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	hartrees
Energy at 0K	-305.289038
Energy at 298.15K	-305.293546
HF Energy	-304.548162
Nuclear repulsion energy	295.927097

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3314	3170	2.94
2	A₁	3228	3087	16.73
3	A₁	3199	3059	1.86
4	A₁	1828	1749	416.89
5	A₁	1568	1500	16.14
6	A₁	1515	1449	44.39
7	A₁	1401	1340	40.70
8	A₁	1190	1138	28.90
9	A₁	1115	1066	0.02
10	A₁	981	938	7.74
11	A₁	933	892	3.45
12	A₁	880	842	63.35
13	A₁	472	452	6.06
14	A₂	865	828	0.00
15	A₂	846	809	0.00
16	A₂	691	661	0.00
17	A₂	571	546	0.00
18	A₂	226	216	0.00
19	B₁	885	847	0.44
20	B₁	713	682	120.66
21	B₁	624	597	51.56
22	B₁	583	558	18.42
23	B₁	366	350	5.43
24	B₁	122	117	5.31
25	B₂	3272	3130	2.85
26	B₂	3215	3075	21.39
27	B₂	3192	3053	0.09
28	B₂	1593	1524	0.23
29	B₂	1350	1292	0.47
30	B₂	1196	1144	0.00
31	B₂	1135	1085	20.44
32	B₂	1126	1077	0.25
33	B₂	905	866	3.39
34	B₂	857	820	0.63
35	B₂	487	466	2.12
36	B₂	153	146	1.17

Atom	y (Å)	z (Å)
C1	0.000	-0.034
C2	0.000	1.301
C3	0.669	2.613
C4	-0.669	2.613
C5	1.191	-0.933
C6	-1.191	-0.933
C7	0.748	-2.225
C8	-0.748	-2.225
H9	1.587	3.175
H10	-1.587	3.175
H11	2.220	-0.586
H12	-2.220	-0.586
H13	1.362	-3.121
H14	-1.362	-3.121

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3349	2.7302	2.7302	1.4925	1.4925	2.3154	2.3154	3.5803	3.5803	2.2877	2.2877	3.3741	3.3741
C2	1.3349		1.4728	1.4728	2.5320	2.5320	3.6045	3.6045	2.4562	2.4562	2.9140	2.9140	4.6269	4.6269
C3	2.7302	1.4728		1.3378	3.5848	4.0046	4.8388	5.0415	1.0769	2.3253	3.5559	4.3109	5.7759	6.0831
C4	2.7302	1.4728	1.3378		4.0046	3.5848	5.0415	4.8388	2.3253	1.0769	4.3109	3.5559	6.0831	5.7759
C5	1.4925	2.5320	3.5848	4.0046		2.3818	1.3653	2.3300	4.1278	4.9599	1.0860	3.4284	2.1943	3.3616
C6	1.4925	2.5320	4.0046	3.5848	2.3818		2.3300	1.3653	4.9599	4.1278	3.4284	1.0860	3.3616	2.1943
C7	2.3154	3.6045	4.8388	5.0415	1.3653	2.3300		1.4967	5.4650	5.8838	2.2023	3.3905	1.0858	2.2923
C8	2.3154	3.6045	5.0415	4.8388	2.3300	1.3653	1.4967		5.8838	5.4650	3.3905	2.2023	2.2923	1.0858
H9	3.5803	2.4562	1.0769	2.3253	4.1278	4.9599	5.4650	5.8838		3.1750	3.8146	5.3524	6.3004	6.9527
H10	3.5803	2.4562	2.3253	1.0769	4.9599	4.1278	5.8838	5.4650	3.1750		5.3524	3.8146	6.9527	6.3004
H11	2.2877	2.9140	3.5559	4.3109	1.0860	3.4284	2.2023	3.3905	3.8146	5.3524		4.4399	2.6759	4.3875
H12	2.2877	2.9140	4.3109	3.5559	3.4284	1.0860	3.3905	2.2023	5.3524	3.8146	4.4399		4.3875	2.6759
H13	3.3741	4.6269	5.7759	6.0831	2.1943	3.3616	1.0858	2.2923	6.3004	6.9527	2.6759	4.3875		2.7230
H14	3.3741	4.6269	6.0831	5.7759	3.3616	2.1943	2.2923	1.0858	6.9527	6.3004	4.3875	2.6759	2.7230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.989	C1	C2	C4	152.989
C1	C5	C7	108.155	C1	C5	H11	124.307
C1	C6	C8	108.155	C1	C6	H12	124.307
C2	C1	C5	127.067	C2	C1	C6	127.067
C2	C3	C4	62.989	C2	C3	H9	148.473
C2	C4	C3	62.989	C2	C4	H10	148.473
C3	C2	C4	54.022	C3	C4	H10	148.538
C4	C3	H9	148.538	C5	C1	C6	105.866
C5	C7	C8	108.912	C5	C7	H13	126.705
C6	C8	C7	108.912	C6	C8	H14	126.705
C7	C5	H11	127.538	C7	C8	H14	124.383
C8	C6	H12	127.538	C8	C7	H13	124.383

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CCD/3-21G*

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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All results from a given calculation for C8H6 (Calicene)

using model chemistry: CCD/3-21G*

States and conformations

All results from a given calculation for C₈H₆ (Calicene)