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	hartrees
Energy at 0K	-233.320488
Energy at 298.15K	-233.328895
Nuclear repulsion energy	220.699313

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3066	2933	0.00
2	A_g	1777	1700	0.00
3	A_g	1484	1420	0.00
4	A_g	1209	1157	0.00
5	A_g	895	856	0.00
6	A_g	690	660	0.00
7	A_u	3104	2969	0.00
8	A_u	1149	1100	0.00
9	A_u	997	954	0.00
10	A_u	217	208	0.00
11	B_1g	3057	2924	0.00
12	B_1g	1464	1401	0.00
13	B_1g	1311	1254	0.00
14	B_1g	1160	1110	0.00
15	B_1g	811	776	0.00
16	B_1u	3118	2983	111.91
17	B_1u	1094	1047	1.81
18	B_1u	821	785	0.02
19	B_1u	93	89	16.00
20	B_2g	3119	2984	0.00
21	B_2g	1058	1012	0.00
22	B_2g	748	716	0.00
23	B_2u	3059	2927	99.57
24	B_2u	1467	1404	0.72
25	B_2u	1223	1170	21.78
26	B_2u	925	885	0.87
27	B_2u	413	396	7.71
28	B_3g	3106	2971	0.00
29	B_3g	1175	1124	0.00
30	B_3g	1055	1010	0.00
31	B_3g	404	387	0.00
32	B_3u	3061	2928	163.44
33	B_3u	1486	1421	1.37
34	B_3u	1294	1238	0.88
35	B_3u	1202	1150	0.86
36	B_3u	839	802	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.657	0.000
C2	0.000	-0.657	0.000
C3	1.517	-0.798	0.000
C4	1.517	0.798	0.000
C5	-1.517	0.798	0.000
C6	-1.517	-0.798	0.000
H7	-1.966	-1.248	0.889
H8	-1.966	-1.248	-0.889
H9	-1.966	1.248	0.889
H10	-1.966	1.248	-0.889
H11	1.966	-1.248	0.889
H12	1.966	-1.248	-0.889
H13	1.966	1.248	0.889
H14	1.966	1.248	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3140	2.1016	1.5231	1.5231	2.1016	2.8787	2.8787	2.2374	2.2374	2.8787	2.8787	2.2374	2.2374
C2	1.3140		1.5231	2.1016	2.1016	1.5231	2.2374	2.2374	2.8787	2.8787	2.2374	2.2374	2.8787	2.8787
C3	2.1016	1.5231		1.5958	3.4274	3.0332	3.6226	3.6226	4.1362	4.1362	1.0933	1.0933	2.2759	2.2759
C4	1.5231	2.1016	1.5958		3.0332	3.4274	4.1362	4.1362	3.6226	3.6226	2.2759	2.2759	1.0933	1.0933
C5	1.5231	2.1016	3.4274	3.0332		1.5958	2.2759	2.2759	1.0933	1.0933	4.1362	4.1362	3.6226	3.6226
C6	2.1016	1.5231	3.0332	3.4274	1.5958		1.0933	1.0933	2.2759	2.2759	3.6226	3.6226	4.1362	4.1362
H7	2.8787	2.2374	3.6226	4.1362	2.2759	1.0933		1.7777	2.4970	3.0651	3.9326	4.3157	4.6583	4.9860
H8	2.8787	2.2374	3.6226	4.1362	2.2759	1.0933	1.7777		3.0651	2.4970	4.3157	3.9326	4.9860	4.6583
H9	2.2374	2.8787	4.1362	3.6226	1.0933	2.2759	2.4970	3.0651		1.7777	4.6583	4.9860	3.9326	4.3157
H10	2.2374	2.8787	4.1362	3.6226	1.0933	2.2759	3.0651	2.4970	1.7777		4.9860	4.6583	4.3157	3.9326
H11	2.8787	2.2374	1.0933	2.2759	4.1362	3.6226	3.9326	4.3157	4.6583	4.9860		1.7777	2.4970	3.0651
H12	2.8787	2.2374	1.0933	2.2759	4.1362	3.6226	4.3157	3.9326	4.9860	4.6583	1.7777		3.0651	2.4970
H13	2.2374	2.8787	2.2759	1.0933	3.6226	4.1362	4.6583	4.9860	3.9326	4.3157	2.4970	3.0651		1.7777
H14	2.2374	2.8787	2.2759	1.0933	3.6226	4.1362	4.9860	4.6583	4.3157	3.9326	3.0651	2.4970	1.7777

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.308	C1	C2	C6	95.308
C1	C4	C3	84.692	C1	C4	H13	116.595
C1	C4	H14	116.595	C1	C5	C6	84.692
C1	C5	H9	116.595	C1	C5	H10	116.595
C2	C1	C4	95.308	C2	C1	C5	95.308
C2	C3	C4	84.692	C2	C3	H11	116.595
C2	C3	H12	116.595	C2	C6	C5	84.692
C2	C6	H7	116.595	C2	C6	H8	116.595
C3	C2	C6	169.385	C3	C4	H13	114.341
C3	C4	H14	114.341	C4	C1	C5	169.385
C4	C3	H11	114.341	C4	C3	H12	114.341
C5	C6	H7	114.341	C5	C6	H8	114.341
C6	C5	H9	114.341	C6	C5	H10	114.341
H7	C6	H8	108.777	H9	C5	H10	108.777
H11	C3	H12	108.777	H13	C4	H14	108.777

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

using model chemistry: mPW1PW91/6-311G**

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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Number	Element	Mulliken
1	C	-0.070
2	C	-0.070
3	C	-0.232
4	C	-0.232
5	C	-0.232
6	C	-0.232
7	H	0.134
8	H	0.134
9	H	0.134
10	H	0.134
11	H	0.134
12	H	0.134
13	H	0.134
14	H	0.134

<r²>	148.032
(<r²>)^1/2	12.167

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

using model chemistry: mPW1PW91/6-311G**

States and conformations

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