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	hartrees
Energy at 0K	-305.299453
Energy at 298.15K	-305.303958
HF Energy	-304.547279
Nuclear repulsion energy	295.552658

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3300	3199	2.82
2	A₁	3217	3118	17.14
3	A₁	3188	3090	1.76
4	A₁	1794	1739	405.35
5	A₁	1543	1496	15.08
6	A₁	1498	1452	39.96
7	A₁	1395	1352	40.66
8	A₁	1183	1147	25.48
9	A₁	1109	1075	0.03
10	A₁	976	946	7.12
11	A₁	927	899	2.54
12	A₁	877	850	58.85
13	A₁	469	454	4.63
14	A₂	865	838	0.00
15	A₂	839	813	0.00
16	A₂	695	673	0.00
17	A₂	570	552	0.00
18	A₂	222	215	0.00
19	B₁	883	856	0.29
20	B₁	716	694	116.02
21	B₁	627	608	52.75
22	B₁	584	566	18.55
23	B₁	366	354	4.73
24	B₁	124	120	5.35
25	B₂	3259	3159	2.73
26	B₂	3205	3106	22.42
27	B₂	3181	3083	0.14
28	B₂	1575	1526	0.01
29	B₂	1344	1302	0.14
30	B₂	1189	1152	0.11
31	B₂	1127	1093	21.79
32	B₂	1120	1085	1.41
33	B₂	886	859	1.80
34	B₂	855	829	0.60
35	B₂	482	467	1.57
36	B₂	151	146	1.21

Atom	y (Å)	z (Å)
C1	0.000	-0.035
C2	0.000	1.304
C3	0.671	2.617
C4	-0.671	2.617
C5	1.191	-0.934
C6	-1.191	-0.934
C7	0.749	-2.229
C8	-0.749	-2.229
H9	1.590	3.179
H10	-1.590	3.179
H11	2.220	-0.586
H12	-2.220	-0.586
H13	1.363	-3.125
H14	-1.363	-3.125

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3394	2.7359	2.7359	1.4920	1.4920	2.3177	2.3177	3.5864	3.5864	2.2878	2.2878	3.3766	3.3766
C2	1.3394		1.4743	1.4743	2.5352	2.5352	3.6112	3.6112	2.4586	2.4586	2.9162	2.9162	4.6337	4.6337
C3	2.7359	1.4743		1.3413	3.5889	4.0094	4.8463	5.0494	1.0776	2.3295	3.5586	4.3152	5.7832	6.0912
C4	2.7359	1.4743	1.3413		4.0094	3.5889	5.0494	4.8463	2.3295	1.0776	4.3152	3.5586	6.0912	5.7832
C5	1.4920	2.5352	3.5889	4.0094		2.3821	1.3682	2.3323	4.1326	4.9652	1.0865	3.4292	2.1974	3.3649
C6	1.4920	2.5352	4.0094	3.5889	2.3821		2.3323	1.3682	4.9652	4.1326	3.4292	1.0865	3.3649	2.1974
C7	2.3177	3.6112	4.8463	5.0494	1.3682	2.3323		1.4977	5.4730	5.8921	2.2052	3.3932	1.0862	2.2941
C8	2.3177	3.6112	5.0494	4.8463	2.3323	1.3682	1.4977		5.8921	5.4730	3.3932	2.2052	2.2941	1.0862
H9	3.5864	2.4586	1.0776	2.3295	4.1326	4.9652	5.4730	5.8921		3.1798	3.8182	5.3572	6.3080	6.9613
H10	3.5864	2.4586	2.3295	1.0776	4.9652	4.1326	5.8921	5.4730	3.1798		5.3572	3.8182	6.9613	6.3080
H11	2.2878	2.9162	3.5586	4.3152	1.0865	3.4292	2.2052	3.3932	3.8182	5.3572		4.4409	2.6791	4.3914
H12	2.2878	2.9162	4.3152	3.5586	3.4292	1.0865	3.3932	2.2052	5.3572	3.8182	4.4409		4.3914	2.6791
H13	3.3766	4.6337	5.7832	6.0912	2.1974	3.3649	1.0862	2.2941	6.3080	6.9613	2.6791	4.3914		2.7261
H14	3.3766	4.6337	6.0912	5.7832	3.3649	2.1974	2.2941	1.0862	6.9613	6.3080	4.3914	2.6791	2.7261

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.942	C1	C2	C4	152.942
C1	C5	C7	108.176	C1	C5	H11	124.311
C1	C6	C8	108.176	C1	C6	H12	124.311
C2	C1	C5	127.033	C2	C1	C6	127.033
C2	C3	C4	62.942	C2	C3	H9	148.511
C2	C4	C3	62.942	C2	C4	H10	148.511
C3	C2	C4	54.115	C3	C4	H10	148.546
C4	C3	H9	148.546	C5	C1	C6	105.934
C5	C7	C8	108.857	C5	C7	H13	126.709
C6	C8	C7	108.857	C6	C8	H14	126.709
C7	C5	H11	127.513	C7	C8	H14	124.434
C8	C6	H12	127.513	C8	C7	H13	124.434

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: QCISD/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: QCISD/3-21G

States and conformations

All results from a given calculation for C₈H₆ (Calicene)