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	hartrees
Energy at 0K	-233.360440
Energy at 298.15K	-233.369517
Nuclear repulsion energy	226.370689

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3209	3090	9.68
2	A	3207	3087	41.35
3	A	3182	3064	15.61
4	A	3179	3061	17.17
5	A	3166	3048	13.83
6	A	3119	3002	25.37
7	A	3050	2936	26.97
8	A	3020	2907	50.59
9	A	1675	1612	2.98
10	A	1493	1437	4.59
11	A	1482	1427	3.15
12	A	1393	1341	3.52
13	A	1384	1333	2.43
14	A	1327	1277	2.23
15	A	1306	1257	0.06
16	A	1215	1170	3.36
17	A	1195	1150	1.25
18	A	1134	1092	0.91
19	A	1102	1061	0.45
20	A	1089	1049	0.65
21	A	1073	1033	5.37
22	A	1049	1010	11.27
23	A	1026	988	2.93
24	A	1002	965	1.43
25	A	954	918	2.85
26	A	943	908	4.43
27	A	933	898	7.60
28	A	894	860	3.15
29	A	815	785	9.51
30	A	788	759	13.85
31	A	778	749	0.85
32	A	730	703	46.85
33	A	681	655	2.09
34	A	484	466	7.32
35	A	355	342	0.95
36	A	285	275	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	-0.774	-0.384
C2	-0.793	-1.150	-0.036
C3	0.715	0.744	-0.442
C4	1.451	-0.023	0.634
C5	-1.461	0.183	0.205
C6	-0.646	1.207	-0.057
H7	1.179	-1.374	-1.111
H8	-1.276	-1.690	-0.861
H9	-0.852	-1.810	0.839
H10	1.286	1.269	-1.200
H11	1.077	0.055	1.651
H12	2.531	-0.095	0.551
H13	-2.480	0.273	0.569
H14	-0.910	2.256	0.035

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5238	1.5201	1.5015	2.3842	2.3850	1.0846	2.1787	2.1911	2.2923	2.2406	2.2151	3.4278	3.4298
C2	1.5238		2.4542	2.5985	1.5100	2.3615	2.2569	1.0983	1.0975	3.3957	2.7922	3.5368	2.2882	3.4088
C3	1.5201	2.4542		1.5123	2.3380	1.4878	2.2690	3.1723	3.2577	1.0856	2.2324	2.2335	3.3835	2.2701
C4	1.5015	2.5985	1.5123		2.9504	2.5271	2.2232	3.5285	2.9213	2.2503	1.0863	1.0859	3.9422	3.3357
C5	2.3842	1.5100	2.3380	2.9504		1.3350	3.3353	2.1630	2.1779	3.2713	2.9239	4.0168	1.0857	2.1522
C6	2.3850	2.3615	1.4878	2.5271	1.3350		3.3320	3.0722	3.1535	2.2457	2.6852	3.4867	2.1512	1.0858
H7	1.0846	2.2569	2.2690	2.2232	3.3353	3.3320		2.4880	2.8486	2.6473	3.1115	2.4957	4.3498	4.3421
H8	2.1787	1.0983	3.1723	3.5285	2.1630	3.0722	2.4880		1.7565	3.9293	3.8596	4.3633	2.7106	4.0635
H9	2.1911	1.0975	3.2577	2.9213	2.1779	3.1535	2.8486	1.7565		4.2673	2.8032	3.8036	2.6572	4.1450
H10	2.2923	3.3957	1.0856	2.2503	3.2713	2.2457	2.6473	3.9293	4.2673		3.1061	2.5457	4.2784	2.7056
H11	2.2406	2.7922	2.2324	1.0863	2.9239	2.6852	3.1115	3.8596	2.8032	3.1061		1.8292	3.7242	3.3766
H12	2.2151	3.5368	2.2335	1.0859	4.0168	3.4867	2.4957	4.3633	3.8036	2.5457	1.8292		5.0245	4.1991
H13	3.4278	2.2882	3.3835	3.9422	1.0857	2.1512	4.3498	2.7106	2.6572	4.2784	3.7242	5.0245		2.5854
H14	3.4298	3.4088	2.2701	3.3357	2.1522	1.0858	4.3421	4.0635	4.1450	2.7056	3.3766	4.1991	2.5854

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.602	C1	C2	H8	111.350
C1	C2	H9	112.402	C1	C3	C4	59.359
C1	C3	C6	104.912	C1	C3	H10	122.334
C1	C4	C3	60.581	C1	C4	H11	119.080
C1	C4	H12	116.847	C2	C1	C3	107.465
C2	C1	C4	118.393	C2	C1	H7	118.861
C2	C5	C6	112.064	C2	C5	H13	122.815
C3	C1	C4	60.060	C3	C1	H7	120.250
C3	C4	H11	117.490	C3	C4	H12	117.610
C3	C6	C5	111.729	C3	C6	H14	123.025
C4	C1	H7	117.652	C4	C3	C6	114.772
C4	C3	H10	119.127	C5	C2	H8	111.061
C5	C2	H9	112.310	C5	C6	H14	125.197
C6	C3	H10	120.736	C6	C5	H13	125.109
H8	C2	H9	106.245	H11	C4	H12	114.719

All results from a given calculation for C₆H₈ (Bicyclo[3.1.0]hex-2-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	-0.248
2	C	-0.426
3	C	-0.275
4	C	-0.423
5	C	-0.223
6	C	-0.141
7	H	0.217
8	H	0.227
9	H	0.228
10	H	0.213
11	H	0.229
12	H	0.229
13	H	0.196
14	H	0.196

	x	y	z	Total
	0.150	-0.195	-0.111	0.270
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	130.572
(<r²>)^1/2	11.427

All results from a given calculation for C6H8 (Bicyclo[3.1.0]hex-2-ene)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₈ (Bicyclo[3.1.0]hex-2-ene)