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	hartrees
Energy at 0K	-308.312718
Energy at 298.15K	-308.317561
HF Energy	-308.312718
Nuclear repulsion energy	300.821477

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3319	3175	12.81
2	A₁	3255	3114	11.22
3	A₁	3232	3092	8.51
4	A₁	1842	1762	562.93
5	A₁	1599	1529	123.48
6	A₁	1510	1445	97.10
7	A₁	1418	1357	106.34
8	A₁	1235	1181	23.78
9	A₁	1080	1033	12.94
10	A₁	1035	990	9.47
11	A₁	952	911	18.34
12	A₁	893	854	36.03
13	A₁	494	473	0.03
14	A₂	940	899	0.00
15	A₂	923	883	0.00
16	A₂	707	676	0.00
17	A₂	598	572	0.00
18	A₂	212	203	0.00
19	B₁	901	862	0.00
20	B₁	764	731	63.19
21	B₁	741	708	80.29
22	B₁	636	608	10.09
23	B₁	443	424	9.93
24	B₁	137	131	7.04
25	B₂	3278	3136	5.65
26	B₂	3248	3107	23.18
27	B₂	3221	3081	2.38
28	B₂	1599	1530	0.47
29	B₂	1356	1297	0.54
30	B₂	1234	1181	2.63
31	B₂	1127	1078	14.04
32	B₂	1099	1052	10.18
33	B₂	959	918	8.64
34	B₂	838	802	1.58
35	B₂	498	476	0.94
36	B₂	148	142	1.99

Atom	y (Å)	z (Å)
C1	0.000	-0.046
C2	0.000	1.302
C3	0.661	2.561
C4	-0.661	2.561
C5	1.167	-0.908
C6	-1.167	-0.908
C7	0.725	-2.194
C8	-0.725	-2.194
H9	1.578	3.126
H10	-1.578	3.126
H11	2.192	-0.567
H12	-2.192	-0.567
H13	1.344	-3.080
H14	-1.344	-3.080

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3481	2.6894	2.6894	1.4505	1.4505	2.2669	2.2669	3.5425	3.5425	2.2530	2.2530	3.3187	3.3187
C2	1.3481		1.4217	1.4217	2.4990	2.4990	3.5704	3.5704	2.4114	2.4114	2.8804	2.8804	4.5839	4.5839
C3	2.6894	1.4217		1.3217	3.5053	3.9207	4.7554	4.9527	1.0770	2.3089	3.4821	4.2332	5.6824	5.9869
C4	2.6894	1.4217	1.3217		3.9207	3.5053	4.9527	4.7554	2.3089	1.0770	4.2332	3.4821	5.9869	5.6824
C5	1.4505	2.4990	3.5053	3.9207		2.3337	1.3603	2.2874	4.0542	4.8787	1.0805	3.3762	2.1798	3.3205
C6	1.4505	2.4990	3.9207	3.5053	2.3337		2.2874	1.3603	4.8787	4.0542	3.3762	1.0805	3.3205	2.1798
C7	2.2669	3.5704	4.7554	4.9527	1.3603	2.2874		1.4491	5.3877	5.7966	2.1915	3.3400	1.0814	2.2507
C8	2.2669	3.5704	4.9527	4.7554	2.2874	1.3603	1.4491		5.7966	5.3877	3.3400	2.1915	2.2507	1.0814
H9	3.5425	2.4114	1.0770	2.3089	4.0542	4.8787	5.3877	5.7966		3.1559	3.7428	5.2768	6.2102	6.8595
H10	3.5425	2.4114	2.3089	1.0770	4.8787	4.0542	5.7966	5.3877	3.1559		5.2768	3.7428	6.8595	6.2102
H11	2.2530	2.8804	3.4821	4.2332	1.0805	3.3762	2.1915	3.3400	3.7428	5.2768		4.3841	2.6528	4.3388
H12	2.2530	2.8804	4.2332	3.4821	3.3762	1.0805	3.3400	2.1915	5.2768	3.7428	4.3841		4.3388	2.6528
H13	3.3187	4.5839	5.6824	5.9869	2.1798	3.3205	1.0814	2.2507	6.2102	6.8595	2.6528	4.3388		2.6887
H14	3.3187	4.5839	5.9869	5.6824	3.3205	2.1798	2.2507	1.0814	6.8595	6.2102	4.3388	2.6528	2.6887

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.301	C1	C2	C4	152.301
C1	C5	C7	107.469	C1	C5	H11	125.148
C1	C6	C8	107.469	C1	C6	H12	125.148
C2	C1	C5	126.444	C2	C1	C6	126.444
C2	C3	C4	62.301	C2	C3	H9	149.324
C2	C4	C3	62.301	C2	C4	H10	149.324
C3	C2	C4	55.399	C3	C4	H10	148.376
C4	C3	H9	148.376	C5	C1	C6	107.112
C5	C7	C8	108.975	C5	C7	H13	126.057
C6	C8	C7	108.975	C6	C8	H14	126.057
C7	C5	H11	127.383	C7	C8	H14	124.968
C8	C6	H12	127.383	C8	C7	H13	124.968

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: mPW1PW91/6-311G**

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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Number	Element	Mulliken
1	C	-0.207
2	C	0.180
3	C	-0.044
4	C	-0.044
5	C	-0.103
6	C	-0.103
7	C	-0.121
8	C	-0.121
9	H	0.125
10	H	0.125
11	H	0.075
12	H	0.075
13	H	0.083
14	H	0.083

<r²>	268.020
(<r²>)^1/2	16.371

All results from a given calculation for C8H6 (Calicene)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for C₈H₆ (Calicene)