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	hartrees
Energy at 0K	-306.747706
Energy at 298.15K	-306.752518
HF Energy	-306.160016
Nuclear repulsion energy	298.403889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3436	3213	7.56
2	A₁	3331	3115	26.47
3	A₁	3299	3085	3.64
4	A₁	1895	1772	672.25
5	A₁	1636	1530	91.75
6	A₁	1585	1482	152.28
7	A₁	1476	1380	100.30
8	A₁	1260	1179	30.52
9	A₁	1153	1078	9.35
10	A₁	1055	987	18.76
11	A₁	1004	939	2.23
12	A₁	926	866	76.83
13	A₁	505	472	2.14
14	A₂	901	843	0.00
15	A₂	893	835	0.00
16	A₂	725	678	0.00
17	A₂	599	560	0.00
18	A₂	223	209	0.00
19	B₁	919	859	0.43
20	B₁	747	699	146.14
21	B₁	660	618	49.96
22	B₁	609	569	16.73
23	B₁	367	344	3.98
24	B₁	136	128	5.33
25	B₂	3392	3172	6.46
26	B₂	3317	3102	36.21
27	B₂	3291	3078	0.12
28	B₂	1676	1568	0.17
29	B₂	1417	1325	0.00
30	B₂	1297	1213	1.30
31	B₂	1191	1114	18.16
32	B₂	1172	1096	5.72
33	B₂	999	934	3.99
34	B₂	889	831	1.67
35	B₂	519	485	1.15
36	B₂	158	148	1.46

Atom	y (Å)	z (Å)
C1	0.000	-0.040
C2	0.000	1.303
C3	0.667	2.588
C4	-0.667	2.588
C5	1.177	-0.921
C6	-1.177	-0.921
C7	0.736	-2.210
C8	-0.736	-2.210
H9	1.580	3.150
H10	-1.580	3.150
H11	2.203	-0.581
H12	-2.203	-0.581
H13	1.350	-3.099
H14	-1.350	-3.099

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3435	2.7119	2.7119	1.4703	1.4703	2.2910	2.2910	3.5603	3.5603	2.2683	2.2683	3.3432	3.3432
C2	1.3435		1.4478	1.4478	2.5168	2.5168	3.5894	3.5894	2.4307	2.4307	2.8987	2.8987	4.6043	4.6043
C3	2.7119	1.4478		1.3332	3.5468	3.9646	4.7989	4.9991	1.0726	2.3161	3.5220	4.2753	5.7280	6.0341
C4	2.7119	1.4478	1.3332		3.9646	3.5468	4.9991	4.7989	2.3161	1.0726	4.2753	3.5220	6.0341	5.7280
C5	1.4703	2.5168	3.5468	3.9646		2.3540	1.3621	2.3062	4.0914	4.9173	1.0809	3.3971	2.1841	3.3359
C6	1.4703	2.5168	3.9646	3.5468	2.3540		2.3062	1.3621	4.9173	4.0914	3.3971	1.0809	3.3359	2.1841
C7	2.2910	3.5894	4.7989	4.9991	1.3621	2.3062		1.4711	5.4262	5.8390	2.1926	3.3599	1.0806	2.2674
C8	2.2910	3.5894	4.9991	4.7989	2.3062	1.3621	1.4711		5.8390	5.4262	3.3599	2.1926	2.2674	1.0806
H9	3.5603	2.4307	1.0726	2.3161	4.0914	4.9173	5.4262	5.8390		3.1607	3.7825	5.3134	6.2529	6.9019
H10	3.5603	2.4307	2.3161	1.0726	4.9173	4.0914	5.8390	5.4262	3.1607		5.3134	3.7825	6.9019	6.2529
H11	2.2683	2.8987	3.5220	4.2753	1.0809	3.3971	2.1926	3.3599	3.7825	5.3134		4.4058	2.6582	4.3550
H12	2.2683	2.8987	4.2753	3.5220	3.3971	1.0809	3.3599	2.1926	5.3134	3.7825	4.4058		4.3550	2.6582
H13	3.3432	4.6043	5.7280	6.0341	2.1841	3.3359	1.0806	2.2674	6.2529	6.9019	2.6582	4.3550		2.7009
H14	3.3432	4.6043	6.0341	5.7280	3.3359	2.1841	2.2674	1.0806	6.9019	6.2529	4.3550	2.6582	2.7009

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.586	C1	C2	C4	152.586
C1	C5	C7	107.907	C1	C5	H11	124.817
C1	C6	C8	107.907	C1	C6	H12	124.817
C2	C1	C5	126.818	C2	C1	C6	126.818
C2	C3	C4	62.586	C2	C3	H9	148.990
C2	C4	C3	62.586	C2	C4	H10	148.990
C3	C2	C4	54.827	C3	C4	H10	148.423
C4	C3	H9	148.423	C5	C1	C6	106.364
C5	C7	C8	108.911	C5	C7	H13	126.407
C6	C8	C7	108.911	C6	C8	H14	126.407
C7	C5	H11	127.277	C7	C8	H14	124.682
C8	C6	H12	127.277	C8	C7	H13	124.682

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CID/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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All results from a given calculation for C8H6 (Calicene)

using model chemistry: CID/6-31G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)