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	hartrees
Energy at 0K	-308.417340
Energy at 298.15K	-308.422125
HF Energy	-308.417340
Nuclear repulsion energy	300.420522

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3293	3179	13.51
2	A₁	3231	3119	9.69
3	A₁	3210	3099	7.43
4	A₁	1808	1745	545.94
5	A₁	1582	1527	129.83
6	A₁	1485	1433	73.08
7	A₁	1404	1355	110.54
8	A₁	1218	1176	30.30
9	A₁	1082	1045	11.25
10	A₁	1020	985	10.05
11	A₁	948	916	13.11
12	A₁	889	858	44.52
13	A₁	490	473	0.09
14	A₂	928	896	0.00
15	A₂	910	879	0.00
16	A₂	698	674	0.00
17	A₂	593	572	0.00
18	A₂	211	204	0.00
19	B₁	886	855	0.01
20	B₁	755	729	73.77
21	B₁	722	697	72.02
22	B₁	626	605	9.99
23	B₁	434	419	10.46
24	B₁	134	130	6.32
25	B₂	3254	3142	5.70
26	B₂	3224	3112	20.74
27	B₂	3200	3090	1.96
28	B₂	1574	1520	1.21
29	B₂	1338	1292	0.31
30	B₂	1225	1183	3.27
31	B₂	1115	1076	17.84
32	B₂	1101	1063	7.20
33	B₂	947	915	7.45
34	B₂	840	811	1.54
35	B₂	496	479	0.84
36	B₂	150	145	1.90

Atom	y (Å)	z (Å)
C1	0.000	-0.043
C2	0.000	1.305
C3	0.660	2.565
C4	-0.660	2.565
C5	1.169	-0.910
C6	-1.169	-0.910
C7	0.726	-2.198
C8	-0.726	-2.198
H9	1.576	3.131
H10	-1.576	3.131
H11	2.194	-0.570
H12	-2.194	-0.570
H13	1.345	-3.084
H14	-1.345	-3.084

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3483	2.6902	2.6902	1.4552	1.4552	2.2742	2.2742	3.5437	3.5437	2.2565	2.2565	3.3253	3.3253
C2	1.3483		1.4221	1.4221	2.5045	2.5045	3.5779	3.5779	2.4118	2.4118	2.8862	2.8862	4.5909	4.5909
C3	2.6902	1.4221		1.3199	3.5117	3.9265	4.7635	4.9606	1.0768	2.3064	3.4900	4.2394	5.6906	5.9944
C4	2.6902	1.4221	1.3199		3.9265	3.5117	4.9606	4.7635	2.3064	1.0768	4.2394	3.4900	5.9944	5.6906
C5	1.4552	2.5045	3.5117	3.9265		2.3379	1.3624	2.2916	4.0612	4.8848	1.0801	3.3802	2.1817	3.3239
C6	1.4552	2.5045	3.9265	3.5117	2.3379		2.2916	1.3624	4.8848	4.0612	3.3802	1.0801	3.3239	2.1817
C7	2.2742	3.5779	4.7635	4.9606	1.3624	2.2916		1.4522	5.3965	5.8051	2.1924	3.3435	1.0808	2.2526
C8	2.2742	3.5779	4.9606	4.7635	2.2916	1.3624	1.4522		5.8051	5.3965	3.3435	2.1924	2.2526	1.0808
H9	3.5437	2.4118	1.0768	2.3064	4.0612	4.8848	5.3965	5.8051		3.1519	3.7521	5.2829	6.2196	6.8674
H10	3.5437	2.4118	2.3064	1.0768	4.8848	4.0612	5.8051	5.3965	3.1519		5.2829	3.7521	6.8674	6.2196
H11	2.2565	2.8862	3.4900	4.2394	1.0801	3.3802	2.1924	3.3435	3.7521	5.2829		4.3883	2.6540	4.3414
H12	2.2565	2.8862	4.2394	3.4900	3.3802	1.0801	3.3435	2.1924	5.2829	3.7521	4.3883		4.3414	2.6540
H13	3.3253	4.5909	5.6906	5.9944	2.1817	3.3239	1.0808	2.2526	6.2196	6.8674	2.6540	4.3414		2.6898
H14	3.3253	4.5909	5.9944	5.6906	3.3239	2.1817	2.2526	1.0808	6.8674	6.2196	4.3414	2.6540	2.6898

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.351	C1	C2	C4	152.351
C1	C5	C7	107.585	C1	C5	H11	125.104
C1	C6	C8	107.585	C1	C6	H12	125.104
C2	C1	C5	126.553	C2	C1	C6	126.553
C2	C3	C4	62.351	C2	C3	H9	149.365
C2	C4	C3	62.351	C2	C4	H10	149.365
C3	C2	C4	55.299	C3	C4	H10	148.284
C4	C3	H9	148.284	C5	C1	C6	106.893
C5	C7	C8	108.969	C5	C7	H13	126.103
C6	C8	C7	108.969	C6	C8	H14	126.103
C7	C5	H11	127.311	C7	C8	H14	124.929
C8	C6	H12	127.311	C8	C7	H13	124.929

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3LYP/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	0.037
2	C	0.106
3	C	-0.074
4	C	-0.074
5	C	-0.218
6	C	-0.218
7	C	-0.129
8	C	-0.129
9	H	0.161
10	H	0.161
11	H	0.094
12	H	0.094
13	H	0.094
14	H	0.094

<r²>	269.387
(<r²>)^1/2	16.413

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for C₈H₆ (Calicene)