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	hartrees
Energy at 0K	-231.889967
Energy at 298.15K	-231.899441
Nuclear repulsion energy	227.474442

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3347	3047	16.46
2	A	3339	3040	36.40
3	A	3321	3023	14.29
4	A	3313	3016	16.49
5	A	3303	3007	13.65
6	A	3255	2963	26.22
7	A	3176	2892	32.11
8	A	3154	2872	60.89
9	A	1801	1640	5.94
10	A	1614	1469	3.23
11	A	1606	1462	1.03
12	A	1506	1371	5.95
13	A	1495	1361	0.70
14	A	1446	1316	1.46
15	A	1422	1294	0.11
16	A	1307	1189	3.43
17	A	1285	1170	0.88
18	A	1229	1119	0.67
19	A	1208	1100	0.56
20	A	1184	1078	0.52
21	A	1171	1066	6.18
22	A	1153	1049	8.66
23	A	1114	1014	1.11
24	A	1082	985	3.64
25	A	1062	967	2.40
26	A	998	908	12.55
27	A	990	901	0.78
28	A	956	870	5.50
29	A	875	796	8.09
30	A	833	758	3.07
31	A	823	749	13.78
32	A	808	736	48.89
33	A	733	668	1.29
34	A	526	479	5.54
35	A	380	346	0.84
36	A	307	280	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.648	-0.761	-0.385
C2	-0.781	-1.155	-0.029
C3	0.707	0.741	-0.439
C4	1.453	-0.011	0.627
C5	-1.461	0.176	0.199
C6	-0.661	1.194	-0.051
H7	1.180	-1.356	-1.101
H8	-1.251	-1.700	-0.842
H9	-0.830	-1.794	0.847
H10	1.258	1.271	-1.192
H11	1.095	0.059	1.637
H12	2.522	-0.072	0.533
H13	-2.473	0.259	0.545
H14	-0.931	2.229	0.041

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5238	1.5041	1.4953	2.3801	2.3765	1.0725	2.1667	2.1836	2.2701	2.2273	2.1977	3.4126	3.4078
C2	1.5238		2.4444	2.5945	1.5126	2.3527	2.2433	1.0858	1.0855	3.3756	2.7872	3.5208	2.2795	3.3884
C3	1.5041	2.4444		1.5028	2.3287	1.4923	2.2495	3.1547	3.2310	1.0731	2.2192	2.2135	3.3633	2.2641
C4	1.4953	2.5945	1.5028		2.9512	2.5263	2.2071	3.5107	2.9054	2.2335	1.0742	1.0741	3.9367	3.3232
C5	2.3801	1.5126	2.3287	2.9512		1.3182	3.3183	2.1564	2.1677	3.2438	2.9344	4.0040	1.0733	2.1258
C6	2.3765	2.3527	1.4923	2.5263	1.3182		3.3162	3.0579	3.1245	2.2337	2.6870	3.4747	2.1243	1.0733
H7	1.0725	2.2433	2.2495	2.2071	3.3183	3.3162		2.4682	2.8331	2.6303	3.0834	2.4741	4.3202	4.3143
H8	2.1667	1.0858	3.1547	3.5107	2.1564	3.0579	2.4682		1.7440	3.9042	3.8397	4.3330	2.6942	4.0398
H9	2.1836	1.0855	3.2310	2.9054	2.1677	3.1245	2.8331	1.7440		4.2320	2.7858	3.7812	2.6469	4.1039
H10	2.2701	3.3756	1.0731	2.2335	3.2438	2.2337	2.6303	3.9042	4.2320		3.0817	2.5251	4.2379	2.6881
H11	2.2273	2.7872	2.2192	1.0742	2.9344	2.6870	3.0834	3.8397	2.7858	3.0817		1.8088	3.7366	3.3702
H12	2.1977	3.5208	2.2135	1.0741	4.0040	3.4747	2.4741	4.3330	3.7812	2.5251	1.8088		5.0059	4.1779
H13	3.4126	2.2795	3.3633	3.9367	1.0733	2.1243	4.3202	2.6942	2.6469	4.2379	3.7366	5.0059		2.5520
H14	3.4078	3.3884	2.2641	3.3232	2.1258	1.0733	4.3143	4.0398	4.1039	2.6881	3.3702	4.1779	2.5520

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.229	C1	C2	H8	111.148
C1	C2	H9	112.532	C1	C3	C4	59.644
C1	C3	C6	104.956	C1	C3	H10	122.611
C1	C4	C3	60.220	C1	C4	H11	119.272
C1	C4	H12	116.639	C2	C1	C3	107.669
C2	C1	C4	118.489	C2	C1	H7	118.510
C2	C5	C6	112.241	C2	C5	H13	122.743
C3	C1	C4	60.135	C3	C1	H7	120.715
C3	C4	H11	117.936	C3	C4	H12	117.433
C3	C6	C5	111.755	C3	C6	H14	123.055
C4	C1	H7	117.576	C4	C3	C6	115.019
C4	C3	H10	119.305	C5	C2	H8	111.110
C5	C2	H9	112.043	C5	C6	H14	125.157
C6	C3	H10	120.193	C6	C5	H13	125.005
H8	C2	H9	106.869	H11	C4	H12	114.700

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

using model chemistry: HF/aug-cc-pVTZ

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	-0.340
2	C	-0.183
3	C	-0.286
4	C	-1.177
5	C	-0.833
6	C	-0.514
7	H	0.573
8	H	0.239
9	H	0.260
10	H	0.602
11	H	0.402
12	H	0.312
13	H	0.544
14	H	0.402

	x	y	z	Total
	0.165	-0.197	-0.111	0.280
CHELPG
AIM
ESP

	x	y	z
x	10.118	0.550	-0.049
y	0.550	9.739	-0.119
z	-0.049	-0.119	7.906

<r²>	130.068
(<r²>)^1/2	11.405

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

using model chemistry: HF/aug-cc-pVTZ

States and conformations

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