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	hartrees
Energy at 0K	-233.069628
Energy at 298.15K	-233.078000
HF Energy	-233.069628
Nuclear repulsion energy	220.492218

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3071	2932	0.00
2	A_g	1785	1704	0.00
3	A_g	1485	1418	0.00
4	A_g	1211	1157	0.00
5	A_g	896	855	0.00
6	A_g	694	662	0.00
7	A_u	3113	2973	0.00
8	A_u	1148	1096	0.00
9	A_u	1000	955	0.00
10	A_u	216	206	0.00
11	B_1g	3062	2924	0.00
12	B_1g	1464	1398	0.00
13	B_1g	1312	1253	0.00
14	B_1g	1162	1109	0.00
15	B_1g	804	768	0.00
16	B_1u	3126	2985	97.06
17	B_1u	1093	1044	2.97
18	B_1u	824	787	0.00
19	B_1u	86	82	17.74
20	B_2g	3128	2986	0.00
21	B_2g	1056	1008	0.00
22	B_2g	751	717	0.00
23	B_2u	3064	2926	105.71
24	B_2u	1467	1401	0.47
25	B_2u	1225	1170	23.29
26	B_2u	921	879	0.85
27	B_2u	414	395	7.93
28	B_3g	3115	2974	0.00
29	B_3g	1172	1119	0.00
30	B_3g	1060	1012	0.00
31	B_3g	404	386	0.00
32	B_3u	3066	2927	174.67
33	B_3u	1486	1419	1.83
34	B_3u	1296	1237	0.52
35	B_3u	1205	1150	0.66
36	B_3u	843	805	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.659	0.000
C2	0.000	-0.659	0.000
C3	1.517	-0.800	0.000
C4	1.517	0.800	0.000
C5	-1.517	0.800	0.000
C6	-1.517	-0.800	0.000
H7	-1.968	-1.251	0.891
H8	-1.968	-1.251	-0.891
H9	-1.968	1.251	0.891
H10	-1.968	1.251	-0.891
H11	1.968	-1.251	0.891
H12	1.968	-1.251	-0.891
H13	1.968	1.251	0.891
H14	1.968	1.251	-0.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3176	2.1047	1.5240	1.5240	2.1047	2.8835	2.8835	2.2401	2.2401	2.8835	2.8835	2.2401	2.2401
C2	1.3176		1.5240	2.1047	2.1047	1.5240	2.2401	2.2401	2.8835	2.8835	2.2401	2.2401	2.8835	2.8835
C3	2.1047	1.5240		1.5992	3.4305	3.0350	3.6259	3.6259	4.1410	4.1410	1.0958	1.0958	2.2807	2.2807
C4	1.5240	2.1047	1.5992		3.0350	3.4305	4.1410	4.1410	3.6259	3.6259	2.2807	2.2807	1.0958	1.0958
C5	1.5240	2.1047	3.4305	3.0350		1.5992	2.2807	2.2807	1.0958	1.0958	4.1410	4.1410	3.6259	3.6259
C6	2.1047	1.5240	3.0350	3.4305	1.5992		1.0958	1.0958	2.2807	2.2807	3.6259	3.6259	4.1410	4.1410
H7	2.8835	2.2401	3.6259	4.1410	2.2807	1.0958		1.7822	2.5017	3.0716	3.9363	4.3210	4.6640	4.9929
H8	2.8835	2.2401	3.6259	4.1410	2.2807	1.0958	1.7822		3.0716	2.5017	4.3210	3.9363	4.9929	4.6640
H9	2.2401	2.8835	4.1410	3.6259	1.0958	2.2807	2.5017	3.0716		1.7822	4.6640	4.9929	3.9363	4.3210
H10	2.2401	2.8835	4.1410	3.6259	1.0958	2.2807	3.0716	2.5017	1.7822		4.9929	4.6640	4.3210	3.9363
H11	2.8835	2.2401	1.0958	2.2807	4.1410	3.6259	3.9363	4.3210	4.6640	4.9929		1.7822	2.5017	3.0716
H12	2.8835	2.2401	1.0958	2.2807	4.1410	3.6259	4.3210	3.9363	4.9929	4.6640	1.7822		3.0716	2.5017
H13	2.2401	2.8835	2.2807	1.0958	3.6259	4.1410	4.6640	4.9929	3.9363	4.3210	2.5017	3.0716		1.7822
H14	2.2401	2.8835	2.2807	1.0958	3.6259	4.1410	4.9929	4.6640	4.3210	3.9363	3.0716	2.5017	1.7822

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.301	C1	C2	C6	95.301
C1	C4	C3	84.699	C1	C4	H13	116.587
C1	C4	H14	116.587	C1	C5	C6	84.699
C1	C5	H9	116.587	C1	C5	H10	116.587
C2	C1	C4	95.301	C2	C1	C5	95.301
C2	C3	C4	84.699	C2	C3	H11	116.587
C2	C3	H12	116.587	C2	C6	C5	84.699
C2	C6	H7	116.587	C2	C6	H8	116.587
C3	C2	C6	169.399	C3	C4	H13	114.318
C3	C4	H14	114.318	C4	C1	C5	169.399
C4	C3	H11	114.318	C4	C3	H12	114.318
C5	C6	H7	114.318	C5	C6	H8	114.318
C6	C5	H9	114.318	C6	C5	H10	114.318
H7	C6	H8	108.818	H9	C5	H10	108.818
H11	C3	H12	108.818	H13	C4	H14	108.818

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

using model chemistry: HSEh1PBE/6-31+G**

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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Number	Element	Mulliken
1	C	0.481
2	C	0.481
3	C	-0.573
4	C	-0.573
5	C	-0.573
6	C	-0.573
7	H	0.166
8	H	0.166
9	H	0.166
10	H	0.166
11	H	0.166
12	H	0.166
13	H	0.166
14	H	0.166

<r²>	148.433
(<r²>)^1/2	12.183

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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