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	hartrees
Energy at 0K	-308.205900
Energy at 298.15K	-308.210476
HF Energy	-308.205900
Nuclear repulsion energy	299.457067

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3234	3188	6.19
2	A₁	3182	3136	11.97
3	A₁	3160	3114	11.99
4	A₁	1783	1758	481.09
5	A₁	1556	1533	96.60
6	A₁	1448	1427	44.81
7	A₁	1370	1351	84.01
8	A₁	1205	1187	27.54
9	A₁	1059	1044	9.30
10	A₁	1005	991	8.55
11	A₁	927	914	16.88
12	A₁	877	864	29.12
13	A₁	485	478	0.01
14	A₂	895	882	0.00
15	A₂	863	851	0.00
16	A₂	658	649	0.00
17	A₂	575	567	0.00
18	A₂	202	199	0.00
19	B₁	838	826	0.03
20	B₁	725	715	70.87
21	B₁	694	684	61.84
22	B₁	609	600	9.95
23	B₁	413	407	10.09
24	B₁	125	124	6.24
25	B₂	3195	3149	1.48
26	B₂	3175	3129	27.98
27	B₂	3149	3104	2.49
28	B₂	1528	1506	1.64
29	B₂	1303	1284	0.32
30	B₂	1194	1177	3.09
31	B₂	1088	1073	16.80
32	B₂	1074	1058	6.63
33	B₂	922	908	8.70
34	B₂	830	818	1.40
35	B₂	485	478	0.86
36	B₂	143	141	1.88

Atom	y (Å)	z (Å)
C1	0.000	-0.044
C2	0.000	1.309
C3	0.663	2.570
C4	-0.663	2.570
C5	1.173	-0.909
C6	-1.173	-0.909
C7	0.728	-2.206
C8	-0.728	-2.206
H9	1.584	3.137
H10	-1.584	3.137
H11	2.201	-0.564
H12	-2.201	-0.564
H13	1.349	-3.095
H14	-1.349	-3.095

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3535	2.6967	2.6967	1.4579	1.4579	2.2812	2.2812	3.5537	3.5537	2.2614	2.2614	3.3363	3.3363
C2	1.3535		1.4243	1.4243	2.5099	2.5099	3.5900	3.5900	2.4187	2.4187	2.8902	2.8902	4.6069	4.6069
C3	2.6967	1.4243		1.3268	3.5163	3.9342	4.7763	4.9743	1.0815	2.3181	3.4906	4.2455	5.7066	6.0121
C4	2.6967	1.4243	1.3268		3.9342	3.5163	4.9743	4.7763	2.3181	1.0815	4.2455	3.4906	6.0121	5.7066
C5	1.4579	2.5099	3.5163	3.9342		2.3467	1.3712	2.3011	4.0672	4.8967	1.0839	3.3918	2.1932	3.3379
C6	1.4579	2.5099	3.9342	3.5163	2.3467		2.3011	1.3712	4.8967	4.0672	3.3918	1.0839	3.3379	2.1932
C7	2.2812	3.5900	4.7763	4.9743	1.3712	2.3011		1.4552	5.4113	5.8218	2.2060	3.3574	1.0850	2.2591
C8	2.2812	3.5900	4.9743	4.7763	2.3011	1.3712	1.4552		5.8218	5.4113	3.3574	2.2060	2.2591	1.0850
H9	3.5537	2.4187	1.0815	2.3181	4.0672	4.8967	5.4113	5.8218		3.1684	3.7520	5.2938	6.2370	6.8883
H10	3.5537	2.4187	2.3181	1.0815	4.8967	4.0672	5.8218	5.4113	3.1684		5.2938	3.7520	6.8883	6.2370
H11	2.2614	2.8902	3.4906	4.2455	1.0839	3.3918	2.2060	3.3574	3.7520	5.2938		4.4016	2.6709	4.3600
H12	2.2614	2.8902	4.2455	3.4906	3.3918	1.0839	3.3574	2.2060	5.2938	3.7520	4.4016		4.3600	2.6709
H13	3.3363	4.6069	5.7066	6.0121	2.1932	3.3379	1.0850	2.2591	6.2370	6.8883	2.6709	4.3600		2.6982
H14	3.3363	4.6069	6.0121	5.7066	3.3379	2.1932	2.2591	1.0850	6.8883	6.2370	4.3600	2.6709	2.6982

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.240	C1	C2	C4	152.240
C1	C5	C7	107.437	C1	C5	H11	125.015
C1	C6	C8	107.437	C1	C6	H12	125.015
C2	C1	C5	126.407	C2	C1	C6	126.407
C2	C3	C4	62.240	C2	C3	H9	149.393
C2	C4	C3	62.240	C2	C4	H10	149.393
C3	C2	C4	55.520	C3	C4	H10	148.367
C4	C3	H9	148.367	C5	C1	C6	107.187
C5	C7	C8	108.969	C5	C7	H13	126.088
C6	C8	C7	108.969	C6	C8	H14	126.088
C7	C5	H11	127.548	C7	C8	H14	124.943
C8	C6	H12	127.548	C8	C7	H13	124.943

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B97D3/TZVP

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	0.128
2	C	0.158
3	C	-0.085
4	C	-0.085
5	C	-0.231
6	C	-0.231
7	C	-0.094
8	C	-0.094
9	H	0.134
10	H	0.134
11	H	0.067
12	H	0.067
13	H	0.067
14	H	0.067

<r²>	270.548
(<r²>)^1/2	16.448

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₈H₆ (Calicene)