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	hartrees
Energy at 0K	-308.272548
Energy at 298.15K	-308.277402
HF Energy	-308.272548
Nuclear repulsion energy	300.703953

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3317	3172	14.14
2	A₁	3246	3105	10.47
3	A₁	3222	3081	10.31
4	A₁	1834	1754	637.33
5	A₁	1601	1532	130.68
6	A₁	1516	1450	135.37
7	A₁	1413	1352	116.64
8	A₁	1226	1173	24.89
9	A₁	1071	1024	13.49
10	A₁	1026	981	14.65
11	A₁	948	907	19.06
12	A₁	888	849	45.40
13	A₁	492	471	0.30
14	A₂	946	905	0.00
15	A₂	938	897	0.00
16	A₂	710	680	0.00
17	A₂	601	575	0.00
18	A₂	217	208	0.00
19	B₁	914	875	0.16
20	B₁	767	734	60.21
21	B₁	741	709	85.25
22	B₁	632	605	11.59
23	B₁	444	425	10.57
24	B₁	135	129	6.76
25	B₂	3276	3134	6.32
26	B₂	3239	3098	25.29
27	B₂	3210	3071	3.23
28	B₂	1611	1541	0.32
29	B₂	1355	1296	0.57
30	B₂	1230	1176	2.58
31	B₂	1133	1084	13.78
32	B₂	1094	1046	10.42
33	B₂	961	919	8.51
34	B₂	840	803	1.55
35	B₂	498	476	0.97
36	B₂	148	142	1.88

Atom	y (Å)	z (Å)
C1	0.000	-0.041
C2	0.000	1.298
C3	0.659	2.571
C4	-0.659	2.571
C5	1.165	-0.916
C6	-1.165	-0.916
C7	0.735	-2.193
C8	-0.735	-2.193
H9	1.595	3.105
H10	-1.595	3.105
H11	2.187	-0.561
H12	-2.187	-0.561
H13	1.338	-3.090
H14	-1.338	-3.090

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3390	2.6940	2.6940	1.4577	1.4577	2.2742	2.2742	3.5267	3.5267	2.2485	2.2485	3.3297	3.3297
C2	1.3390		1.4335	1.4335	2.5025	2.5025	3.5678	3.5678	2.4096	2.4096	2.8710	2.8710	4.5875	4.5875
C3	2.6940	1.4335		1.3176	3.5244	3.9360	4.7651	4.9641	1.0771	2.3156	3.4857	4.2326	5.7018	6.0031
C4	2.6940	1.4335	1.3176		3.9360	3.5244	4.9641	4.7651	2.3156	1.0771	4.2326	3.4857	6.0031	5.7018
C5	1.4577	2.5025	3.5244	3.9360		2.3309	1.3474	2.2892	4.0440	4.8772	1.0819	3.3716	2.1802	3.3155
C6	1.4577	2.5025	3.9360	3.5244	2.3309		2.2892	1.3474	4.8772	4.0440	3.3716	1.0819	3.3155	2.1802
C7	2.2742	3.5678	4.7651	4.9641	1.3474	2.2892		1.4693	5.3672	5.7873	2.1848	3.3469	1.0809	2.2586
C8	2.2742	3.5678	4.9641	4.7651	2.2892	1.3474	1.4693		5.7873	5.3672	3.3469	2.1848	2.2586	1.0809
H9	3.5267	2.4096	1.0771	2.3156	4.0440	4.8772	5.3672	5.7873		3.1890	3.7137	5.2672	6.1998	6.8538
H10	3.5267	2.4096	2.3156	1.0771	4.8772	4.0440	5.7873	5.3672	3.1890		5.2672	3.7137	6.8538	6.1998
H11	2.2485	2.8710	3.4857	4.2326	1.0819	3.3716	2.1848	3.3469	3.7137	5.2672		4.3749	2.6672	4.3387
H12	2.2485	2.8710	4.2326	3.4857	3.3716	1.0819	3.3469	2.1848	5.2672	3.7137	4.3749		4.3387	2.6672
H13	3.3297	4.5875	5.7018	6.0031	2.1802	3.3155	1.0809	2.2586	6.1998	6.8538	2.6672	4.3387		2.6767
H14	3.3297	4.5875	6.0031	5.7018	3.3155	2.1802	2.2586	1.0809	6.8538	6.1998	4.3387	2.6672	2.6767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.642	C1	C2	C4	152.642
C1	C5	C7	108.270	C1	C5	H11	123.923
C1	C6	C8	108.270	C1	C6	H12	123.923
C2	C1	C5	126.916	C2	C1	C6	126.916
C2	C3	C4	62.642	C2	C3	H9	147.044
C2	C4	C3	62.642	C2	C4	H10	147.044
C3	C2	C4	54.717	C3	C4	H10	150.314
C4	C3	H9	150.314	C5	C1	C6	106.168
C5	C7	C8	108.646	C5	C7	H13	127.401
C6	C8	C7	108.646	C6	C8	H14	127.401
C7	C5	H11	127.807	C7	C8	H14	123.953
C8	C6	H12	127.807	C8	C7	H13	123.953

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: wB97X-D/6-311G**

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	-0.184
2	C	0.146
3	C	-0.047
4	C	-0.047
5	C	-0.111
6	C	-0.111
7	C	-0.130
8	C	-0.130
9	H	0.134
10	H	0.134
11	H	0.083
12	H	0.083
13	H	0.089
14	H	0.089

<r²>	268.243
(<r²>)^1/2	16.378

All results from a given calculation for C8H6 (Calicene)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)