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	hartrees
Energy at 0K	-233.058769
Energy at 298.15K	-233.066943
Nuclear repulsion energy	219.140003

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2973	2946	0.00
2	A_g	1700	1684	0.00
3	A_g	1427	1414	0.00
4	A_g	1153	1142	0.00
5	A_g	857	849	0.00
6	A_g	662	656	0.00
7	A_u	3009	2981	0.00
8	A_u	1101	1091	0.00
9	A_u	958	949	0.00
10	A_u	209	207	0.00
11	B_1g	2965	2938	0.00
12	B_1g	1409	1397	0.00
13	B_1g	1248	1237	0.00
14	B_1g	1111	1101	0.00
15	B_1g	782	775	0.00
16	B_1u	3023	2996	113.66
17	B_1u	1048	1038	1.11
18	B_1u	791	784	0.00
19	B_1u	75	74	14.68
20	B_2g	3024	2996	0.00
21	B_2g	1015	1006	0.00
22	B_2g	720	713	0.00
23	B_2u	2967	2940	101.65
24	B_2u	1413	1400	0.53
25	B_2u	1168	1157	21.14
26	B_2u	884	876	0.58
27	B_2u	398	394	7.29
28	B_3g	3011	2983	0.00
29	B_3g	1126	1116	0.00
30	B_3g	1008	999	0.00
31	B_3g	389	386	0.00
32	B_3u	2968	2941	175.93
33	B_3u	1428	1415	1.41
34	B_3u	1243	1232	0.12
35	B_3u	1146	1135	0.59
36	B_3u	800	793	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.663	0.000
C2	0.000	-0.663	0.000
C3	1.526	-0.804	0.000
C4	1.526	0.804	0.000
C5	-1.526	0.804	0.000
C6	-1.526	-0.804	0.000
H7	-1.981	-1.257	0.896
H8	-1.981	-1.257	-0.896
H9	-1.981	1.257	0.896
H10	-1.981	1.257	-0.896
H11	1.981	-1.257	0.896
H12	1.981	-1.257	-0.896
H13	1.981	1.257	0.896
H14	1.981	1.257	-0.896

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3270	2.1167	1.5320	1.5320	2.1167	2.9011	2.9011	2.2537	2.2537	2.9011	2.9011	2.2537	2.2537
C2	1.3270		1.5320	2.1167	2.1167	1.5320	2.2537	2.2537	2.9011	2.9011	2.2537	2.2537	2.9011	2.9011
C3	2.1167	1.5320		1.6077	3.4487	3.0511	3.6474	3.6474	4.1649	4.1649	1.1025	1.1025	2.2931	2.2931
C4	1.5320	2.1167	1.6077		3.0511	3.4487	4.1649	4.1649	3.6474	3.6474	2.2931	2.2931	1.1025	1.1025
C5	1.5320	2.1167	3.4487	3.0511		1.6077	2.2931	2.2931	1.1025	1.1025	4.1649	4.1649	3.6474	3.6474
C6	2.1167	1.5320	3.0511	3.4487	1.6077		1.1025	1.1025	2.2931	2.2931	3.6474	3.6474	4.1649	4.1649
H7	2.9011	2.2537	3.6474	4.1649	2.2931	1.1025		1.7915	2.5148	3.0876	3.9618	4.3480	4.6926	5.0229
H8	2.9011	2.2537	3.6474	4.1649	2.2931	1.1025	1.7915		3.0876	2.5148	4.3480	3.9618	5.0229	4.6926
H9	2.2537	2.9011	4.1649	3.6474	1.1025	2.2931	2.5148	3.0876		1.7915	4.6926	5.0229	3.9618	4.3480
H10	2.2537	2.9011	4.1649	3.6474	1.1025	2.2931	3.0876	2.5148	1.7915		5.0229	4.6926	4.3480	3.9618
H11	2.9011	2.2537	1.1025	2.2931	4.1649	3.6474	3.9618	4.3480	4.6926	5.0229		1.7915	2.5148	3.0876
H12	2.9011	2.2537	1.1025	2.2931	4.1649	3.6474	4.3480	3.9618	5.0229	4.6926	1.7915		3.0876	2.5148
H13	2.2537	2.9011	2.2931	1.1025	3.6474	4.1649	4.6926	5.0229	3.9618	4.3480	2.5148	3.0876		1.7915
H14	2.2537	2.9011	2.2931	1.1025	3.6474	4.1649	5.0229	4.6926	4.3480	3.9618	3.0876	2.5148	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.257	C1	C2	C6	95.257
C1	C4	C3	84.743	C1	C4	H13	116.680
C1	C4	H14	116.680	C1	C5	C6	84.743
C1	C5	H9	116.680	C1	C5	H10	116.680
C2	C1	C4	95.257	C2	C1	C5	95.257
C2	C3	C4	84.743	C2	C3	H11	116.680
C2	C3	H12	116.680	C2	C6	C5	84.743
C2	C6	H7	116.680	C2	C6	H8	116.680
C3	C2	C6	169.487	C3	C4	H13	114.292
C3	C4	H14	114.292	C4	C1	C5	169.487
C4	C3	H11	114.292	C4	C3	H12	114.292
C5	C6	H7	114.292	C5	C6	H8	114.292
C6	C5	H9	114.292	C6	C5	H10	114.292
H7	C6	H8	108.680	H9	C5	H10	108.680
H11	C3	H12	108.680	H13	C4	H14	108.680

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

using model chemistry: PBEPBE/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	-0.044
2	C	-0.044
3	C	-0.239
4	C	-0.239
5	C	-0.239
6	C	-0.239
7	H	0.130
8	H	0.130
9	H	0.130
10	H	0.130
11	H	0.130
12	H	0.130
13	H	0.130
14	H	0.130

<r²>	149.998
(<r²>)^1/2	12.247

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

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

States and conformations

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