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	hartrees
Energy at 0K	-233.246397
Energy at 298.15K	-233.254761
Nuclear repulsion energy	220.246117

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3062	2935	0.00
2	A_g	1782	1708	0.00
3	A_g	1492	1430	0.00
4	A_g	1213	1163	0.00
5	A_g	890	853	0.00
6	A_g	688	660	0.00
7	A_u	3103	2974	0.00
8	A_u	1149	1101	0.00
9	A_u	1002	960	0.00
10	A_u	215	206	0.00
11	B_1g	3053	2926	0.00
12	B_1g	1472	1410	0.00
13	B_1g	1310	1256	0.00
14	B_1g	1157	1109	0.00
15	B_1g	802	769	0.00
16	B_1u	3117	2987	107.58
17	B_1u	1093	1048	1.10
18	B_1u	825	791	0.08
19	B_1u	92	88	13.93
20	B_2g	3117	2988	0.00
21	B_2g	1056	1012	0.00
22	B_2g	752	721	0.00
23	B_2u	3055	2928	98.75
24	B_2u	1474	1413	0.01
25	B_2u	1224	1173	19.82
26	B_2u	917	879	0.91
27	B_2u	415	397	6.24
28	B_3g	3105	2976	0.00
29	B_3g	1172	1123	0.00
30	B_3g	1058	1014	0.00
31	B_3g	400	384	0.00
32	B_3u	3057	2929	160.54
33	B_3u	1492	1430	4.74
34	B_3u	1289	1236	0.62
35	B_3u	1207	1156	0.01
36	B_3u	834	800	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.659	0.000
C2	0.000	-0.659	0.000
C3	1.519	-0.800	0.000
C4	1.519	0.800	0.000
C5	-1.519	0.800	0.000
C6	-1.519	-0.800	0.000
H7	-1.972	-1.251	0.890
H8	-1.972	-1.251	-0.890
H9	-1.972	1.251	0.890
H10	-1.972	1.251	-0.890
H11	1.972	-1.251	0.890
H12	1.972	-1.251	-0.890
H13	1.972	1.251	0.890
H14	1.972	1.251	-0.890

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3186	2.1058	1.5250	1.5250	2.1058	2.8866	2.8866	2.2432	2.2432	2.8866	2.8866	2.2432	2.2432
C2	1.3186		1.5250	2.1058	2.1058	1.5250	2.2432	2.2432	2.8866	2.8866	2.2432	2.2432	2.8866	2.8866
C3	2.1058	1.5250		1.5993	3.4324	3.0371	3.6305	3.6305	4.1453	4.1453	1.0963	1.0963	2.2814	2.2814
C4	1.5250	2.1058	1.5993		3.0371	3.4324	4.1453	4.1453	3.6305	3.6305	2.2814	2.2814	1.0963	1.0963
C5	1.5250	2.1058	3.4324	3.0371		1.5993	2.2814	2.2814	1.0963	1.0963	4.1453	4.1453	3.6305	3.6305
C6	2.1058	1.5250	3.0371	3.4324	1.5993		1.0963	1.0963	2.2814	2.2814	3.6305	3.6305	4.1453	4.1453
H7	2.8866	2.2432	3.6305	4.1453	2.2814	1.0963		1.7800	2.5030	3.0713	3.9442	4.3272	4.6713	4.9990
H8	2.8866	2.2432	3.6305	4.1453	2.2814	1.0963	1.7800		3.0713	2.5030	4.3272	3.9442	4.9990	4.6713
H9	2.2432	2.8866	4.1453	3.6305	1.0963	2.2814	2.5030	3.0713		1.7800	4.6713	4.9990	3.9442	4.3272
H10	2.2432	2.8866	4.1453	3.6305	1.0963	2.2814	3.0713	2.5030	1.7800		4.9990	4.6713	4.3272	3.9442
H11	2.8866	2.2432	1.0963	2.2814	4.1453	3.6305	3.9442	4.3272	4.6713	4.9990		1.7800	2.5030	3.0713
H12	2.8866	2.2432	1.0963	2.2814	4.1453	3.6305	4.3272	3.9442	4.9990	4.6713	1.7800		3.0713	2.5030
H13	2.2432	2.8866	2.2814	1.0963	3.6305	4.1453	4.6713	4.9990	3.9442	4.3272	2.5030	3.0713		1.7800
H14	2.2432	2.8866	2.2814	1.0963	3.6305	4.1453	4.9990	4.6713	4.3272	3.9442	3.0713	2.5030	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.280	C1	C2	C6	95.280
C1	C4	C3	84.720	C1	C4	H13	116.735
C1	C4	H14	116.735	C1	C5	C6	84.720
C1	C5	H9	116.735	C1	C5	H10	116.735
C2	C1	C4	95.280	C2	C1	C5	95.280
C2	C3	C4	84.720	C2	C3	H11	116.735
C2	C3	H12	116.735	C2	C6	C5	84.720
C2	C6	H7	116.735	C2	C6	H8	116.735
C3	C2	C6	169.440	C3	C4	H13	114.340
C3	C4	H14	114.340	C4	C1	C5	169.440
C4	C3	H11	114.340	C4	C3	H12	114.340
C5	C6	H7	114.340	C5	C6	H8	114.340
C6	C5	H9	114.340	C6	C5	H10	114.340
H7	C6	H8	108.541	H9	C5	H10	108.541
H11	C3	H12	108.541	H13	C4	H14	108.541

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

using model chemistry: B3PW91/6-31G**

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	0.062
2	C	0.062
3	C	-0.295
4	C	-0.295
5	C	-0.295
6	C	-0.295
7	H	0.132
8	H	0.132
9	H	0.132
10	H	0.132
11	H	0.132
12	H	0.132
13	H	0.132
14	H	0.132

<r²>	148.165
(<r²>)^1/2	12.172

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

using model chemistry: B3PW91/6-31G**

States and conformations

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