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	hartrees
Energy at 0K	-37.449323
Energy at 298.15K	-37.458066
Nuclear repulsion energy	115.341676

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3209	2899	0.00
2	A_g	1897	1713	0.00
3	A_g	1627	1469	0.00
4	A_g	1340	1211	0.00
5	A_g	942	851	0.00
6	A_g	715	646	0.00
7	A_u	3239	2926	0.00
8	A_u	1257	1135	0.00
9	A_u	1088	983	0.00
10	A_u	234	212	0.00
11	B_1g	3193	2885	0.00
12	B_1g	1603	1448	0.00
13	B_1g	1411	1275	0.00
14	B_1g	1248	1127	0.00
15	B_1g	861	778	0.00
16	B_1u	3257	2943	221.19
17	B_1u	1187	1073	7.37
18	B_1u	880	795	0.51
19	B_1u	129	116	19.98
20	B_2g	3258	2943	0.00
21	B_2g	1138	1028	0.00
22	B_2g	812	733	0.00
23	B_2u	3196	2887	171.49
24	B_2u	1605	1450	1.19
25	B_2u	1344	1214	15.51
26	B_2u	1000	904	0.82
27	B_2u	429	387	7.80
28	B_3g	3241	2928	0.00
29	B_3g	1278	1155	0.00
30	B_3g	1152	1041	0.00
31	B_3g	433	391	0.00
32	B_3u	3202	2893	243.75
33	B_3u	1625	1468	9.55
34	B_3u	1351	1220	9.09
35	B_3u	1321	1193	1.59
36	B_3u	887	802	1.31

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.652	0.000
C2	0.000	-0.652	0.000
C3	1.530	-0.802	0.000
C4	1.530	0.802	0.000
C5	-1.530	0.802	0.000
C6	-1.530	-0.802	0.000
H7	-1.974	-1.253	0.884
H8	-1.974	-1.253	-0.884
H9	-1.974	1.253	0.884
H10	-1.974	1.253	-0.884
H11	1.974	-1.253	0.884
H12	1.974	-1.253	-0.884
H13	1.974	1.253	0.884
H14	1.974	1.253	-0.884

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3045	2.1107	1.5371	1.5371	2.1107	2.8820	2.8820	2.2446	2.2446	2.8820	2.8820	2.2446	2.2446
C2	1.3045		1.5371	2.1107	2.1107	1.5371	2.2446	2.2446	2.8820	2.8820	2.2446	2.2446	2.8820	2.8820
C3	2.1107	1.5371		1.6042	3.4546	3.0595	3.6414	3.6414	4.1567	4.1567	1.0872	1.0872	2.2805	2.2805
C4	1.5371	2.1107	1.6042		3.0595	3.4546	4.1567	4.1567	3.6414	3.6414	2.2805	2.2805	1.0872	1.0872
C5	1.5371	2.1107	3.4546	3.0595		1.6042	2.2805	2.2805	1.0872	1.0872	4.1567	4.1567	3.6414	3.6414
C6	2.1107	1.5371	3.0595	3.4546	1.6042		1.0872	1.0872	2.2805	2.2805	3.6414	3.6414	4.1567	4.1567
H7	2.8820	2.2446	3.6414	4.1567	2.2805	1.0872		1.7683	2.5052	3.0664	3.9477	4.3256	4.6754	4.9987
H8	2.8820	2.2446	3.6414	4.1567	2.2805	1.0872	1.7683		3.0664	2.5052	4.3256	3.9477	4.9987	4.6754
H9	2.2446	2.8820	4.1567	3.6414	1.0872	2.2805	2.5052	3.0664		1.7683	4.6754	4.9987	3.9477	4.3256
H10	2.2446	2.8820	4.1567	3.6414	1.0872	2.2805	3.0664	2.5052	1.7683		4.9987	4.6754	4.3256	3.9477
H11	2.8820	2.2446	1.0872	2.2805	4.1567	3.6414	3.9477	4.3256	4.6754	4.9987		1.7683	2.5052	3.0664
H12	2.8820	2.2446	1.0872	2.2805	4.1567	3.6414	4.3256	3.9477	4.9987	4.6754	1.7683		3.0664	2.5052
H13	2.2446	2.8820	2.2805	1.0872	3.6414	4.1567	4.6754	4.9987	3.9477	4.3256	2.5052	3.0664		1.7683
H14	2.2446	2.8820	2.2805	1.0872	3.6414	4.1567	4.9987	4.6754	4.3256	3.9477	3.0664	2.5052	1.7683

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.594	C1	C2	C6	95.594
C1	C4	C3	84.406	C1	C4	H13	116.546
C1	C4	H14	116.546	C1	C5	C6	84.406
C1	C5	H9	116.546	C1	C5	H10	116.546
C2	C1	C4	95.594	C2	C1	C5	95.594
C2	C3	C4	84.406	C2	C3	H11	116.546
C2	C3	H12	116.546	C2	C6	C5	84.406
C2	C6	H7	116.546	C2	C6	H8	116.546
C3	C2	C6	168.811	C3	C4	H13	114.481
C3	C4	H14	114.481	C4	C1	C5	168.811
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	108.837	H9	C5	H10	108.837
H11	C3	H12	108.837	H13	C4	H14	108.837

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

using model chemistry: HF/CEP-121G*

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	0.025
2	C	0.025
3	C	-0.340
4	C	-0.340
5	C	-0.340
6	C	-0.340
7	H	0.164
8	H	0.164
9	H	0.164
10	H	0.164
11	H	0.164
12	H	0.164
13	H	0.164
14	H	0.164

<r²>	123.954
(<r²>)^1/2	11.133

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

using model chemistry: HF/CEP-121G*

States and conformations

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