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	hartrees
Energy at 0K	-308.277972
Energy at 298.15K	-308.282768
HF Energy	-308.277972
Nuclear repulsion energy	299.710451

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3322	3183	14.46
2	A₁	3263	3127	9.17
3	A₁	3239	3104	6.67
4	A₁	1842	1765	605.98
5	A₁	1595	1528	122.60
6	A₁	1506	1444	110.37
7	A₁	1411	1352	104.57
8	A₁	1234	1182	23.45
9	A₁	1068	1024	14.84
10	A₁	1035	992	8.13
11	A₁	946	906	18.84
12	A₁	885	848	35.22
13	A₁	493	472	0.01
14	A₂	903	866	0.00
15	A₂	894	856	0.00
16	A₂	701	671	0.00
17	A₂	594	569	0.00
18	A₂	209	200	0.00
19	B₁	888	851	0.11
20	B₁	754	723	84.33
21	B₁	702	673	63.77
22	B₁	634	607	11.52
23	B₁	439	421	9.17
24	B₁	141	135	7.13
25	B₂	3280	3143	6.13
26	B₂	3256	3120	18.72
27	B₂	3229	3094	2.03
28	B₂	1587	1521	2.17
29	B₂	1353	1297	1.18
30	B₂	1225	1174	2.65
31	B₂	1129	1081	11.60
32	B₂	1087	1042	10.46
33	B₂	950	910	9.48
34	B₂	831	797	1.78
35	B₂	497	476	0.55
36	B₂	147	141	1.84

Atom	y (Å)	z (Å)
C1	0.000	-0.048
C2	0.000	1.308
C3	0.665	2.569
C4	-0.665	2.569
C5	1.170	-0.909
C6	-1.170	-0.909
C7	0.726	-2.203
C8	-0.726	-2.203
H9	1.587	3.139
H10	-1.587	3.139
H11	2.201	-0.568
H12	-2.201	-0.568
H13	1.350	-3.093
H14	-1.350	-3.093

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3551	2.6998	2.6998	1.4529	1.4529	2.2740	2.2740	3.5594	3.5594	2.2615	2.2615	3.3312	3.3312
C2	1.3551		1.4261	1.4261	2.5065	2.5065	3.5844	3.5844	2.4229	2.4229	2.8914	2.8914	4.6029	4.6029
C3	2.6998	1.4261		1.3301	3.5148	3.9326	4.7721	4.9702	1.0834	2.3226	3.4924	4.2487	5.7032	6.0099
C4	2.6998	1.4261	1.3301		3.9326	3.5148	4.9702	4.7721	2.3226	1.0834	4.2487	3.4924	6.0099	5.7032
C5	1.4529	2.5065	3.5148	3.9326		2.3394	1.3675	2.2945	4.0693	4.8973	1.0864	3.3880	2.1909	3.3345
C6	1.4529	2.5065	3.9326	3.5148	2.3394		2.2945	1.3675	4.8973	4.0693	3.3880	1.0864	3.3345	2.1909
C7	2.2740	3.5844	4.7721	4.9702	1.3675	2.2945		1.4512	5.4102	5.8203	2.2023	3.3524	1.0875	2.2588
C8	2.2740	3.5844	4.9702	4.7721	2.2945	1.3675	1.4512		5.8203	5.4102	3.3524	2.2023	2.2588	1.0875
H9	3.5594	2.4229	1.0834	2.3226	4.0693	4.8973	5.4102	5.8203		3.1733	3.7567	5.2992	6.2359	6.8889
H10	3.5594	2.4229	2.3226	1.0834	4.8973	4.0693	5.8203	5.4102	3.1733		5.2992	3.7567	6.8889	6.2359
H11	2.2615	2.8914	3.4924	4.2487	1.0864	3.3880	2.2023	3.3524	3.7567	5.2992		4.4019	2.6647	4.3577
H12	2.2615	2.8914	4.2487	3.4924	3.3880	1.0864	3.3524	2.2023	5.2992	3.7567	4.4019		4.3577	2.6647
H13	3.3312	4.6029	5.7032	6.0099	2.1909	3.3345	1.0875	2.2588	6.2359	6.8889	2.6647	4.3577		2.7008
H14	3.3312	4.6029	6.0099	5.7032	3.3345	2.1909	2.2588	1.0875	6.8889	6.2359	4.3577	2.6647	2.7008

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.203	C1	C2	C4	152.203
C1	C5	C7	107.429	C1	C5	H11	125.282
C1	C6	C8	107.429	C1	C6	H12	125.282
C2	C1	C5	126.381	C2	C1	C6	126.381
C2	C3	C4	62.203	C2	C3	H9	149.514
C2	C4	C3	62.203	C2	C4	H10	149.514
C3	C2	C4	55.594	C3	C4	H10	148.283
C4	C3	H9	148.283	C5	C1	C6	107.238
C5	C7	C8	108.952	C5	C7	H13	125.982
C6	C8	C7	108.952	C6	C8	H14	125.982
C7	C5	H11	127.290	C7	C8	H14	125.066
C8	C6	H12	127.290	C8	C7	H13	125.066

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: mPW1PW91/aug-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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Number	Element	Mulliken
1	C	0.881
2	C	1.396
3	C	0.168
4	C	0.168
5	C	0.357
6	C	0.357
7	C	0.086
8	C	0.086
9	H	-0.557
10	H	-0.557
11	H	-0.728
12	H	-0.728
13	H	-0.465
14	H	-0.465

<r²>	270.121
(<r²>)^1/2	16.435

All results from a given calculation for C8H6 (Calicene)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₈H₆ (Calicene)