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	hartrees
Energy at 0K	-232.389787
Energy at 298.15K	-232.398379
HF Energy	-231.718449
Nuclear repulsion energy	220.978990

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3182	2946	0.00
2	A_g	1884	1744	0.00
3	A_g	1593	1475	0.00
4	A_g	1300	1204	0.00
5	A_g	937	868	0.00
6	A_g	719	665	0.00
7	A_u	3218	2980	0.00
8	A_u	1224	1133	0.00
9	A_u	1063	984	0.00
10	A_u	224	208	0.00
11	B_1g	3170	2935	0.00
12	B_1g	1571	1454	0.00
13	B_1g	1384	1282	0.00
14	B_1g	1223	1133	0.00
15	B_1g	842	780	0.00
16	B_1u	3233	2993	119.12
17	B_1u	1159	1073	2.46
18	B_1u	873	808	0.02
19	B_1u	112	103	14.49
20	B_2g	3234	2994	0.00
21	B_2g	1112	1030	0.00
22	B_2g	803	744	0.00
23	B_2u	3172	2937	94.89
24	B_2u	1573	1456	0.14
25	B_2u	1307	1210	18.20
26	B_2u	977	904	0.96
27	B_2u	425	393	6.32
28	B_3g	3220	2981	0.00
29	B_3g	1241	1149	0.00
30	B_3g	1125	1041	0.00
31	B_3g	400	370	0.00
32	B_3u	3176	2940	143.67
33	B_3u	1592	1474	6.21
34	B_3u	1347	1247	4.22
35	B_3u	1291	1195	0.05
36	B_3u	882	816	0.27

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.654	0.000
C2	0.000	-0.654	0.000
C3	1.517	-0.797	0.000
C4	1.517	0.797	0.000
C5	-1.517	0.797	0.000
C6	-1.517	-0.797	0.000
H7	-1.965	-1.247	0.885
H8	-1.965	-1.247	-0.885
H9	-1.965	1.247	0.885
H10	-1.965	1.247	-0.885
H11	1.965	-1.247	0.885
H12	1.965	-1.247	-0.885
H13	1.965	1.247	0.885
H14	1.965	1.247	-0.885

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3078	2.0988	1.5237	1.5237	2.0988	2.8737	2.8737	2.2355	2.2355	2.8737	2.8737	2.2355	2.2355
C2	1.3078		1.5237	2.0988	2.0988	1.5237	2.2355	2.2355	2.8737	2.8737	2.2355	2.2355	2.8737	2.8737
C3	2.0988	1.5237		1.5931	3.4268	3.0340	3.6212	3.6212	4.1334	4.1334	1.0896	1.0896	2.2713	2.2713
C4	1.5237	2.0988	1.5931		3.0340	3.4268	4.1334	4.1334	3.6212	3.6212	2.2713	2.2713	1.0896	1.0896
C5	1.5237	2.0988	3.4268	3.0340		1.5931	2.2713	2.2713	1.0896	1.0896	4.1334	4.1334	3.6212	3.6212
C6	2.0988	1.5237	3.0340	3.4268	1.5931		1.0896	1.0896	2.2713	2.2713	3.6212	3.6212	4.1334	4.1334
H7	2.8737	2.2355	3.6212	4.1334	2.2713	1.0896		1.7704	2.4930	3.0577	3.9308	4.3111	4.6547	4.9801
H8	2.8737	2.2355	3.6212	4.1334	2.2713	1.0896	1.7704		3.0577	2.4930	4.3111	3.9308	4.9801	4.6547
H9	2.2355	2.8737	4.1334	3.6212	1.0896	2.2713	2.4930	3.0577		1.7704	4.6547	4.9801	3.9308	4.3111
H10	2.2355	2.8737	4.1334	3.6212	1.0896	2.2713	3.0577	2.4930	1.7704		4.9801	4.6547	4.3111	3.9308
H11	2.8737	2.2355	1.0896	2.2713	4.1334	3.6212	3.9308	4.3111	4.6547	4.9801		1.7704	2.4930	3.0577
H12	2.8737	2.2355	1.0896	2.2713	4.1334	3.6212	4.3111	3.9308	4.9801	4.6547	1.7704		3.0577	2.4930
H13	2.2355	2.8737	2.2713	1.0896	3.6212	4.1334	4.6547	4.9801	3.9308	4.3111	2.4930	3.0577		1.7704
H14	2.2355	2.8737	2.2713	1.0896	3.6212	4.1334	4.9801	4.6547	4.3111	3.9308	3.0577	2.4930	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.372	C1	C2	C6	95.372
C1	C4	C3	84.628	C1	C4	H13	116.643
C1	C4	H14	116.643	C1	C5	C6	84.628
C1	C5	H9	116.643	C1	C5	H10	116.643
C2	C1	C4	95.372	C2	C1	C5	95.372
C2	C3	C4	84.628	C2	C3	H11	116.643
C2	C3	H12	116.643	C2	C6	C5	84.628
C2	C6	H7	116.643	C2	C6	H8	116.643
C3	C2	C6	169.256	C3	C4	H13	114.391
C3	C4	H14	114.391	C4	C1	C5	169.256
C4	C3	H11	114.391	C4	C3	H12	114.391
C5	C6	H7	114.391	C5	C6	H8	114.391
C6	C5	H9	114.391	C6	C5	H10	114.391
H7	C6	H8	108.672	H9	C5	H10	108.672
H11	C3	H12	108.672	H13	C4	H14	108.672

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

using model chemistry: CISD/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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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/6-31G*

States and conformations

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