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	hartrees
Energy at 0K	-233.278642
Energy at 298.15K	-233.287025
Nuclear repulsion energy	220.319243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3049	2935	0.00
2	A_g	1761	1695	0.00
3	A_g	1492	1437	0.00
4	A_g	1208	1163	0.00
5	A_g	889	856	0.00
6	A_g	684	658	0.00
7	A_u	3084	2969	0.00
8	A_u	1153	1110	0.00
9	A_u	1003	965	0.00
10	A_u	217	209	0.00
11	B_1g	3039	2925	0.00
12	B_1g	1473	1418	0.00
13	B_1g	1301	1253	0.00
14	B_1g	1156	1113	0.00
15	B_1g	807	777	0.00
16	B_1u	3099	2984	132.01
17	B_1u	1099	1058	1.39
18	B_1u	823	793	0.02
19	B_1u	95	92	15.94
20	B_2g	3100	2985	0.00
21	B_2g	1062	1022	0.00
22	B_2g	752	724	0.00
23	B_2u	3041	2928	113.49
24	B_2u	1477	1422	0.62
25	B_2u	1222	1177	24.11
26	B_2u	920	886	0.99
27	B_2u	410	395	7.65
28	B_3g	3086	2971	0.00
29	B_3g	1179	1135	0.00
30	B_3g	1060	1021	0.00
31	B_3g	405	390	0.00
32	B_3u	3044	2930	183.18
33	B_3u	1494	1438	1.24
34	B_3u	1282	1235	0.92
35	B_3u	1202	1157	0.78
36	B_3u	833	802	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.658	0.000
C2	0.000	-0.658	0.000
C3	1.519	-0.799	0.000
C4	1.519	0.799	0.000
C5	-1.519	0.799	0.000
C6	-1.519	-0.799	0.000
H7	-1.971	-1.251	0.889
H8	-1.971	-1.251	-0.889
H9	-1.971	1.251	0.889
H10	-1.971	1.251	-0.889
H11	1.971	-1.251	0.889
H12	1.971	-1.251	-0.889
H13	1.971	1.251	0.889
H14	1.971	1.251	-0.889

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3163	2.1051	1.5259	1.5259	2.1051	2.8846	2.8846	2.2420	2.2420	2.8846	2.8846	2.2420	2.2420
C2	1.3163		1.5259	2.1051	2.1051	1.5259	2.2420	2.2420	2.8846	2.8846	2.2420	2.2420	2.8846	2.8846
C3	2.1051	1.5259		1.5977	3.4332	3.0388	3.6300	3.6300	4.1443	4.1443	1.0951	1.0951	2.2798	2.2798
C4	1.5259	2.1051	1.5977		3.0388	3.4332	4.1443	4.1443	3.6300	3.6300	2.2798	2.2798	1.0951	1.0951
C5	1.5259	2.1051	3.4332	3.0388		1.5977	2.2798	2.2798	1.0951	1.0951	4.1443	4.1443	3.6300	3.6300
C6	2.1051	1.5259	3.0388	3.4332	1.5977		1.0951	1.0951	2.2798	2.2798	3.6300	3.6300	4.1443	4.1443
H7	2.8846	2.2420	3.6300	4.1443	2.2798	1.0951		1.7786	2.5024	3.0701	3.9417	4.3244	4.6689	4.9962
H8	2.8846	2.2420	3.6300	4.1443	2.2798	1.0951	1.7786		3.0701	2.5024	4.3244	3.9417	4.9962	4.6689
H9	2.2420	2.8846	4.1443	3.6300	1.0951	2.2798	2.5024	3.0701		1.7786	4.6689	4.9962	3.9417	4.3244
H10	2.2420	2.8846	4.1443	3.6300	1.0951	2.2798	3.0701	2.5024	1.7786		4.9962	4.6689	4.3244	3.9417
H11	2.8846	2.2420	1.0951	2.2798	4.1443	3.6300	3.9417	4.3244	4.6689	4.9962		1.7786	2.5024	3.0701
H12	2.8846	2.2420	1.0951	2.2798	4.1443	3.6300	4.3244	3.9417	4.9962	4.6689	1.7786		3.0701	2.5024
H13	2.2420	2.8846	2.2798	1.0951	3.6300	4.1443	4.6689	4.9962	3.9417	4.3244	2.5024	3.0701		1.7786
H14	2.2420	2.8846	2.2798	1.0951	3.6300	4.1443	4.9962	4.6689	4.3244	3.9417	3.0701	2.5024	1.7786

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.290	C1	C2	C6	95.290
C1	C4	C3	84.710	C1	C4	H13	116.652
C1	C4	H14	116.652	C1	C5	C6	84.710
C1	C5	H9	116.652	C1	C5	H10	116.652
C2	C1	C4	95.290	C2	C1	C5	95.290
C2	C3	C4	84.710	C2	C3	H11	116.652
C2	C3	H12	116.652	C2	C6	C5	84.710
C2	C6	H7	116.652	C2	C6	H8	116.652
C3	C2	C6	169.419	C3	C4	H13	114.396
C3	C4	H14	114.396	C4	C1	C5	169.419
C4	C3	H11	114.396	C4	C3	H12	114.396
C5	C6	H7	114.396	C5	C6	H8	114.396
C6	C5	H9	114.396	C6	C5	H10	114.396
H7	C6	H8	108.596	H9	C5	H10	108.596
H11	C3	H12	108.596	H13	C4	H14	108.596

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

using model chemistry: B3PW91/6-311G*

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	0.139
2	C	0.139
3	C	-0.524
4	C	-0.524
5	C	-0.524
6	C	-0.524
7	H	0.227
8	H	0.227
9	H	0.227
10	H	0.227
11	H	0.227
12	H	0.227
13	H	0.227
14	H	0.227

<r²>	148.499
(<r²>)^1/2	12.186

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

using model chemistry: B3PW91/6-311G*

States and conformations

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