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	hartrees
Energy at 0K	-307.756726
Energy at 298.15K	-307.749224
HF Energy	-306.286639
Nuclear repulsion energy	301.399991

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3494	3494	11.93
2	A₁	3398	3398	25.66
3	A₁	3371	3371	8.59
4	A₁	1928	1928	785.05
5	A₁	1703	1703	208.61
6	A₁	1628	1628	313.62
7	A₁	1527	1527	229.82
8	A₁	1309	1309	25.26
9	A₁	1163	1163	21.41
10	A₁	1077	1077	22.55
11	A₁	1029	1029	4.05
12	A₁	944	944	99.03
13	A₁	521	521	0.43
14	A₂	1028	1028	0.00
15	A₂	1021	1021	0.00
16	A₂	795	795	0.00
17	A₂	639	639	0.00
18	A₂	234	234	0.00
19	B₁	1010	1010	0.04
20	B₁	841	841	65.58
21	B₁	821	821	70.80
22	B₁	670	670	8.25
23	B₁	493	493	7.40
24	B₁	146	146	6.02
25	B₂	3452	3452	4.85
26	B₂	3388	3388	46.80
27	B₂	3361	3361	0.86
28	B₂	1747	1747	0.01
29	B₂	1466	1466	1.11
30	B₂	1332	1332	3.54
31	B₂	1244	1244	19.23
32	B₂	1193	1193	6.40
33	B₂	1061	1061	4.73
34	B₂	892	892	2.65
35	B₂	535	535	0.74
36	B₂	161	161	1.94

Atom	y (Å)	z (Å)
C1	0.000	-0.039
C2	0.000	1.299
C3	0.652	2.564
C4	-0.652	2.564
C5	1.163	-0.919
C6	-1.163	-0.919
C7	0.734	-2.184
C8	-0.734	-2.184
H9	1.581	3.097
H10	-1.581	3.097
H11	2.182	-0.572
H12	-2.182	-0.572
H13	1.335	-3.075
H14	-1.335	-3.075

	C1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14
C1		1.3375	2.6838	2.6838	1.4586	1.4586	2.2672	2.2672	3.5115	3.5115	2.2462	2.2462	3.3166	3.3166
C2	1.3375		1.4240	1.4240	2.5039	2.5039	3.5592	3.5592	2.3942	2.3942	2.8742	2.8742	4.5728	4.5728
C3	2.6838	1.4240		1.3048	3.5202	3.9279	4.7490	4.9467	1.0703	2.2959	3.4897	4.2275	5.6804	5.9793
C4	2.6838	1.4240	1.3048		3.9279	3.5202	4.9467	4.7490	2.2959	1.0703	4.2275	3.4897	5.9793	5.6804
C5	1.4586	2.5039	3.5202	3.9279		2.3269	1.3362	2.2809	4.0367	4.8634	1.0758	3.3633	2.1630	3.3006
C6	1.4586	2.5039	3.9279	3.5202	2.3269		2.2809	1.3362	4.8634	4.0367	3.3633	1.0758	3.3006	2.1630
C7	2.2672	3.5592	4.7490	4.9467	1.3362	2.2809		1.4685	5.3479	5.7658	2.1665	3.3320	1.0747	2.2533
C8	2.2672	3.5592	4.9467	4.7490	2.2809	1.3362	1.4685		5.7658	5.3479	3.3320	2.1665	2.2533	1.0747
H9	3.5115	2.3942	1.0703	2.2959	4.0367	4.8634	5.3479	5.7658		3.1621	3.7176	5.2554	6.1762	6.8257
H10	3.5115	2.3942	2.2959	1.0703	4.8634	4.0367	5.7658	5.3479	3.1621		5.2554	3.7176	6.8257	6.1762
H11	2.2462	2.8742	3.4897	4.2275	1.0758	3.3633	2.1665	3.3320	3.7176	5.2554		4.3639	2.6419	4.3169
H12	2.2462	2.8742	4.2275	3.4897	3.3633	1.0758	3.3320	2.1665	5.2554	3.7176	4.3639		4.3169	2.6419
H13	3.3166	4.5728	5.6804	5.9793	2.1630	3.3006	1.0747	2.2533	6.1762	6.8257	2.6419	4.3169		2.6710
H14	3.3166	4.5728	5.9793	5.6804	3.3006	2.1630	2.2533	1.0747	6.8257	6.1762	4.3169	2.6419	2.6710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	152.733	C1	C2	C4	152.733
C1	C5	C7	108.357	C1	C5	H11	124.125
C1	C6	C8	108.357	C1	C6	H12	124.125
C2	C1	C5	127.092	C2	C1	C6	127.092
C2	C3	C4	62.733	C2	C3	H9	147.081
C2	C4	C3	62.733	C2	C4	H10	147.081
C3	C2	C4	54.534	C3	C4	H10	150.187
C4	C3	H9	150.187	C5	C1	C6	105.816
C5	C7	C8	108.735	C5	C7	H13	127.249
C6	C8	C7	108.735	C6	C8	H14	127.249
C7	C5	H11	127.518	C7	C8	H14	124.016
C8	C6	H12	127.518	C8	C7	H13	124.016

All results from a given calculation for C₈H₆ (Calicene)

using model chemistry: CBS-Q

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: CBS-Q

States and conformations

All results from a given calculation for C₈H₆ (Calicene)