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	hartrees
Energy at 0K	-306.437357
Energy at 298.15K	-306.442068
HF Energy	-306.437357
Nuclear repulsion energy	299.186600

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3285	3218	10.29
2	A₁	3210	3145	11.09
3	A₁	3182	3118	4.81
4	A₁	1859	1821	421.06
5	A₁	1571	1539	65.52
6	A₁	1504	1474	48.97
7	A₁	1399	1370	68.42
8	A₁	1219	1195	22.42
9	A₁	1074	1052	8.80
10	A₁	1034	1013	6.90
11	A₁	941	921	25.35
12	A₁	885	867	17.56
13	A₁	489	479	0.08
14	A₂	910	892	0.00
15	A₂	899	880	0.00
16	A₂	710	695	0.00
17	A₂	594	582	0.00
18	A₂	208	204	0.00
19	B₁	884	867	0.13
20	B₁	768	753	50.41
21	B₁	713	699	113.84
22	B₁	640	627	4.29
23	B₁	422	413	9.32
24	B₁	140	137	6.48
25	B₂	3240	3174	9.29
26	B₂	3199	3134	16.21
27	B₂	3171	3107	2.26
28	B₂	1574	1542	0.04
29	B₂	1335	1308	0.02
30	B₂	1227	1202	1.13
31	B₂	1089	1067	28.84
32	B₂	1084	1062	0.03
33	B₂	925	906	5.86
34	B₂	836	819	1.25
35	B₂	486	476	1.27
36	B₂	142	139	1.73

Atom	y (Å)	z (Å)
C1	0.000	-0.049
C2	0.000	1.299
C3	0.669	2.575
C4	-0.669	2.575
C5	1.170	-0.910
C6	-1.170	-0.910
C7	0.725	-2.205
C8	-0.725	-2.205
H9	1.591	3.147
H10	-1.591	3.147
H11	2.203	-0.559
H12	-2.203	-0.559
H13	1.349	-3.100
H14	-1.349	-3.100

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3478	2.7076	2.7076	1.4531	1.4531	2.2751	2.2751	3.5703	3.5703	2.2612	2.2612	3.3368	3.3368
C2	1.3478		1.4406	1.4406	2.5000	2.5000	3.5785	3.5785	2.4388	2.4388	2.8817	2.8817	4.6019	4.6019
C3	2.7076	1.4406		1.3382	3.5208	3.9406	4.7804	4.9792	1.0853	2.3316	3.4889	4.2507	5.7160	6.0237
C4	2.7076	1.4406	1.3382		3.9406	3.5208	4.9792	4.7804	2.3316	1.0853	4.2507	3.4889	6.0237	5.7160
C5	1.4531	2.5000	3.5208	3.9406		2.3407	1.3696	2.2957	4.0792	4.9080	1.0907	3.3915	2.1978	3.3388
C6	1.4531	2.5000	3.9406	3.5208	2.3407		2.2957	1.3696	4.9080	4.0792	3.3915	1.0907	3.3388	2.1978
C7	2.2751	3.5785	4.7804	4.9792	1.3696	2.2957		1.4501	5.4222	5.8322	2.2124	3.3592	1.0916	2.2595
C8	2.2751	3.5785	4.9792	4.7804	2.2957	1.3696	1.4501		5.8322	5.4222	3.3592	2.2124	2.2595	1.0916
H9	3.5703	2.4388	1.0853	2.3316	4.0792	4.9080	5.4222	5.8322		3.1823	3.7563	5.3038	6.2526	6.9053
H10	3.5703	2.4388	2.3316	1.0853	4.9080	4.0792	5.8322	5.4222	3.1823		5.3038	3.7563	6.9053	6.2526
H11	2.2612	2.8817	3.4889	4.2507	1.0907	3.3915	2.2124	3.3592	3.7563	5.3038		4.4058	2.6812	4.3681
H12	2.2612	2.8817	4.2507	3.4889	3.3915	1.0907	3.3592	2.2124	5.3038	3.7563	4.4058		4.3681	2.6812
H13	3.3368	4.6019	5.7160	6.0237	2.1978	3.3388	1.0916	2.2595	6.2526	6.9053	2.6812	4.3681		2.6990
H14	3.3368	4.6019	6.0237	5.7160	3.3388	2.1978	2.2595	1.0916	6.9053	6.2526	4.3681	2.6812	2.6990

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.324	C1	C2	C4	152.324
C1	C5	C7	107.377	C1	C5	H11	124.860
C1	C6	C8	107.377	C1	C6	H12	124.860
C2	C1	C5	126.350	C2	C1	C6	126.350
C2	C3	C4	62.324	C2	C3	H9	149.513
C2	C4	C3	62.324	C2	C4	H10	149.513
C3	C2	C4	55.352	C3	C4	H10	148.163
C4	C3	H9	148.163	C5	C1	C6	107.299
C5	C7	C8	108.974	C5	C7	H13	126.134
C6	C8	C7	108.974	C6	C8	H14	126.134
C7	C5	H11	127.763	C7	C8	H14	124.892
C8	C6	H12	127.763	C8	C7	H13	124.892

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: LSDA/6-31G

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	-0.107
2	C	-0.158
3	C	-0.065
4	C	-0.065
5	C	-0.081
6	C	-0.081
7	C	-0.198
8	C	-0.198
9	H	0.211
10	H	0.211
11	H	0.133
12	H	0.133
13	H	0.133
14	H	0.133

<r²>	270.318
(<r²>)^1/2	16.441

All results from a given calculation for C8H6 (Calicene)

using model chemistry: LSDA/6-31G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)