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	hartrees
Energy at 0K	-233.111777
Energy at 298.15K
HF Energy	-232.856438
Nuclear repulsion energy	225.915514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3087	13.35
2	A	3248	3083	29.40
3	A	3225	3061	11.44
4	A	3220	3056	14.94
5	A	3208	3045	12.04
6	A	3165	3004	19.12
7	A	3091	2934	25.75
8	A	3058	2903	44.19
9	A	1680	1594	2.08
10	A	1534	1456	1.50
11	A	1522	1445	1.29
12	A	1418	1346	2.72
13	A	1407	1336	1.06
14	A	1348	1279	0.93
15	A	1333	1265	0.03
16	A	1232	1169	2.32
17	A	1211	1149	1.45
18	A	1154	1096	0.47
19	A	1125	1068	0.83
20	A	1114	1057	0.25
21	A	1096	1040	5.68
22	A	1078	1023	7.64
23	A	1038	986	2.84
24	A	1018	966	0.57
25	A	962	913	3.95
26	A	947	899	0.31
27	A	941	893	7.02
28	A	905	859	1.82
29	A	827	785	8.23
30	A	793	753	10.35
31	A	782	742	0.50
32	A	738	701	34.61
33	A	687	652	1.58
34	A	488	463	5.24
35	A	357	339	0.68
36	A	285	271	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.643	-0.774	-0.387
C2	-0.795	-1.154	-0.036
C3	0.717	0.745	-0.442
C4	1.452	-0.025	0.636
C5	-1.465	0.183	0.207
C6	-0.647	1.212	-0.058
H7	1.179	-1.376	-1.112
H8	-1.276	-1.694	-0.862
H9	-0.849	-1.812	0.840
H10	1.289	1.272	-1.199
H11	1.077	0.051	1.652
H12	2.533	-0.096	0.556
H13	-2.483	0.271	0.569
H14	-0.908	2.261	0.037

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5280	1.5221	1.5045	2.3897	2.3907	1.0845	2.1808	2.1933	2.2942	2.2423	2.2182	3.4324	3.4344
C2	1.5280		2.4610	2.6034	1.5151	2.3707	2.2592	1.0979	1.0972	3.4028	2.7939	3.5416	2.2912	3.4175
C3	1.5221	2.4610		1.5151	2.3441	1.4912	2.2728	3.1779	3.2610	1.0855	2.2355	2.2366	3.3893	2.2727
C4	1.5045	2.6034	1.5151		2.9557	2.5330	2.2267	3.5323	2.9212	2.2531	1.0862	1.0857	3.9474	3.3395
C5	2.3897	1.5151	2.3441	2.9557		1.3409	3.3410	2.1684	2.1813	3.2776	2.9268	4.0224	1.0849	2.1577
C6	2.3907	2.3707	1.4912	2.5330	1.3409		3.3385	3.0804	3.1606	2.2474	2.6914	3.4925	2.1569	1.0850
H7	1.0845	2.2592	2.2728	2.2267	3.3410	3.3385		2.4886	2.8491	2.6524	3.1128	2.5007	4.3540	4.3482
H8	2.1808	1.0979	3.1779	3.5323	2.1684	3.0804	2.4886		1.7592	3.9358	3.8606	4.3673	2.7147	4.0726
H9	2.1933	1.0972	3.2610	2.9212	2.1813	3.1606	2.8491	1.7592		4.2709	2.7995	3.8029	2.6609	4.1511
H10	2.2942	3.4028	1.0855	2.2531	3.2776	2.2474	2.6524	3.9358	4.2709		3.1094	2.5500	4.2845	2.7074
H11	2.2423	2.7939	2.2355	1.0862	2.9268	2.6914	3.1128	3.8606	2.7995	3.1094		1.8285	3.7277	3.3811
H12	2.2182	3.5416	2.2366	1.0857	4.0224	3.4925	2.5007	4.3673	3.8029	2.5500	1.8285		5.0296	4.2028
H13	3.4324	2.2912	3.3893	3.9474	1.0849	2.1569	4.3540	2.7147	2.6609	4.2845	3.7277	5.0296		2.5930
H14	3.4344	3.4175	2.2727	3.3395	2.1577	1.0850	4.3482	4.0726	4.1511	2.7074	3.3811	4.2028	2.5930

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.495	C1	C2	H8	111.239
C1	C2	H9	112.295	C1	C3	C4	59.387
C1	C3	C6	105.004	C1	C3	H10	122.348
C1	C4	C3	60.538	C1	C4	H11	119.000
C1	C4	H12	116.896	C2	C1	C3	107.580
C2	C1	C4	118.294	C2	C1	H7	118.726
C2	C5	C6	112.074	C2	C5	H13	122.718
C3	C1	C4	60.075	C3	C1	H7	120.437
C3	C4	H11	117.548	C3	C4	H12	117.679
C3	C6	C5	111.618	C3	C6	H14	123.038
C4	C1	H7	117.728	C4	C3	C6	114.824
C4	C3	H10	119.155	C5	C2	H8	111.159
C5	C2	H9	112.242	C5	C6	H14	125.277
C6	C3	H10	120.620	C6	C5	H13	125.200
H8	C2	H9	106.525	H11	C4	H12	114.678

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

using model chemistry: B2PLYP/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	-0.169
2	C	-0.298
3	C	-0.189
4	C	-0.326
5	C	-0.175
6	C	-0.107
7	H	0.160
8	H	0.156
9	H	0.158
10	H	0.160
11	H	0.166
12	H	0.160
13	H	0.151
14	H	0.154

	x	y	z
x	9.231	0.522	-0.354
y	0.522	8.663	-0.098
z	-0.354	-0.098	6.400

<r²>	130.920
(<r²>)^1/2	11.442

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

using model chemistry: B2PLYP/6-31G*

States and conformations

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