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	hartrees
Energy at 0K	-231.979255
Energy at 298.15K	-231.987674
Nuclear repulsion energy	217.926932

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3112	2971	0.00
2	A_g	1743	1664	0.00
3	A_g	1523	1454	0.00
4	A_g	1210	1155	0.00
5	A_g	859	820	0.00
6	A_g	645	616	0.00
7	A_u	3163	3019	0.00
8	A_u	1165	1112	0.00
9	A_u	996	951	0.00
10	A_u	215	206	0.00
11	B_1g	3103	2962	0.00
12	B_1g	1506	1437	0.00
13	B_1g	1265	1207	0.00
14	B_1g	1142	1090	0.00
15	B_1g	831	794	0.00
16	B_1u	3179	3034	60.90
17	B_1u	1127	1076	0.40
18	B_1u	819	781	1.27
19	B_1u	138	131	21.18
20	B_2g	3179	3034	0.00
21	B_2g	1088	1039	0.00
22	B_2g	743	709	0.00
23	B_2u	3104	2963	59.01
24	B_2u	1508	1440	1.22
25	B_2u	1239	1183	37.33
26	B_2u	948	905	0.06
27	B_2u	390	372	9.28
28	B_3g	3164	3021	0.00
29	B_3g	1199	1145	0.00
30	B_3g	1052	1005	0.00
31	B_3g	410	392	0.00
32	B_3u	3109	2968	91.75
33	B_3u	1523	1454	0.38
34	B_3u	1249	1192	1.37
35	B_3u	1198	1144	2.85
36	B_3u	788	752	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.664	0.000
C2	0.000	-0.664	0.000
C3	1.541	-0.814	0.000
C4	1.541	0.814	0.000
C5	-1.541	0.814	0.000
C6	-1.541	-0.814	0.000
H7	-1.979	-1.252	0.901
H8	-1.979	-1.252	-0.901
H9	-1.979	1.252	0.901
H10	-1.979	1.252	-0.901
H11	1.979	-1.252	0.901
H12	1.979	-1.252	-0.901
H13	1.979	1.252	0.901
H14	1.979	1.252	-0.901

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3273	2.1351	1.5487	1.5487	2.1351	2.8973	2.8973	2.2520	2.2520	2.8973	2.8973	2.2520	2.2520
C2	1.3273		1.5487	2.1351	2.1351	1.5487	2.2520	2.2520	2.8973	2.8973	2.2520	2.2520	2.8973	2.8973
C3	2.1351	1.5487		1.6275	3.4860	3.0828	3.6597	3.6597	4.1794	4.1794	1.0926	1.0926	2.2952	2.2952
C4	1.5487	2.1351	1.6275		3.0828	3.4860	4.1794	4.1794	3.6597	3.6597	2.2952	2.2952	1.0926	1.0926
C5	1.5487	2.1351	3.4860	3.0828		1.6275	2.2952	2.2952	1.0926	1.0926	4.1794	4.1794	3.6597	3.6597
C6	2.1351	1.5487	3.0828	3.4860	1.6275		1.0926	1.0926	2.2952	2.2952	3.6597	3.6597	4.1794	4.1794
H7	2.8973	2.2520	3.6597	4.1794	2.2952	1.0926		1.8010	2.5033	3.0839	3.9573	4.3478	4.6826	5.0170
H8	2.8973	2.2520	3.6597	4.1794	2.2952	1.0926	1.8010		3.0839	2.5033	4.3478	3.9573	5.0170	4.6826
H9	2.2520	2.8973	4.1794	3.6597	1.0926	2.2952	2.5033	3.0839		1.8010	4.6826	5.0170	3.9573	4.3478
H10	2.2520	2.8973	4.1794	3.6597	1.0926	2.2952	3.0839	2.5033	1.8010		5.0170	4.6826	4.3478	3.9573
H11	2.8973	2.2520	1.0926	2.2952	4.1794	3.6597	3.9573	4.3478	4.6826	5.0170		1.8010	2.5033	3.0839
H12	2.8973	2.2520	1.0926	2.2952	4.1794	3.6597	4.3478	3.9573	5.0170	4.6826	1.8010		3.0839	2.5033
H13	2.2520	2.8973	2.2952	1.0926	3.6597	4.1794	4.6826	5.0170	3.9573	4.3478	2.5033	3.0839		1.8010
H14	2.2520	2.8973	2.2952	1.0926	3.6597	4.1794	5.0170	4.6826	4.3478	3.9573	3.0839	2.5033	1.8010

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.561	C1	C2	C6	95.561
C1	C4	C3	84.439	C1	C4	H13	115.919
C1	C4	H14	115.919	C1	C5	C6	84.439
C1	C5	H9	115.919	C1	C5	H10	115.919
C2	C1	C4	95.561	C2	C1	C5	95.561
C2	C3	C4	84.439	C2	C3	H11	115.919
C2	C3	H12	115.919	C2	C6	C5	84.439
C2	C6	H7	115.919	C2	C6	H8	115.919
C3	C2	C6	168.877	C3	C4	H13	113.628
C3	C4	H14	113.628	C4	C1	C5	168.877
C4	C3	H11	113.628	C4	C3	H12	113.628
C5	C6	H7	113.628	C5	C6	H8	113.628
C6	C5	H9	113.628	C6	C5	H10	113.628
H7	C6	H8	111.007	H9	C5	H10	111.007
H11	C3	H12	111.007	H13	C4	H14	111.007

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

using model chemistry: mPW1PW91/3-21G

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	0.002
2	C	0.002
3	C	-0.458
4	C	-0.458
5	C	-0.458
6	C	-0.458
7	H	0.228
8	H	0.228
9	H	0.228
10	H	0.228
11	H	0.228
12	H	0.228
13	H	0.228
14	H	0.228

<r²>	150.939
(<r²>)^1/2	12.286

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

using model chemistry: mPW1PW91/3-21G

States and conformations

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