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	hartrees
Energy at 0K	-233.342686
Energy at 298.15K	-233.351113
Nuclear repulsion energy	221.044098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3065	2940	0.00
2	A_g	1773	1700	0.00
3	A_g	1482	1421	0.00
4	A_g	1208	1159	0.00
5	A_g	891	855	0.00
6	A_g	687	659	0.00
7	A_u	3101	2975	0.00
8	A_u	1151	1104	0.00
9	A_u	1001	960	0.00
10	A_u	220	211	0.00
11	B_1g	3057	2932	0.00
12	B_1g	1463	1404	0.00
13	B_1g	1307	1253	0.00
14	B_1g	1162	1114	0.00
15	B_1g	811	778	0.00
16	B_1u	3115	2988	94.03
17	B_1u	1093	1049	2.09
18	B_1u	820	787	0.00
19	B_1u	96	92	13.51
20	B_2g	3116	2989	0.00
21	B_2g	1057	1014	0.00
22	B_2g	747	717	0.00
23	B_2u	3059	2934	96.80
24	B_2u	1467	1407	0.62
25	B_2u	1227	1177	17.25
26	B_2u	924	886	0.60
27	B_2u	414	398	7.41
28	B_3g	3103	2977	0.00
29	B_3g	1176	1128	0.00
30	B_3g	1061	1018	0.00
31	B_3g	409	392	0.00
32	B_3u	3061	2936	164.99
33	B_3u	1483	1423	1.35
34	B_3u	1288	1235	0.76
35	B_3u	1202	1153	0.51
36	B_3u	835	801	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.656	0.000
C2	0.000	-0.656	0.000
C3	1.514	-0.797	0.000
C4	1.514	0.797	0.000
C5	-1.514	0.797	0.000
C6	-1.514	-0.797	0.000
H7	-1.964	-1.246	0.887
H8	-1.964	-1.246	-0.887
H9	-1.964	1.246	0.887
H10	-1.964	1.246	-0.887
H11	1.964	-1.246	0.887
H12	1.964	-1.246	-0.887
H13	1.964	1.246	0.887
H14	1.964	1.246	-0.887

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3117	2.0984	1.5210	1.5210	2.0984	2.8743	2.8743	2.2344	2.2344	2.8743	2.8743	2.2344	2.2344
C2	1.3117		1.5210	2.0984	2.0984	1.5210	2.2344	2.2344	2.8743	2.8743	2.2344	2.2344	2.8743	2.8743
C3	2.0984	1.5210		1.5932	3.4223	3.0289	3.6179	3.6179	4.1303	4.1303	1.0912	1.0912	2.2718	2.2718
C4	1.5210	2.0984	1.5932		3.0289	3.4223	4.1303	4.1303	3.6179	3.6179	2.2718	2.2718	1.0912	1.0912
C5	1.5210	2.0984	3.4223	3.0289		1.5932	2.2718	2.2718	1.0912	1.0912	4.1303	4.1303	3.6179	3.6179
C6	2.0984	1.5210	3.0289	3.4223	1.5932		1.0912	1.0912	2.2718	2.2718	3.6179	3.6179	4.1303	4.1303
H7	2.8743	2.2344	3.6179	4.1303	2.2718	1.0912		1.7738	2.4921	3.0589	3.9282	4.3101	4.6520	4.9787
H8	2.8743	2.2344	3.6179	4.1303	2.2718	1.0912	1.7738		3.0589	2.4921	4.3101	3.9282	4.9787	4.6520
H9	2.2344	2.8743	4.1303	3.6179	1.0912	2.2718	2.4921	3.0589		1.7738	4.6520	4.9787	3.9282	4.3101
H10	2.2344	2.8743	4.1303	3.6179	1.0912	2.2718	3.0589	2.4921	1.7738		4.9787	4.6520	4.3101	3.9282
H11	2.8743	2.2344	1.0912	2.2718	4.1303	3.6179	3.9282	4.3101	4.6520	4.9787		1.7738	2.4921	3.0589
H12	2.8743	2.2344	1.0912	2.2718	4.1303	3.6179	4.3101	3.9282	4.9787	4.6520	1.7738		3.0589	2.4921
H13	2.2344	2.8743	2.2718	1.0912	3.6179	4.1303	4.6520	4.9787	3.9282	4.3101	2.4921	3.0589		1.7738
H14	2.2344	2.8743	2.2718	1.0912	3.6179	4.1303	4.9787	4.6520	4.3101	3.9282	3.0589	2.4921	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.311	C1	C2	C6	95.311
C1	C4	C3	84.689	C1	C4	H13	116.643
C1	C4	H14	116.643	C1	C5	C6	84.689
C1	C5	H9	116.643	C1	C5	H10	116.643
C2	C1	C4	95.311	C2	C1	C5	95.311
C2	C3	C4	84.689	C2	C3	H11	116.643
C2	C3	H12	116.643	C2	C6	C5	84.689
C2	C6	H7	116.643	C2	C6	H8	116.643
C3	C2	C6	169.378	C3	C4	H13	114.322
C3	C4	H14	114.322	C4	C1	C5	169.378
C4	C3	H11	114.322	C4	C3	H12	114.322
C5	C6	H7	114.322	C5	C6	H8	114.322
C6	C5	H9	114.322	C6	C5	H10	114.322
H7	C6	H8	108.730	H9	C5	H10	108.730
H11	C3	H12	108.730	H13	C4	H14	108.730

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.052
2	C	-0.052
3	C	-0.133
4	C	-0.133
5	C	-0.133
6	C	-0.133
7	H	0.079
8	H	0.079
9	H	0.079
10	H	0.079
11	H	0.079
12	H	0.079
13	H	0.079
14	H	0.079

<r²>	147.687
(<r²>)^1/2	12.153

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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