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	hartrees
Energy at 0K	-307.437612
Energy at 298.15K	-307.441981
HF Energy	-306.354285
Nuclear repulsion energy	299.070959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3327	3162	13.05
2	A₁	3261	3098	13.23
3	A₁	3238	3077	4.94
4	A₁	1840	1748	576.25
5	A₁	1554	1477	60.51
6	A₁	1491	1416	39.89
7	A₁	1412	1341	97.38
8	A₁	1219	1158	30.27
9	A₁	1077	1024	14.30
10	A₁	1037	985	10.29
11	A₁	954	907	11.00
12	A₁	884	840	36.30
13	A₁	486	462	0.25
14	A₂	889	845	0.00
15	A₂	808	768	0.00
16	A₂	646	614	0.00
17	A₂	536	509	0.00
18	A₂	208	197	0.00
19	B₁	828	787	0.82
20	B₁	702	667	143.30
21	B₁	659	626	2.86
22	B₁	539	513	3.20
23	B₁	349	332	9.46
24	B₁	86	81	4.67
25	B₂	3289	3125	7.31
26	B₂	3253	3091	21.88
27	B₂	3229	3068	1.20
28	B₂	1561	1483	0.96
29	B₂	1358	1291	0.01
30	B₂	1236	1174	0.93
31	B₂	1112	1057	10.97
32	B₂	1091	1036	8.80
33	B₂	943	896	8.93
34	B₂	828	787	1.33
35	B₂	493	468	1.37
36	B₂	142	135	1.61

Atom	y (Å)	z (Å)
C1	0.000	-0.049
C2	0.000	1.305
C3	0.669	2.574
C4	-0.669	2.574
C5	1.174	-0.908
C6	-1.174	-0.908
C7	0.727	-2.208
C8	-0.727	-2.208
H9	1.588	3.142
H10	-1.588	3.142
H11	2.201	-0.562
H12	-2.201	-0.562
H13	1.350	-3.096
H14	-1.350	-3.096

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3540	2.7077	2.7077	1.4545	1.4545	2.2777	2.2777	3.5641	3.5641	2.2594	2.2594	3.3320	3.3320
C2	1.3540		1.4351	1.4351	2.5052	2.5052	3.5870	3.5870	2.4279	2.4279	2.8855	2.8855	4.6027	4.6027
C3	2.7077	1.4351		1.3381	3.5192	3.9403	4.7826	4.9819	1.0797	2.3269	3.4901	4.2509	5.7107	6.0187
C4	2.7077	1.4351	1.3381		3.9403	3.5192	4.9819	4.7826	2.3269	1.0797	4.2509	3.4901	6.0187	5.7107
C5	1.4545	2.5052	3.5192	3.9403		2.3473	1.3740	2.3024	4.0712	4.9019	1.0838	3.3920	2.1942	3.3395
C6	1.4545	2.5052	3.9403	3.5192	2.3473		2.3024	1.3740	4.9019	4.0712	3.3920	1.0838	3.3395	2.1942
C7	2.2777	3.5870	4.7826	4.9819	1.3740	2.3024		1.4541	5.4182	5.8288	2.2093	3.3586	1.0844	2.2587
C8	2.2777	3.5870	4.9819	4.7826	2.3024	1.3740	1.4541		5.8288	5.4182	3.3586	2.2093	2.2587	1.0844
H9	3.5641	2.4279	1.0797	2.3269	4.0712	4.9019	5.4182	5.8288		3.1754	3.7537	5.2977	6.2417	6.8943
H10	3.5641	2.4279	2.3269	1.0797	4.9019	4.0712	5.8288	5.4182	3.1754		5.2977	3.7537	6.8943	6.2417
H11	2.2594	2.8855	3.4901	4.2509	1.0838	3.3920	2.2093	3.3586	3.7537	5.2977		4.4011	2.6728	4.3619
H12	2.2594	2.8855	4.2509	3.4901	3.3920	1.0838	3.3586	2.2093	5.2977	3.7537	4.4011		4.3619	2.6728
H13	3.3320	4.6027	5.7107	6.0187	2.1942	3.3395	1.0844	2.2587	6.2417	6.8943	2.6728	4.3619		2.6999
H14	3.3320	4.6027	6.0187	5.7107	3.3395	2.1942	2.2587	1.0844	6.8943	6.2417	4.3619	2.6728	2.6999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.214	C1	C2	C4	152.214
C1	C5	C7	107.236	C1	C5	H11	125.139
C1	C6	C8	107.236	C1	C6	H12	125.139
C2	C1	C5	126.205	C2	C1	C6	126.205
C2	C3	C4	62.214	C2	C3	H9	149.476
C2	C4	C3	62.214	C2	C4	H10	149.476
C3	C2	C4	55.572	C3	C4	H10	148.310
C4	C3	H9	148.310	C5	C1	C6	107.590
C5	C7	C8	108.969	C5	C7	H13	125.975
C6	C8	C7	108.969	C6	C8	H14	125.975
C7	C5	H11	127.625	C7	C8	H14	125.056
C8	C6	H12	127.625	C8	C7	H13	125.056

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: MP2/6-311G**

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: MP2/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)