	-0.737	-2.221
H9	1.600	3.188
H10	-1.600	3.188
H11	2.219	-0.583
H12	-2.219	-0.583
H13	1.355	-3.125
H14	-1.355	-3.125

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3549	2.7363	2.7363	1.4794	1.4794	2.2978	2.2978	3.6072	3.6072	2.2833	2.2833	3.3648	3.3648
C2	1.3549		1.4610	1.4610	2.5359	2.5359	3.6074	3.6074	2.4672	2.4672	2.9167	2.9167	4.6372	4.6372
C3	2.7363	1.4610		1.3419	3.5776	3.9969	4.8297	5.0302	1.0953	2.3438	3.5465	4.3050	5.7734	6.0801
C4	2.7363	1.4610	1.3419		3.9969	3.5776	5.0302	4.8297	2.3438	1.0953	4.3050	3.5465	6.0801	5.7734
C5	1.4794	2.5359	3.5776	3.9969		2.3666	1.3637	2.3122	4.1420	4.9728	1.0933	3.4203	2.1987	3.3535
C6	1.4794	2.5359	3.9969	3.5776	2.3666		2.3122	1.3637	4.9728	4.1420	3.4203	1.0933	3.3535	2.1987
C7	2.2978	3.6074	4.8297	5.0302	1.3637	2.3122		1.4732	5.4779	5.8925	2.2096	3.3794	1.0947	2.2781
C8	2.2978	3.6074	5.0302	4.8297	2.3122	1.3637	1.4732		5.8925	5.4779	3.3794	2.2096	2.2781	1.0947
H9	3.6072	2.4672	1.0953	2.3438	4.1420	4.9728	5.4779	5.8925		3.1998	3.8214	5.3670	6.3178	6.9702
H10	3.6072	2.4672	2.3438	1.0953	4.9728	4.1420	5.8925	5.4779	3.1998		5.3670	3.8214	6.9702	6.3178
H11	2.2833	2.9167	3.5465	4.3050	1.0933	3.4203	2.2096	3.3794	3.8214	5.3670		4.4381	2.6850	4.3856
H12	2.2833	2.9167	4.3050	3.5465	3.4203	1.0933	3.3794	2.2096	5.3670	3.8214	4.4381		4.3856	2.6850
H13	3.3648	4.6372	5.7734	6.0801	2.1987	3.3535	1.0947	2.2781	6.3178	6.9702	2.6850	4.3856		2.7093
H14	3.3648	4.6372	6.0801	5.7734	3.3535	2.1987	2.2781	1.0947	6.9702	6.3178	4.3856	2.6850	2.7093

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.663	C1	C2	C4	152.663
C1	C5	C7	107.765	C1	C5	H11	124.441
C1	C6	C8	107.765	C1	C6	H12	124.441
C2	C1	C5	126.886	C2	C1	C6	126.886
C2	C3	C4	62.663	C2	C3	H9	149.325
C2	C4	C3	62.663	C2	C4	H10	149.325
C3	C2	C4	54.675	C3	C4	H10	148.012
C4	C3	H9	148.012	C5	C1	C6	106.228
C5	C7	C8	109.121	C5	C7	H13	126.504
C6	C8	C7	109.121	C6	C8	H14	126.504
C7	C5	H11	127.794	C7	C8	H14	124.375
C8	C6	H12	127.794	C8	C7	H13	124.375

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3PW91/STO-3G

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	-0.044
2	C	0.033
3	C	-0.060
4	C	-0.060
5	C	-0.105
6	C	-0.105
7	C	-0.103
8	C	-0.103
9	H	0.133
10	H	0.133
11	H	0.069
12	H	0.069
13	H	0.070
14	H	0.070

<r²>	274.043
(<r²>)^1/2	16.554

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)