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	hartrees
Energy at 0K	-231.801515
Energy at 298.15K	-231.810301
HF Energy	-231.801515
Nuclear repulsion energy	221.344712

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3190	2892	0.00
2	A_g	1912	1733	0.00
3	A_g	1614	1463	0.00
4	A_g	1332	1207	0.00
5	A_g	933	846	0.00
6	A_g	712	646	0.00
7	A_u	3214	2913	0.00
8	A_u	1255	1137	0.00
9	A_u	1091	989	0.00
10	A_u	240	217	0.00
11	B_1g	3177	2880	0.00
12	B_1g	1592	1443	0.00
13	B_1g	1409	1277	0.00
14	B_1g	1248	1132	0.00
15	B_1g	866	785	0.00
16	B_1u	3231	2929	148.45
17	B_1u	1188	1077	5.65
18	B_1u	884	801	0.08
19	B_1u	130	118	15.61
20	B_2g	3232	2930	0.00
21	B_2g	1139	1032	0.00
22	B_2g	815	739	0.00
23	B_2u	3179	2882	138.14
24	B_2u	1595	1446	0.03
25	B_2u	1345	1219	14.81
26	B_2u	1005	911	1.11
27	B_2u	435	394	7.17
28	B_3g	3216	2915	0.00
29	B_3g	1278	1158	0.00
30	B_3g	1166	1057	0.00
31	B_3g	452	409	0.00
32	B_3u	3184	2886	208.93
33	B_3u	1613	1462	5.38
34	B_3u	1347	1221	5.60
35	B_3u	1318	1194	3.02
36	B_3u	876	794	0.41

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.645	0.000
C2	0.000	-0.645	0.000
C3	1.518	-0.795	0.000
C4	1.518	0.795	0.000
C5	-1.518	0.795	0.000
C6	-1.518	-0.795	0.000
H7	-1.961	-1.244	0.880
H8	-1.961	-1.244	-0.880
H9	-1.961	1.244	0.880
H10	-1.961	1.244	-0.880
H11	1.961	-1.244	0.880
H12	1.961	-1.244	-0.880
H13	1.961	1.244	0.880
H14	1.961	1.244	-0.880

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.2904	2.0922	1.5249	1.5249	2.0922	2.8615	2.8615	2.2312	2.2312	2.8615	2.8615	2.2312	2.2312
C2	1.2904		1.5249	2.0922	2.0922	1.5249	2.2312	2.2312	2.8615	2.8615	2.2312	2.2312	2.8615	2.8615
C3	2.0922	1.5249		1.5900	3.4264	3.0351	3.6161	3.6161	4.1269	4.1269	1.0827	1.0827	2.2644	2.2644
C4	1.5249	2.0922	1.5900		3.0351	3.4264	4.1269	4.1269	3.6161	3.6161	2.2644	2.2644	1.0827	1.0827
C5	1.5249	2.0922	3.4264	3.0351		1.5900	2.2644	2.2644	1.0827	1.0827	4.1269	4.1269	3.6161	3.6161
C6	2.0922	1.5249	3.0351	3.4264	1.5900		1.0827	1.0827	2.2644	2.2644	3.6161	3.6161	4.1269	4.1269
H7	2.8615	2.2312	3.6161	4.1269	2.2644	1.0827		1.7599	2.4874	3.0470	3.9221	4.2988	4.6443	4.9666
H8	2.8615	2.2312	3.6161	4.1269	2.2644	1.0827	1.7599		3.0470	2.4874	4.2988	3.9221	4.9666	4.6443
H9	2.2312	2.8615	4.1269	3.6161	1.0827	2.2644	2.4874	3.0470		1.7599	4.6443	4.9666	3.9221	4.2988
H10	2.2312	2.8615	4.1269	3.6161	1.0827	2.2644	3.0470	2.4874	1.7599		4.9666	4.6443	4.2988	3.9221
H11	2.8615	2.2312	1.0827	2.2644	4.1269	3.6161	3.9221	4.2988	4.6443	4.9666		1.7599	2.4874	3.0470
H12	2.8615	2.2312	1.0827	2.2644	4.1269	3.6161	4.2988	3.9221	4.9666	4.6443	1.7599		3.0470	2.4874
H13	2.2312	2.8615	2.2644	1.0827	3.6161	4.1269	4.6443	4.9666	3.9221	4.2988	2.4874	3.0470		1.7599
H14	2.2312	2.8615	2.2644	1.0827	3.6161	4.1269	4.9666	4.6443	4.2988	3.9221	3.0470	2.4874	1.7599

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.638	C1	C2	C6	95.638
C1	C4	C3	84.362	C1	C4	H13	116.636
C1	C4	H14	116.636	C1	C5	C6	84.362
C1	C5	H9	116.636	C1	C5	H10	116.636
C2	C1	C4	95.638	C2	C1	C5	95.638
C2	C3	C4	84.362	C2	C3	H11	116.636
C2	C3	H12	116.636	C2	C6	C5	84.362
C2	C6	H7	116.636	C2	C6	H8	116.636
C3	C2	C6	168.725	C3	C4	H13	114.481
C3	C4	H14	114.481	C4	C1	C5	168.725
C4	C3	H11	114.481	C4	C3	H12	114.481
C5	C6	H7	114.481	C5	C6	H8	114.481
C6	C5	H9	114.481	C6	C5	H10	114.481
H7	C6	H8	108.725	H9	C5	H10	108.725
H11	C3	H12	108.725	H13	C4	H14	108.725

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

using model chemistry: HF/Def2TZVPP

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	-0.094
2	C	-0.094
3	C	-0.066
4	C	-0.066
5	C	-0.066
6	C	-0.066
7	H	0.057
8	H	0.057
9	H	0.057
10	H	0.057
11	H	0.057
12	H	0.057
13	H	0.057
14	H	0.057

<r²>	147.902
(<r²>)^1/2	12.161

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

using model chemistry: HF/Def2TZVPP

States and conformations

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