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	hartrees
Energy at 0K	-232.773231
Energy at 298.15K	-232.782332
HF Energy	-231.848348
Nuclear repulsion energy	226.173107

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3091	12.40
2	A	3241	3069	19.50
3	A	3224	3053	16.57
4	A	3218	3048	12.01
5	A	3212	3042	2.07
6	A	3162	2994	14.06
7	A	3112	2947	19.69
8	A	3067	2905	36.39
9	A	1645	1558	1.57
10	A	1519	1439	4.65
11	A	1509	1429	4.13
12	A	1407	1333	3.04
13	A	1400	1326	3.97
14	A	1339	1268	2.83
15	A	1319	1249	0.02
16	A	1229	1164	3.43
17	A	1209	1145	0.96
18	A	1144	1083	1.16
19	A	1117	1058	1.08
20	A	1103	1045	1.40
21	A	1088	1030	6.35
22	A	1063	1007	10.73
23	A	1042	987	2.23
24	A	1008	955	2.44
25	A	967	915	4.95
26	A	947	897	4.39
27	A	915	867	4.28
28	A	899	852	1.09
29	A	829	786	10.76
30	A	798	756	13.22
31	A	781	740	0.42
32	A	726	688	47.40
33	A	681	645	2.14
34	A	483	457	7.72
35	A	356	337	0.76
36	A	282	267	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.641	-0.777	-0.385
C2	-0.793	-1.152	-0.042
C3	0.720	0.744	-0.445
C4	1.439	-0.025	0.645
C5	-1.459	0.183	0.211
C6	-0.639	1.214	-0.065
H7	1.188	-1.374	-1.107
H8	-1.275	-1.681	-0.874
H9	-0.847	-1.815	0.831
H10	1.303	1.259	-1.202
H11	1.037	0.058	1.650
H12	2.519	-0.101	0.579
H13	-2.476	0.279	0.579
H14	-0.903	2.263	0.031

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5222	1.5245	1.5041	2.3849	2.3887	1.0847	2.1743	2.1843	2.2917	2.2354	2.2169	3.4299	3.4354
C2	1.5222		2.4594	2.5931	1.5130	2.3712	2.2607	1.0972	1.0968	3.3993	2.7710	3.5307	2.2948	3.4181
C3	1.5245	2.4594		1.5151	2.3435	1.4871	2.2682	3.1692	3.2605	1.0854	2.2272	2.2362	3.3880	2.2731
C4	1.5041	2.5931	1.5151		2.9372	2.5210	2.2254	3.5231	2.9094	2.2534	1.0858	1.0851	3.9273	3.3310
C5	2.3849	1.5130	2.3435	2.9372		1.3458	3.3418	2.1643	2.1790	3.2833	2.8840	4.0052	1.0861	2.1611
C6	2.3887	2.3712	1.4871	2.5210	1.3458		3.3350	3.0722	3.1651	2.2504	2.6622	3.4810	2.1594	1.0863
H7	1.0847	2.2607	2.2682	2.2254	3.3418	3.3350		2.4929	2.8448	2.6377	3.1108	2.4978	4.3592	4.3471
H8	2.1743	1.0972	3.1692	3.5231	2.1643	3.0722	2.4929		1.7624	3.9239	3.8394	4.3595	2.7195	4.0637
H9	2.1843	1.0968	3.2605	2.9094	2.1790	3.1651	2.8448	1.7624		4.2666	2.7805	3.7863	2.6648	4.1561
H10	2.2917	3.3993	1.0854	2.2534	3.2833	2.2504	2.6377	3.9239	4.2666		3.1060	2.5500	4.2907	2.7185
H11	2.2354	2.7710	2.2272	1.0858	2.8840	2.6622	3.1108	3.8394	2.7805	3.1060		1.8352	3.6798	3.3540
H12	2.2169	3.5307	2.2362	1.0851	4.0052	3.4810	2.4978	4.3595	3.7863	2.5500	1.8352		5.0099	4.1951
H13	3.4299	2.2948	3.3880	3.9273	1.0861	2.1594	4.3592	2.7195	2.6648	4.2907	3.6798	5.0099		2.5909
H14	3.4354	3.4181	2.2731	3.3310	2.1611	1.0863	4.3471	4.0637	4.1561	2.7185	3.3540	4.1951	2.5909

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.580	C1	C2	H8	111.178
C1	C2	H9	112.009	C1	C3	C4	59.317
C1	C3	C6	104.959	C1	C3	H10	121.922
C1	C4	C3	60.652	C1	C4	H11	118.441
C1	C4	H12	116.864	C2	C1	C3	107.654
C2	C1	C4	117.933	C2	C1	H7	119.317
C2	C5	C6	111.955	C2	C5	H13	123.155
C3	C1	C4	60.030	C3	C1	H7	119.809
C3	C4	H11	116.851	C3	C4	H12	117.681
C3	C6	C5	111.532	C3	C6	H14	123.330
C4	C1	H7	117.633	C4	C3	C6	114.213
C4	C3	H10	119.192	C5	C2	H8	111.026
C5	C2	H9	112.241	C5	C6	H14	125.044
C6	C3	H10	121.254	C6	C5	H13	124.889
H8	C2	H9	106.895	H11	C4	H12	115.419

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

using model chemistry: MP2=FULL/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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All results from a given calculation for C6H8 (Bicyclo[3.1.0]hex-2-ene)

using model chemistry: MP2=FULL/6-311G*

States and conformations

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