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	hartrees
Energy at 0K	-308.001091
Energy at 298.15K	-308.005818
HF Energy	-307.650488
Nuclear repulsion energy	298.385063

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3177	12.57
2	A₁	3259	3123	12.76
3	A₁	3235	3101	7.02
4	A₁	1826	1750	560.49
5	A₁	1573	1508	90.09
6	A₁	1501	1439	72.63
7	A₁	1410	1352	92.84
8	A₁	1220	1169	26.72
9	A₁	1066	1021	11.30
10	A₁	1027	984	11.40
11	A₁	943	904	13.30
12	A₁	881	845	35.06
13	A₁	487	467	0.15
14	A₂	911	873	0.00
15	A₂	899	862	0.00
16	A₂	700	671	0.00
17	A₂	585	561	0.00
18	A₂	210	201	0.00
19	B₁	884	848	0.00
20	B₁	753	722	67.00
21	B₁	713	683	42.87
22	B₁	621	595	4.58
23	B₁	428	411	7.42
24	B₁	135	129	5.70
25	B₂	3275	3139	6.67
26	B₂	3251	3116	24.13
27	B₂	3225	3092	1.93
28	B₂	1581	1515	0.53
29	B₂	1349	1293	0.36
30	B₂	1223	1172	1.55
31	B₂	1105	1059	14.24
32	B₂	1085	1040	8.15
33	B₂	928	890	7.69
34	B₂	830	796	1.60
35	B₂	490	470	0.96
36	B₂	144	138	1.67

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.310
C3	0.669	2.582
C4	-0.669	2.582
C5	1.175	-0.914
C6	-1.175	-0.914
C7	0.729	-2.212
C8	-0.729	-2.212
H9	1.593	3.154
H10	-1.593	3.154
H11	2.207	-0.569
H12	-2.207	-0.569
H13	1.355	-3.105
H14	-1.355	-3.105

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3581	2.7141	2.7141	1.4595	1.4595	2.2836	2.2836	3.5764	3.5764	2.2679	2.2679	3.3432	3.3432
C2	1.3581		1.4374	1.4374	2.5154	2.5154	3.5968	3.5968	2.4367	2.4367	2.8985	2.8985	4.6177	4.6177
C3	2.7141	1.4374		1.3371	3.5331	3.9527	4.7949	4.9941	1.0867	2.3324	3.5066	4.2661	5.7282	6.0362
C4	2.7141	1.4374	1.3371		3.9527	3.5331	4.9941	4.7949	2.3324	1.0867	4.2661	3.5066	6.0362	5.7282
C5	1.4595	2.5154	3.5331	3.9527		2.3495	1.3723	2.3043	4.0896	4.9203	1.0890	3.3997	2.1978	3.3460
C6	1.4595	2.5154	3.9527	3.5331	2.3495		2.3043	1.3723	4.9203	4.0896	3.3997	1.0890	3.3460	2.1978
C7	2.2836	3.5968	4.7949	4.9941	1.3723	2.3043		1.4584	5.4352	5.8470	2.2105	3.3652	1.0898	2.2670
C8	2.2836	3.5968	4.9941	4.7949	2.3043	1.3723	1.4584		5.8470	5.4352	3.3652	2.2105	2.2670	1.0898
H9	3.5764	2.4367	1.0867	2.3324	4.0896	4.9203	5.4352	5.8470		3.1855	3.7730	5.3196	6.2631	6.9179
H10	3.5764	2.4367	2.3324	1.0867	4.9203	4.0896	5.8470	5.4352	3.1855		5.3196	3.7730	6.9179	6.2631
H11	2.2679	2.8985	3.5066	4.2661	1.0890	3.3997	2.2105	3.3652	3.7730	5.3196		4.4148	2.6755	4.3726
H12	2.2679	2.8985	4.2661	3.5066	3.3997	1.0890	3.3652	2.2105	5.3196	3.7730	4.4148		4.3726	2.6755
H13	3.3432	4.6177	5.7282	6.0362	2.1978	3.3460	1.0898	2.2670	6.2631	6.9179	2.6755	4.3726		2.7094
H14	3.3432	4.6177	6.0362	5.7282	3.3460	2.1978	2.2670	1.0898	6.9179	6.2631	4.3726	2.6755	2.7094

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.283	C1	C2	C4	152.283
C1	C5	C7	107.454	C1	C5	H11	125.093
C1	C6	C8	107.454	C1	C6	H12	125.093
C2	C1	C5	126.400	C2	C1	C6	126.400
C2	C3	C4	62.283	C2	C3	H9	149.454
C2	C4	C3	62.283	C2	C4	H10	149.454
C3	C2	C4	55.435	C3	C4	H10	148.264
C4	C3	H9	148.264	C5	C1	C6	107.200
C5	C7	C8	108.946	C5	C7	H13	126.027
C6	C8	C7	108.946	C6	C8	H14	126.027
C7	C5	H11	127.453	C7	C8	H14	125.027
C8	C6	H12	127.453	C8	C7	H13	125.027

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B2PLYP=FULL/cc-pVDZ

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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All results from a given calculation for C8H6 (Calicene)

using model chemistry: B2PLYP=FULL/cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)