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	hartrees
Energy at 0K	-233.002304
Energy at 298.15K	-233.010518
Nuclear repulsion energy	218.972812

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2987	2937	0.00
2	A_g	1719	1690	0.00
3	A_g	1460	1436	0.00
4	A_g	1174	1155	0.00
5	A_g	866	852	0.00
6	A_g	670	659	0.00
7	A_u	3023	2973	0.00
8	A_u	1117	1098	0.00
9	A_u	978	962	0.00
10	A_u	211	208	0.00
11	B_1g	2977	2928	0.00
12	B_1g	1444	1420	0.00
13	B_1g	1267	1247	0.00
14	B_1g	1124	1105	0.00
15	B_1g	780	767	0.00
16	B_1u	3038	2988	109.90
17	B_1u	1063	1045	0.68
18	B_1u	806	792	0.08
19	B_1u	92	91	12.86
20	B_2g	3038	2987	0.00
21	B_2g	1026	1009	0.00
22	B_2g	734	722	0.00
23	B_2u	2980	2931	98.24
24	B_2u	1447	1423	0.03
25	B_2u	1185	1166	19.88
26	B_2u	886	871	0.77
27	B_2u	405	398	5.75
28	B_3g	3025	2975	0.00
29	B_3g	1139	1120	0.00
30	B_3g	1029	1012	0.00
31	B_3g	390	384	0.00
32	B_3u	2980	2931	169.18
33	B_3u	1461	1437	5.00
34	B_3u	1256	1235	0.15
35	B_3u	1168	1149	0.01
36	B_3u	811	798	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.665	0.000
C2	0.000	-0.665	0.000
C3	1.525	-0.804	0.000
C4	1.525	0.804	0.000
C5	-1.525	0.804	0.000
C6	-1.525	-0.804	0.000
H7	-1.985	-1.258	0.897
H8	-1.985	-1.258	-0.897
H9	-1.985	1.258	0.897
H10	-1.985	1.258	-0.897
H11	1.985	-1.258	0.897
H12	1.985	-1.258	-0.897
H13	1.985	1.258	0.897
H14	1.985	1.258	-0.897

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3301	2.1177	1.5317	1.5317	2.1177	2.9057	2.9057	2.2573	2.2573	2.9057	2.9057	2.2573	2.2573
C2	1.3301		1.5317	2.1177	2.1177	1.5317	2.2573	2.2573	2.9057	2.9057	2.2573	2.2573	2.9057	2.9057
C3	2.1177	1.5317		1.6078	3.4486	3.0508	3.6513	3.6513	4.1688	4.1688	1.1054	1.1054	2.2954	2.2954
C4	1.5317	2.1177	1.6078		3.0508	3.4486	4.1688	4.1688	3.6513	3.6513	2.2954	2.2954	1.1054	1.1054
C5	1.5317	2.1177	3.4486	3.0508		1.6078	2.2954	2.2954	1.1054	1.1054	4.1688	4.1688	3.6513	3.6513
C6	2.1177	1.5317	3.0508	3.4486	1.6078		1.1054	1.1054	2.2954	2.2954	3.6513	3.6513	4.1688	4.1688
H7	2.9057	2.2573	3.6513	4.1688	2.2954	1.1054		1.7936	2.5169	3.0906	3.9695	4.3559	4.7002	5.0308
H8	2.9057	2.2573	3.6513	4.1688	2.2954	1.1054	1.7936		3.0906	2.5169	4.3559	3.9695	5.0308	4.7002
H9	2.2573	2.9057	4.1688	3.6513	1.1054	2.2954	2.5169	3.0906		1.7936	4.7002	5.0308	3.9695	4.3559
H10	2.2573	2.9057	4.1688	3.6513	1.1054	2.2954	3.0906	2.5169	1.7936		5.0308	4.7002	4.3559	3.9695
H11	2.9057	2.2573	1.1054	2.2954	4.1688	3.6513	3.9695	4.3559	4.7002	5.0308		1.7936	2.5169	3.0906
H12	2.9057	2.2573	1.1054	2.2954	4.1688	3.6513	4.3559	3.9695	5.0308	4.7002	1.7936		3.0906	2.5169
H13	2.2573	2.9057	2.2954	1.1054	3.6513	4.1688	4.7002	5.0308	3.9695	4.3559	2.5169	3.0906		1.7936
H14	2.2573	2.9057	2.2954	1.1054	3.6513	4.1688	5.0308	4.7002	4.3559	3.9695	3.0906	2.5169	1.7936

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.202	C1	C2	C6	95.202
C1	C4	C3	84.798	C1	C4	H13	116.814
C1	C4	H14	116.814	C1	C5	C6	84.798
C1	C5	H9	116.814	C1	C5	H10	116.814
C2	C1	C4	95.202	C2	C1	C5	95.202
C2	C3	C4	84.798	C2	C3	H11	116.814
C2	C3	H12	116.814	C2	C6	C5	84.798
C2	C6	H7	116.814	C2	C6	H8	116.814
C3	C2	C6	169.596	C3	C4	H13	114.281
C3	C4	H14	114.281	C4	C1	C5	169.596
C4	C3	H11	114.281	C4	C3	H12	114.281
C5	C6	H7	114.281	C5	C6	H8	114.281
C6	C5	H9	114.281	C6	C5	H10	114.281
H7	C6	H8	108.450	H9	C5	H10	108.450
H11	C3	H12	108.450	H13	C4	H14	108.450

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

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	0.125
2	C	0.125
3	C	-0.380
4	C	-0.380
5	C	-0.380
6	C	-0.380
7	H	0.158
8	H	0.158
9	H	0.158
10	H	0.158
11	H	0.158
12	H	0.158
13	H	0.158
14	H	0.158

<r²>	149.741
(<r²>)^1/2	12.237

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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