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	hartrees
Energy at 0K	-308.028963
Energy at 298.15K	-308.033733
HF Energy	-308.028963
Nuclear repulsion energy	300.691082

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3312	3178	7.49
2	A₁	3247	3116	15.15
3	A₁	3223	3093	13.21
4	A₁	1845	1771	550.85
5	A₁	1601	1536	122.36
6	A₁	1514	1453	88.81
7	A₁	1422	1365	106.24
8	A₁	1236	1186	23.69
9	A₁	1081	1038	12.87
10	A₁	1036	994	9.39
11	A₁	950	911	20.77
12	A₁	891	855	31.69
13	A₁	494	474	0.02
14	A₂	921	884	0.00
15	A₂	900	864	0.00
16	A₂	688	660	0.00
17	A₂	595	571	0.00
18	A₂	211	203	0.00
19	B₁	879	844	0.01
20	B₁	755	725	66.01
21	B₁	727	697	86.02
22	B₁	632	606	9.40
23	B₁	441	423	10.41
24	B₁	136	130	7.23
25	B₂	3270	3138	2.19
26	B₂	3239	3108	32.32
27	B₂	3212	3082	2.48
28	B₂	1602	1537	0.39
29	B₂	1358	1303	0.49
30	B₂	1237	1187	2.50
31	B₂	1125	1080	14.50
32	B₂	1100	1056	10.12
33	B₂	953	915	8.76
34	B₂	838	804	1.52
35	B₂	497	477	0.98
36	B₂	146	140	2.00

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.302
C3	0.661	2.561
C4	-0.661	2.561
C5	1.167	-0.908
C6	-1.167	-0.908
C7	0.725	-2.195
C8	-0.725	-2.195
H9	1.580	3.128
H10	-1.580	3.128
H11	2.194	-0.566
H12	-2.194	-0.566
H13	1.346	-3.083
H14	-1.346	-3.083

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3485	2.6899	2.6899	1.4505	1.4505	2.2679	2.2679	3.5454	3.5454	2.2548	2.2548	3.3217	3.3217
C2	1.3485		1.4220	1.4220	2.4994	2.4994	3.5718	3.5718	2.4141	2.4141	2.8818	2.8818	4.5871	4.5871
C3	2.6899	1.4220		1.3223	3.5059	3.9214	4.7568	4.9542	1.0792	2.3114	3.4828	4.2347	5.6855	5.9904
C4	2.6899	1.4220	1.3223		3.9214	3.5059	4.9542	4.7568	2.3114	1.0792	4.2347	3.4828	5.9904	5.6855
C5	1.4505	2.4994	3.5059	3.9214		2.3335	1.3609	2.2878	4.0569	4.8817	1.0828	3.3782	2.1822	3.3233
C6	1.4505	2.4994	3.9214	3.5059	2.3335		2.2878	1.3609	4.8817	4.0569	3.3782	1.0828	3.3233	2.1822
C7	2.2679	3.5718	4.7568	4.9542	1.3609	2.2878		1.4493	5.3912	5.8004	2.1939	3.3426	1.0836	2.2530
C8	2.2679	3.5718	4.9542	4.7568	2.2878	1.3609	1.4493		5.8004	5.3912	3.3426	2.1939	2.2530	1.0836
H9	3.5454	2.4141	1.0792	2.3114	4.0569	4.8817	5.3912	5.8004		3.1595	3.7447	5.2808	6.2151	6.8654
H10	3.5454	2.4141	2.3114	1.0792	4.8817	4.0569	5.8004	5.3912	3.1595		5.2808	3.7447	6.8654	6.2151
H11	2.2548	2.8818	3.4828	4.2347	1.0828	3.3782	2.1939	3.3426	3.7447	5.2808		4.3882	2.6558	4.3436
H12	2.2548	2.8818	4.2347	3.4828	3.3782	1.0828	3.3426	2.1939	5.2808	3.7447	4.3882		4.3436	2.6558
H13	3.3217	4.5871	5.6855	5.9904	2.1822	3.3233	1.0836	2.2530	6.2151	6.8654	2.6558	4.3436		2.6922
H14	3.3217	4.5871	5.9904	5.6855	3.3233	2.1822	2.2530	1.0836	6.8654	6.2151	4.3436	2.6558	2.6922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.292	C1	C2	C4	152.292
C1	C5	C7	107.497	C1	C5	H11	125.139
C1	C6	C8	107.497	C1	C6	H12	125.139
C2	C1	C5	126.453	C2	C1	C6	126.453
C2	C3	C4	62.292	C2	C3	H9	149.374
C2	C4	C3	62.292	C2	C4	H10	149.374
C3	C2	C4	55.416	C3	C4	H10	148.333
C4	C3	H9	148.333	C5	C1	C6	107.095
C5	C7	C8	108.955	C5	C7	H13	126.049
C6	C8	C7	108.955	C6	C8	H14	126.049
C7	C5	H11	127.364	C7	C8	H14	124.996
C8	C6	H12	127.364	C8	C7	H13	124.996

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: HSEh1PBE/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	-0.151
2	C	0.180
3	C	-0.161
4	C	-0.161
5	C	-0.233
6	C	-0.233
7	C	-0.224
8	C	-0.224
9	H	0.237
10	H	0.237
11	H	0.180
12	H	0.180
13	H	0.185
14	H	0.185

<r²>	268.268
(<r²>)^1/2	16.379

All results from a given calculation for C8H6 (Calicene)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)