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	hartrees
Energy at 0K	-232.456954
Energy at 298.15K	-232.465524
Nuclear repulsion energy	220.738995

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3163	2927	0.00
2	A_g	1850	1712	0.00
3	A_g	1576	1459	0.00
4	A_g	1284	1188	0.00
5	A_g	932	862	0.00
6	A_g	712	659	0.00
7	A_u	3200	2961	0.00
8	A_u	1215	1125	0.00
9	A_u	1047	968	0.00
10	A_u	219	203	0.00
11	B_1g	3152	2916	0.00
12	B_1g	1553	1437	0.00
13	B_1g	1369	1266	0.00
14	B_1g	1206	1116	0.00
15	B_1g	837	774	0.00
16	B_1u	3216	2975	135.06
17	B_1u	1151	1065	2.95
18	B_1u	859	795	0.01
19	B_1u	116	107	16.78
20	B_2g	3216	2976	0.00
21	B_2g	1107	1025	0.00
22	B_2g	788	729	0.00
23	B_2u	3154	2918	104.52
24	B_2u	1555	1439	0.27
25	B_2u	1289	1193	21.31
26	B_2u	965	893	1.12
27	B_2u	418	387	7.47
28	B_3g	3201	2962	0.00
29	B_3g	1234	1142	0.00
30	B_3g	1104	1021	0.00
31	B_3g	388	359	0.00
32	B_3u	3158	2922	161.30
33	B_3u	1576	1458	2.58
34	B_3u	1340	1240	4.44
35	B_3u	1275	1180	0.88
36	B_3u	876	810	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.654	0.000
C2	0.000	-0.654	0.000
C3	1.520	-0.797	0.000
C4	1.520	0.797	0.000
C5	-1.520	0.797	0.000
C6	-1.520	-0.797	0.000
H7	-1.966	-1.247	0.885
H8	-1.966	-1.247	-0.885
H9	-1.966	1.247	0.885
H10	-1.966	1.247	-0.885
H11	1.966	-1.247	0.885
H12	1.966	-1.247	-0.885
H13	1.966	1.247	0.885
H14	1.966	1.247	-0.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3085	2.1020	1.5271	1.5271	2.1020	2.8747	2.8747	2.2362	2.2362	2.8747	2.8747	2.2362	2.2362
C2	1.3085		1.5271	2.1020	2.1020	1.5271	2.2362	2.2362	2.8747	2.8747	2.2362	2.2362	2.8747	2.8747
C3	2.1020	1.5271		1.5944	3.4334	3.0408	3.6251	3.6251	4.1374	4.1374	1.0884	1.0884	2.2718	2.2718
C4	1.5271	2.1020	1.5944		3.0408	3.4334	4.1374	4.1374	3.6251	3.6251	2.2718	2.2718	1.0884	1.0884
C5	1.5271	2.1020	3.4334	3.0408		1.5944	2.2718	2.2718	1.0884	1.0884	4.1374	4.1374	3.6251	3.6251
C6	2.1020	1.5271	3.0408	3.4334	1.5944		1.0884	1.0884	2.2718	2.2718	3.6251	3.6251	4.1374	4.1374
H7	2.8747	2.2362	3.6251	4.1374	2.2718	1.0884		1.7705	2.4940	3.0585	3.9322	4.3124	4.6564	4.9816
H8	2.8747	2.2362	3.6251	4.1374	2.2718	1.0884	1.7705		3.0585	2.4940	4.3124	3.9322	4.9816	4.6564
H9	2.2362	2.8747	4.1374	3.6251	1.0884	2.2718	2.4940	3.0585		1.7705	4.6564	4.9816	3.9322	4.3124
H10	2.2362	2.8747	4.1374	3.6251	1.0884	2.2718	3.0585	2.4940	1.7705		4.9816	4.6564	4.3124	3.9322
H11	2.8747	2.2362	1.0884	2.2718	4.1374	3.6251	3.9322	4.3124	4.6564	4.9816		1.7705	2.4940	3.0585
H12	2.8747	2.2362	1.0884	2.2718	4.1374	3.6251	4.3124	3.9322	4.9816	4.6564	1.7705		3.0585	2.4940
H13	2.2362	2.8747	2.2718	1.0884	3.6251	4.1374	4.6564	4.9816	3.9322	4.3124	2.4940	3.0585		1.7705
H14	2.2362	2.8747	2.2718	1.0884	3.6251	4.1374	4.9816	4.6564	4.3124	3.9322	3.0585	2.4940	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.371	C1	C2	C6	95.371
C1	C4	C3	84.629	C1	C4	H13	116.512
C1	C4	H14	116.512	C1	C5	C6	84.629
C1	C5	H9	116.512	C1	C5	H10	116.512
C2	C1	C4	95.371	C2	C1	C5	95.371
C2	C3	C4	84.629	C2	C3	H11	116.512
C2	C3	H12	116.512	C2	C6	C5	84.629
C2	C6	H7	116.512	C2	C6	H8	116.512
C3	C2	C6	169.258	C3	C4	H13	114.411
C3	C4	H14	114.411	C4	C1	C5	169.258
C4	C3	H11	114.411	C4	C3	H12	114.411
C5	C6	H7	114.411	C5	C6	H8	114.411
C6	C5	H9	114.411	C6	C5	H10	114.411
H7	C6	H8	108.845	H9	C5	H10	108.845
H11	C3	H12	108.845	H13	C4	H14	108.845

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: CISD/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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All results from a given calculation for C6H8 (Bicyclo[2.2.0]hex-1(4)-ene)

using model chemistry: CISD/6-311G*

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[2.2.0]hex-1(4)-ene)