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	hartrees
Energy at 0K	-233.251220
Energy at 298.15K	-233.259561
Nuclear repulsion energy	220.103179

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	3059	2937	0.00
2	A_g	1772	1702	0.00
3	A_g	1483	1424	0.00
4	A_g	1207	1159	0.00
5	A_g	886	850	0.00
6	A_g	684	657	0.00
7	A_u	3100	2976	0.00
8	A_u	1144	1098	0.00
9	A_u	997	958	0.00
10	A_u	215	206	0.00
11	B_1g	3050	2928	0.00
12	B_1g	1463	1404	0.00
13	B_1g	1299	1247	0.00
14	B_1g	1155	1108	0.00
15	B_1g	800	768	0.00
16	B_1u	3113	2989	100.74
17	B_1u	1089	1045	2.84
18	B_1u	823	790	0.00
19	B_1u	85	81	17.45
20	B_2g	3114	2990	0.00
21	B_2g	1052	1010	0.00
22	B_2g	750	720	0.00
23	B_2u	3052	2931	109.22
24	B_2u	1466	1407	0.30
25	B_2u	1221	1172	22.07
26	B_2u	914	878	0.80
27	B_2u	410	394	7.76
28	B_3g	3102	2978	0.00
29	B_3g	1167	1120	0.00
30	B_3g	1055	1013	0.00
31	B_3g	402	386	0.00
32	B_3u	3054	2932	178.88
33	B_3u	1484	1425	2.22
34	B_3u	1281	1230	0.50
35	B_3u	1200	1153	0.54
36	B_3u	831	798	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.660	0.000
C2	0.000	-0.660	0.000
C3	1.520	-0.800	0.000
C4	1.520	0.800	0.000
C5	-1.520	0.800	0.000
C6	-1.520	-0.800	0.000
H7	-1.972	-1.252	0.891
H8	-1.972	-1.252	-0.891
H9	-1.972	1.252	0.891
H10	-1.972	1.252	-0.891
H11	1.972	-1.252	0.891
H12	1.972	-1.252	-0.891
H13	1.972	1.252	0.891
H14	1.972	1.252	-0.891

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.3197	2.1075	1.5265	1.5265	2.1075	2.8876	2.8876	2.2437	2.2437	2.8876	2.8876	2.2437	2.2437
C2	1.3197		1.5265	2.1075	2.1075	1.5265	2.2437	2.2437	2.8876	2.8876	2.2437	2.2437	2.8876	2.8876
C3	2.1075	1.5265		1.6001	3.4354	3.0400	3.6325	3.6325	4.1473	4.1473	1.0965	1.0965	2.2820	2.2820
C4	1.5265	2.1075	1.6001		3.0400	3.4354	4.1473	4.1473	3.6325	3.6325	2.2820	2.2820	1.0965	1.0965
C5	1.5265	2.1075	3.4354	3.0400		1.6001	2.2820	2.2820	1.0965	1.0965	4.1473	4.1473	3.6325	3.6325
C6	2.1075	1.5265	3.0400	3.4354	1.6001		1.0965	1.0965	2.2820	2.2820	3.6325	3.6325	4.1473	4.1473
H7	2.8876	2.2437	3.6325	4.1473	2.2820	1.0965		1.7817	2.5033	3.0726	3.9449	4.3286	4.6721	5.0003
H8	2.8876	2.2437	3.6325	4.1473	2.2820	1.0965	1.7817		3.0726	2.5033	4.3286	3.9449	5.0003	4.6721
H9	2.2437	2.8876	4.1473	3.6325	1.0965	2.2820	2.5033	3.0726		1.7817	4.6721	5.0003	3.9449	4.3286
H10	2.2437	2.8876	4.1473	3.6325	1.0965	2.2820	3.0726	2.5033	1.7817		5.0003	4.6721	4.3286	3.9449
H11	2.8876	2.2437	1.0965	2.2820	4.1473	3.6325	3.9449	4.3286	4.6721	5.0003		1.7817	2.5033	3.0726
H12	2.8876	2.2437	1.0965	2.2820	4.1473	3.6325	4.3286	3.9449	5.0003	4.6721	1.7817		3.0726	2.5033
H13	2.2437	2.8876	2.2820	1.0965	3.6325	4.1473	4.6721	5.0003	3.9449	4.3286	2.5033	3.0726		1.7817
H14	2.2437	2.8876	2.2820	1.0965	3.6325	4.1473	5.0003	4.6721	4.3286	3.9449	3.0726	2.5033	1.7817

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.269	C1	C2	C6	95.269
C1	C4	C3	84.731	C1	C4	H13	116.660
C1	C4	H14	116.660	C1	C5	C6	84.731
C1	C5	H9	116.660	C1	C5	H10	116.660
C2	C1	C4	95.269	C2	C1	C5	95.269
C2	C3	C4	84.731	C2	C3	H11	116.660
C2	C3	H12	116.660	C2	C6	C5	84.731
C2	C6	H7	116.660	C2	C6	H8	116.660
C3	C2	C6	169.462	C3	C4	H13	114.323
C3	C4	H14	114.323	C4	C1	C5	169.462
C4	C3	H11	114.323	C4	C3	H12	114.323
C5	C6	H7	114.323	C5	C6	H8	114.323
C6	C5	H9	114.323	C6	C5	H10	114.323
H7	C6	H8	108.676	H9	C5	H10	108.676
H11	C3	H12	108.676	H13	C4	H14	108.676

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

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

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	0.487
2	C	0.487
3	C	-0.567
4	C	-0.567
5	C	-0.567
6	C	-0.567
7	H	0.162
8	H	0.162
9	H	0.162
10	H	0.162
11	H	0.162
12	H	0.162
13	H	0.162
14	H	0.162

<r²>	0.000
(<r²>)^1/2	0.000

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

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

States and conformations

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