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	hartrees
Energy at 0K	-233.015030
Energy at 298.15K	-233.023210
Nuclear repulsion energy	218.717758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	2969	2952	0.00
2	A_g	1702	1692	0.00
3	A_g	1402	1394	0.00
4	A_g	1153	1146	0.00
5	A_g	868	863	0.00
6	A_g	671	667	0.00
7	A_u	3011	2994	0.00
8	A_u	1095	1088	0.00
9	A_u	952	947	0.00
10	A_u	211	209	0.00
11	B_1g	2959	2942	0.00
12	B_1g	1381	1373	0.00
13	B_1g	1260	1253	0.00
14	B_1g	1113	1106	0.00
15	B_1g	783	779	0.00
16	B_1u	3025	3007	99.99
17	B_1u	1039	1033	0.78
18	B_1u	786	781	0.19
19	B_1u	70	69	12.19
20	B_2g	3025	3008	0.00
21	B_2g	1008	1002	0.00
22	B_2g	712	708	0.00
23	B_2u	2962	2945	94.64
24	B_2u	1385	1377	0.13
25	B_2u	1163	1157	13.87
26	B_2u	887	882	0.62
27	B_2u	408	405	6.16
28	B_3g	3014	2996	0.00
29	B_3g	1119	1113	0.00
30	B_3g	1004	999	0.00
31	B_3g	395	392	0.00
32	B_3u	2963	2946	167.93
33	B_3u	1404	1396	2.32
34	B_3u	1258	1251	0.16
35	B_3u	1146	1140	0.04
36	B_3u	814	810	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.668	0.000
C2	0.000	-0.668	0.000
C3	1.526	-0.803	0.000
C4	1.526	0.803	0.000
C5	-1.526	0.803	0.000
C6	-1.526	-0.803	0.000
H7	-1.987	-1.261	0.901
H8	-1.987	-1.261	-0.901
H9	-1.987	1.261	0.901
H10	-1.987	1.261	-0.901
H11	1.987	-1.261	0.901
H12	1.987	-1.261	-0.901
H13	1.987	1.261	0.901
H14	1.987	1.261	-0.901

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3351	2.1192	1.5324	1.5324	2.1192	2.9116	2.9116	2.2608	2.2608	2.9116	2.9116	2.2608	2.2608
C2	1.3351		1.5324	2.1192	2.1192	1.5324	2.2608	2.2608	2.9116	2.9116	2.2608	2.2608	2.9116	2.9116
C3	2.1192	1.5324		1.6051	3.4491	3.0528	3.6557	3.6557	4.1727	4.1727	1.1108	1.1108	2.2980	2.2980
C4	1.5324	2.1192	1.6051		3.0528	3.4491	4.1727	4.1727	3.6557	3.6557	2.2980	2.2980	1.1108	1.1108
C5	1.5324	2.1192	3.4491	3.0528		1.6051	2.2980	2.2980	1.1108	1.1108	4.1727	4.1727	3.6557	3.6557
C6	2.1192	1.5324	3.0528	3.4491	1.6051		1.1108	1.1108	2.2980	2.2980	3.6557	3.6557	4.1727	4.1727
H7	2.9116	2.2608	3.6557	4.1727	2.2980	1.1108		1.8022	2.5215	3.0993	3.9736	4.3631	4.7061	5.0393
H8	2.9116	2.2608	3.6557	4.1727	2.2980	1.1108	1.8022		3.0993	2.5215	4.3631	3.9736	5.0393	4.7061
H9	2.2608	2.9116	4.1727	3.6557	1.1108	2.2980	2.5215	3.0993		1.8022	4.7061	5.0393	3.9736	4.3631
H10	2.2608	2.9116	4.1727	3.6557	1.1108	2.2980	3.0993	2.5215	1.8022		5.0393	4.7061	4.3631	3.9736
H11	2.9116	2.2608	1.1108	2.2980	4.1727	3.6557	3.9736	4.3631	4.7061	5.0393		1.8022	2.5215	3.0993
H12	2.9116	2.2608	1.1108	2.2980	4.1727	3.6557	4.3631	3.9736	5.0393	4.7061	1.8022		3.0993	2.5215
H13	2.2608	2.9116	2.2980	1.1108	3.6557	4.1727	4.7061	5.0393	3.9736	4.3631	2.5215	3.0993		1.8022
H14	2.2608	2.9116	2.2980	1.1108	3.6557	4.1727	5.0393	4.7061	4.3631	3.9736	3.0993	2.5215	1.8022

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.053	C1	C2	C6	95.053
C1	C4	C3	84.947	C1	C4	H13	116.691
C1	C4	H14	116.691	C1	C5	C6	84.947
C1	C5	H9	116.691	C1	C5	H10	116.691
C2	C1	C4	95.053	C2	C1	C5	95.053
C2	C3	C4	84.947	C2	C3	H11	116.691
C2	C3	H12	116.691	C2	C6	C5	84.947
C2	C6	H7	116.691	C2	C6	H8	116.691
C3	C2	C6	169.894	C3	C4	H13	114.362
C3	C4	H14	114.362	C4	C1	C5	169.894
C4	C3	H11	114.362	C4	C3	H12	114.362
C5	C6	H7	114.362	C5	C6	H8	114.362
C6	C5	H9	114.362	C6	C5	H10	114.362
H7	C6	H8	108.429	H9	C5	H10	108.429
H11	C3	H12	108.429	H13	C4	H14	108.429

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

using model chemistry: PBEPBE/cc-pVDZ

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	-0.119
2	C	-0.119
3	C	-0.010
4	C	-0.010
5	C	-0.010
6	C	-0.010
7	H	0.035
8	H	0.035
9	H	0.035
10	H	0.035
11	H	0.035
12	H	0.035
13	H	0.035
14	H	0.035

<r²>	150.323
(<r²>)^1/2	12.261

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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