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	hartrees
Energy at 0K	-232.730026
Energy at 298.15K	-232.739215
HF Energy	-231.828467
Nuclear repulsion energy	226.233393

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3315	3088	12.81
2	A	3309	3083	24.92
3	A	3286	3061	12.37
4	A	3280	3056	13.11
5	A	3271	3048	7.71
6	A	3220	3000	15.98
7	A	3159	2943	21.65
8	A	3120	2906	41.63
9	A	1710	1593	4.59
10	A	1549	1443	3.08
11	A	1539	1434	1.31
12	A	1437	1339	3.69
13	A	1433	1335	1.03
14	A	1373	1279	1.53
15	A	1351	1259	0.02
16	A	1244	1159	2.25
17	A	1221	1138	1.54
18	A	1170	1090	0.58
19	A	1143	1065	1.43
20	A	1129	1052	0.04
21	A	1114	1037	7.53
22	A	1096	1021	7.23
23	A	1055	983	3.98
24	A	1039	968	1.11
25	A	972	906	5.21
26	A	957	892	4.28
27	A	949	885	2.26
28	A	919	857	3.77
29	A	844	786	9.92
30	A	804	749	13.03
31	A	793	739	1.04
32	A	741	690	49.07
33	A	696	649	1.98
34	A	492	458	6.49
35	A	359	334	0.69
36	A	284	264	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.658	-0.758	-0.407
C2	-0.771	-1.159	-0.031
C3	0.707	0.759	-0.426
C4	1.457	-0.018	0.626
C5	-1.475	0.161	0.203
C6	-0.672	1.204	-0.048
H7	1.175	-1.354	-1.141
H8	-1.251	-1.736	-0.824
H9	-0.790	-1.783	0.865
H10	1.254	1.321	-1.168
H11	1.101	0.018	1.647
H12	2.535	-0.063	0.558
H13	-2.502	0.220	0.531
H14	-0.942	2.245	0.037

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5313	1.5176	1.5010	2.4015	2.3972	1.0781	2.1849	2.1831	2.2930	2.2403	2.2219	3.4381	3.4310
C2	1.5313		2.4536	2.5883	1.5145	2.3650	2.2495	1.0917	1.0922	3.3979	2.7767	3.5326	2.2829	3.4086
C3	1.5176	2.4536		1.5069	2.3487	1.4980	2.2791	3.1964	3.2204	1.0794	2.2365	2.2324	3.3921	2.2675
C4	1.5010	2.5883	1.5069		2.9675	2.5450	2.2334	3.5194	2.8677	2.2472	1.0822	1.0812	3.9667	3.3489
C5	2.4015	1.5145	2.3487	2.9675		1.3397	3.3361	2.1695	2.1651	3.2669	2.9568	4.0319	1.0795	2.1569
C6	2.3972	2.3650	1.4980	2.5450	1.3397		3.3394	3.0953	3.1255	2.2309	2.7245	3.5009	2.1569	1.0785
H7	1.0781	2.2495	2.2791	2.2334	3.3361	3.3394		2.4764	2.8413	2.6768	3.1089	2.5303	4.3355	4.3384
H8	2.1849	1.0917	3.1964	3.5194	2.1695	3.0953	2.4764		1.7515	3.9674	3.8364	4.3635	2.6886	4.0846
H9	2.1831	1.0922	3.2204	2.8677	2.1651	3.1255	2.8413	1.7515		4.2366	2.7267	3.7563	2.6554	4.1147
H10	2.2930	3.3979	1.0794	2.2472	3.2669	2.2309	2.6768	3.9674	4.2366		3.1055	2.5564	4.2669	2.6691
H11	2.2403	2.7767	2.2365	1.0822	2.9568	2.7245	3.1089	3.8364	2.7267	3.1055		1.8024	3.7771	3.4236
H12	2.2219	3.5326	2.2324	1.0812	4.0319	3.5009	2.5303	4.3635	3.7563	2.5564	1.8024		5.0447	4.2050
H13	3.4381	2.2829	3.3921	3.9667	1.0795	2.1569	4.3355	2.6886	2.6554	4.2669	3.7771	5.0447		2.6037
H14	3.4310	3.4086	2.2675	3.3489	2.1569	1.0785	4.3384	4.0846	4.1147	2.6691	3.4236	4.2050	2.6037

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	104.086	C1	C2	H8	111.720
C1	C2	H9	111.541	C1	C3	C4	59.506
C1	C3	C6	105.292	C1	C3	H10	123.110
C1	C4	C3	60.604	C1	C4	H11	119.404
C1	C4	H12	117.826	C2	C1	C3	107.173
C2	C1	C4	117.203	C2	C1	H7	118.056
C2	C5	C6	111.768	C2	C5	H13	122.419
C3	C1	C4	59.890	C3	C1	H7	121.891
C3	C4	H11	118.583	C3	C4	H12	118.286
C3	C6	C5	111.599	C3	C6	H14	122.464
C4	C1	H7	119.073	C4	C3	C6	115.765
C4	C3	H10	119.751	C5	C2	H8	111.676
C5	C2	H9	111.282	C5	C6	H14	125.901
C6	C3	H10	119.003	C6	C5	H13	125.812
H8	C2	H9	106.644	H11	C4	H12	112.839

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

using model chemistry: MP3=FULL/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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All results from a given calculation for C6H8 (Bicyclo[3.1.0]hex-2-ene)

using model chemistry: MP3=FULL/6-31+G**

States and conformations

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