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	hartrees
Energy at 0K	-233.126091
Energy at 298.15K	-233.134993
Nuclear repulsion energy	225.137223

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3135	3102	18.33
2	A	3130	3097	36.25
3	A	3106	3074	17.10
4	A	3104	3072	17.21
5	A	3090	3057	14.52
6	A	3045	3013	26.66
7	A	2971	2940	26.41
8	A	2943	2913	51.77
9	A	1618	1601	3.18
10	A	1446	1431	4.67
11	A	1433	1418	3.44
12	A	1349	1335	2.96
13	A	1337	1323	2.13
14	A	1279	1266	1.97
15	A	1262	1249	0.08
16	A	1178	1166	3.05
17	A	1156	1144	1.48
18	A	1098	1087	0.95
19	A	1068	1056	0.27
20	A	1048	1037	1.10
21	A	1039	1028	4.20
22	A	1007	997	12.01
23	A	996	986	2.68
24	A	963	953	2.33
25	A	927	917	3.81
26	A	908	898	3.73
27	A	897	888	6.87
28	A	863	854	1.95
29	A	789	781	9.19
30	A	766	758	12.73
31	A	754	746	0.32
32	A	701	694	43.63
33	A	660	653	2.33
34	A	469	464	7.29
35	A	345	342	0.95
36	A	277	274	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	-0.780	-0.387
C2	-0.799	-1.153	-0.037
C3	0.719	0.749	-0.442
C4	1.458	-0.028	0.637
C5	-1.469	0.184	0.206
C6	-0.645	1.215	-0.057
H7	1.182	-1.382	-1.121
H8	-1.287	-1.700	-0.866
H9	-0.858	-1.818	0.844
H10	1.296	1.279	-1.205
H11	1.081	0.051	1.661
H12	2.546	-0.100	0.554
H13	-2.494	0.275	0.575
H14	-0.909	2.272	0.036

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5299	1.5316	1.5092	2.3957	2.3969	1.0920	2.1916	2.2015	2.3091	2.2525	2.2285	3.4463	3.4493
C2	1.5299		2.4668	2.6107	1.5155	2.3729	2.2694	1.1063	1.1056	3.4155	2.8049	3.5559	2.2997	3.4275
C3	1.5316	2.4668		1.5219	2.3502	1.4917	2.2839	3.1939	3.2756	1.0932	2.2453	2.2479	3.4027	2.2795
C4	1.5092	2.6107	1.5219		2.9662	2.5398	2.2362	3.5486	2.9347	2.2640	1.0939	1.0933	3.9641	3.3547
C5	2.3957	1.5155	2.3502	2.9662		1.3450	3.3525	2.1752	2.1880	3.2912	2.9385	4.0397	1.0933	2.1679
C6	2.3969	2.3729	1.4917	2.5398	1.3450		3.3485	3.0921	3.1706	2.2561	2.6990	3.5052	2.1677	1.0934
H7	1.0920	2.2694	2.2839	2.2362	3.3525	3.3485		2.5027	2.8662	2.6643	3.1309	2.5113	4.3742	4.3657
H8	2.1916	1.1063	3.1939	3.5486	2.1752	3.0921	2.5027		1.7670	3.9574	3.8805	4.3893	2.7264	4.0902
H9	2.2015	1.1056	3.2756	2.9347	2.1880	3.1706	2.8662	1.7670		4.2926	2.8141	3.8237	2.6697	4.1688
H10	2.3091	3.4155	1.0932	2.2640	3.2912	2.2561	2.6643	3.9574	4.2926		3.1247	2.5604	4.3055	2.7180
H11	2.2525	2.8049	2.2453	1.0939	2.9385	2.6990	3.1309	3.8805	2.8141	3.1247		1.8426	3.7426	3.3958
H12	2.2285	3.5559	2.2479	1.0933	4.0397	3.5052	2.5113	4.3893	3.8237	2.5604	1.8426		5.0537	4.2229
H13	3.4463	2.2997	3.4027	3.9641	1.0933	2.1677	4.3742	2.7264	2.6697	4.3055	3.7426	5.0537		2.6053
H14	3.4493	3.4275	2.2795	3.3547	2.1679	1.0934	4.3657	4.0902	4.1688	2.7180	3.3958	4.2229	2.6053

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.753	C1	C2	H8	111.462
C1	C2	H9	112.306	C1	C3	C4	59.242
C1	C3	C6	104.894	C1	C3	H10	122.336
C1	C4	C3	60.699	C1	C4	H11	118.979
C1	C4	H12	116.902	C2	C1	C3	107.370
C2	C1	C4	118.413	C2	C1	H7	118.945
C2	C5	C6	111.967	C2	C5	H13	122.832
C3	C1	C4	60.059	C3	C1	H7	120.113
C3	C4	H11	117.336	C3	C4	H12	117.600
C3	C6	C5	111.786	C3	C6	H14	122.974
C4	C1	H7	117.667	C4	C3	C6	114.872
C4	C3	H10	119.023	C5	C2	H8	111.172
C5	C2	H9	112.245	C5	C6	H14	125.190
C6	C3	H10	120.789	C6	C5	H13	125.185
H8	C2	H9	106.045	H11	C4	H12	114.802

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

using model chemistry: PBEPBE/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	-0.234
2	C	-0.418
3	C	-0.265
4	C	-0.407
5	C	-0.207
6	C	-0.122
7	H	0.206
8	H	0.220
9	H	0.221
10	H	0.202
11	H	0.219
12	H	0.220
13	H	0.182
14	H	0.182

	x	y	z	Total
	0.164	-0.204	-0.118	0.287
CHELPG
AIM
ESP

	x	y	z
x	10.320	0.514	-0.291
y	0.514	9.657	-0.101
z	-0.291	-0.101	7.295

<r²>	131.946
(<r²>)^1/2	11.487

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

using model chemistry: PBEPBE/6-311G*

States and conformations

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