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	hartrees
Energy at 0K	-308.300819
Energy at 298.15K	-308.305647
HF Energy	-308.300819
Nuclear repulsion energy	301.020717

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3294	3168	12.44
2	A₁	3235	3111	9.77
3	A₁	3212	3089	8.07
4	A₁	1822	1752	553.71
5	A₁	1588	1527	120.21
6	A₁	1495	1438	83.13
7	A₁	1410	1355	108.32
8	A₁	1227	1180	24.97
9	A₁	1075	1034	12.52
10	A₁	1029	990	9.39
11	A₁	947	911	15.73
12	A₁	888	854	36.56
13	A₁	491	472	0.02
14	A₂	932	896	0.00
15	A₂	917	882	0.00
16	A₂	705	678	0.00
17	A₂	596	573	0.00
18	A₂	211	203	0.00
19	B₁	895	861	0.08
20	B₁	760	731	64.06
21	B₁	733	705	71.28
22	B₁	633	609	9.38
23	B₁	444	427	9.12
24	B₁	137	132	6.53
25	B₂	3254	3129	5.16
26	B₂	3228	3104	21.37
27	B₂	3201	3078	2.25
28	B₂	1583	1522	0.78
29	B₂	1346	1294	0.43
30	B₂	1229	1182	2.54
31	B₂	1123	1080	13.89
32	B₂	1095	1053	9.42
33	B₂	954	917	8.56
34	B₂	834	802	1.51
35	B₂	496	477	0.74
36	B₂	148	143	1.88

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.302
C3	0.660	2.559
C4	-0.660	2.559
C5	1.166	-0.907
C6	-1.166	-0.907
C7	0.724	-2.193
C8	-0.724	-2.193
H9	1.576	3.125
H10	-1.576	3.125
H11	2.191	-0.567
H12	-2.191	-0.567
H13	1.344	-3.079
H14	-1.344	-3.079

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3475	2.6865	2.6865	1.4497	1.4497	2.2667	2.2667	3.5405	3.5405	2.2519	2.2519	3.3178	3.3178
C2	1.3475		1.4194	1.4194	2.4979	2.4979	3.5697	3.5697	2.4097	2.4097	2.8794	2.8794	4.5825	4.5825
C3	2.6865	1.4194		1.3200	3.5025	3.9173	4.7526	4.9495	1.0769	2.3067	3.4800	4.2301	5.6789	5.9831
C4	2.6865	1.4194	1.3200		3.9173	3.5025	4.9495	4.7526	2.3067	1.0769	4.2301	3.4800	5.9831	5.6789
C5	1.4497	2.4979	3.5025	3.9173		2.3315	1.3602	2.2858	4.0529	4.8760	1.0801	3.3737	2.1790	3.3189
C6	1.4497	2.4979	3.9173	3.5025	2.3315		2.2858	1.3602	4.8760	4.0529	3.3737	1.0801	3.3189	2.1790
C7	2.2667	3.5697	4.7526	4.9495	1.3602	2.2858		1.4476	5.3862	5.7944	2.1906	3.3378	1.0810	2.2493
C8	2.2667	3.5697	4.9495	4.7526	2.2858	1.3602	1.4476		5.7944	5.3862	3.3378	2.1906	2.2493	1.0810
H9	3.5405	2.4097	1.0769	2.3067	4.0529	4.8760	5.3862	5.7944		3.1522	3.7423	5.2741	6.2081	6.8566
H10	3.5405	2.4097	2.3067	1.0769	4.8760	4.0529	5.7944	5.3862	3.1522		5.2741	3.7423	6.8566	6.2081
H11	2.2519	2.8794	3.4800	4.2301	1.0801	3.3737	2.1906	3.3378	3.7423	5.2741		4.3814	2.6512	4.3365
H12	2.2519	2.8794	4.2301	3.4800	3.3737	1.0801	3.3378	2.1906	5.2741	3.7423	4.3814		4.3365	2.6512
H13	3.3178	4.5825	5.6789	5.9831	2.1790	3.3189	1.0810	2.2493	6.2081	6.8566	2.6512	4.3365		2.6878
H14	3.3178	4.5825	5.9831	5.6789	3.3189	2.1790	2.2493	1.0810	6.8566	6.2081	4.3365	2.6512	2.6878

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.289	C1	C2	C4	152.289
C1	C5	C7	107.509	C1	C5	H11	125.150
C1	C6	C8	107.509	C1	C6	H12	125.150
C2	C1	C5	126.471	C2	C1	C6	126.471
C2	C3	C4	62.289	C2	C3	H9	149.432
C2	C4	C3	62.289	C2	C4	H10	149.432
C3	C2	C4	55.421	C3	C4	H10	148.279
C4	C3	H9	148.279	C5	C1	C6	107.059
C5	C7	C8	108.962	C5	C7	H13	126.033
C6	C8	C7	108.962	C6	C8	H14	126.033
C7	C5	H11	127.340	C7	C8	H14	125.005
C8	C6	H12	127.340	C8	C7	H13	125.005

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B3PW91/cc-pVTZ

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	0.079
2	C	0.164
3	C	-0.101
4	C	-0.101
5	C	-0.196
6	C	-0.196
7	C	-0.138
8	C	-0.138
9	H	0.126
10	H	0.126
11	H	0.090
12	H	0.090
13	H	0.097
14	H	0.097

<r²>	267.820
(<r²>)^1/2	16.365

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)