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	hartrees
Energy at 0K	-308.272935
Energy at 298.15K	-308.277754
HF Energy	-308.272935
Nuclear repulsion energy	301.755949

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3325	3182	15.05
2	A₁	3262	3121	8.63
3	A₁	3239	3099	7.27
4	A₁	1844	1764	576.54
5	A₁	1609	1539	132.92
6	A₁	1511	1446	107.41
7	A₁	1421	1360	109.23
8	A₁	1238	1185	22.19
9	A₁	1083	1036	13.81
10	A₁	1037	993	9.68
11	A₁	954	913	17.83
12	A₁	892	853	38.92
13	A₁	494	473	0.02
14	A₂	938	897	0.00
15	A₂	919	880	0.00
16	A₂	709	678	0.00
17	A₂	592	567	0.00
18	A₂	212	203	0.00
19	B₁	897	858	0.01
20	B₁	759	726	83.14
21	B₁	733	701	61.06
22	B₁	625	598	8.84
23	B₁	438	419	10.33
24	B₁	130	124	6.17
25	B₂	3284	3143	6.97
26	B₂	3255	3114	19.25
27	B₂	3228	3089	2.39
28	B₂	1600	1531	1.14
29	B₂	1356	1297	0.63
30	B₂	1237	1184	3.14
31	B₂	1138	1089	12.51
32	B₂	1103	1055	10.69
33	B₂	966	925	8.81
34	B₂	834	798	1.65
35	B₂	499	477	0.82
36	B₂	148	142	1.94

Atom	y (Å)	z (Å)
C1	0.000	-0.045
C2	0.000	1.299
C3	0.658	2.552
C4	-0.658	2.552
C5	1.163	-0.905
C6	-1.163	-0.905
C7	0.722	-2.188
C8	-0.722	-2.188
H9	1.574	3.115
H10	-1.574	3.115
H11	2.187	-0.565
H12	-2.187	-0.565
H13	1.340	-3.072
H14	-1.340	-3.072

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3443	2.6791	2.6791	1.4467	1.4467	2.2609	2.2609	3.5306	3.5306	2.2478	2.2478	3.3103	3.3103
C2	1.3443		1.4151	1.4151	2.4924	2.4924	3.5608	3.5608	2.4031	2.4031	2.8737	2.8737	4.5721	4.5721
C3	2.6791	1.4151		1.3166	3.4936	3.9075	4.7400	4.9365	1.0750	2.3021	3.4718	4.2203	5.6651	5.9684
C4	2.6791	1.4151	1.3166		3.9075	3.4936	4.9365	4.7400	2.3021	1.0750	4.2203	3.4718	5.9684	5.6651
C5	1.4467	2.4924	3.4936	3.9075		2.3269	1.3566	2.2804	4.0411	4.8636	1.0782	3.3674	2.1743	3.3112
C6	1.4467	2.4924	3.9075	3.4936	2.3269		2.2804	1.3566	4.8636	4.0411	3.3674	1.0782	3.3112	2.1743
C7	2.2609	3.5608	4.7400	4.9365	1.3566	2.2804		1.4439	5.3709	5.7786	2.1858	3.3306	1.0790	2.2438
C8	2.2609	3.5608	4.9365	4.7400	2.2804	1.3566	1.4439		5.7786	5.3709	3.3306	2.1858	2.2438	1.0790
H9	3.5306	2.4031	1.0750	2.3021	4.0411	4.8636	5.3709	5.7786		3.1476	3.7313	5.2620	6.1917	6.8392
H10	3.5306	2.4031	2.3021	1.0750	4.8636	4.0411	5.7786	5.3709	3.1476		5.2620	3.7313	6.8392	6.1917
H11	2.2478	2.8737	3.4718	4.2203	1.0782	3.3674	2.1858	3.3306	3.7313	5.2620		4.3735	2.6458	4.3270
H12	2.2478	2.8737	4.2203	3.4718	3.3674	1.0782	3.3306	2.1858	5.2620	3.7313	4.3735		4.3270	2.6458
H13	3.3103	4.5721	5.6651	5.9684	2.1743	3.3112	1.0790	2.2438	6.1917	6.8392	2.6458	4.3270		2.6803
H14	3.3103	4.5721	5.9684	5.6651	3.3112	2.1743	2.2438	1.0790	6.8392	6.1917	4.3270	2.6458	2.6803

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.277	C1	C2	C4	152.277
C1	C5	C7	107.473	C1	C5	H11	125.174
C1	C6	C8	107.473	C1	C6	H12	125.174
C2	C1	C5	126.465	C2	C1	C6	126.465
C2	C3	C4	62.277	C2	C3	H9	149.331
C2	C4	C3	62.277	C2	C4	H10	149.331
C3	C2	C4	55.445	C3	C4	H10	148.391
C4	C3	H9	148.391	C5	C1	C6	107.069
C5	C7	C8	108.993	C5	C7	H13	126.052
C6	C8	C7	108.993	C6	C8	H14	126.052
C7	C5	H11	127.353	C7	C8	H14	124.955
C8	C6	H12	127.353	C8	C7	H13	124.955

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: B1B95/TZVP

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	0.078
2	C	0.099
3	C	-0.085
4	C	-0.085
5	C	-0.227
6	C	-0.227
7	C	-0.136
8	C	-0.136
9	H	0.159
10	H	0.159
11	H	0.101
12	H	0.101
13	H	0.100
14	H	0.100

<r²>	266.726
(<r²>)^1/2	16.332

All results from a given calculation for C8H6 (Calicene)

using model chemistry: B1B95/TZVP

States and conformations

All results from a given calculation for C₈H₆ (Calicene)