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	hartrees
Energy at 0K	-233.501933
Energy at 298.15K	-233.511002
HF Energy	-233.501933
Nuclear repulsion energy	226.415098

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3199	3098	16.90
2	A	3192	3091	27.80
3	A	3169	3069	17.20
4	A	3167	3067	15.07
5	A	3156	3056	10.03
6	A	3110	3011	24.22
7	A	3030	2934	24.66
8	A	3005	2910	50.54
9	A	1656	1604	4.28
10	A	1489	1442	3.03
11	A	1477	1430	2.01
12	A	1390	1346	3.59
13	A	1371	1327	0.96
14	A	1313	1272	1.40
15	A	1304	1263	0.16
16	A	1206	1167	2.73
17	A	1186	1148	1.20
18	A	1134	1098	0.49
19	A	1099	1064	0.52
20	A	1088	1053	0.24
21	A	1070	1036	5.44
22	A	1046	1013	8.86
23	A	1018	986	2.68
24	A	997	965	0.46
25	A	956	925	2.06
26	A	938	908	6.20
27	A	926	896	6.38
28	A	885	857	3.72
29	A	811	786	6.84
30	A	782	758	10.80
31	A	773	748	1.37
32	A	734	711	39.92
33	A	673	651	1.69
34	A	479	464	5.00
35	A	346	335	0.82
36	A	280	271	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.654	-0.762	-0.404
C2	-0.779	-1.152	-0.033
C3	0.708	0.755	-0.428
C4	1.456	-0.022	0.625
C5	-1.469	0.168	0.205
C6	-0.665	1.201	-0.050
H7	1.170	-1.366	-1.138
H8	-1.268	-1.728	-0.828
H9	-0.808	-1.782	0.864
H10	1.260	1.322	-1.168
H11	1.103	0.020	1.651
H12	2.538	-0.073	0.556
H13	-2.497	0.232	0.542
H14	-0.929	2.247	0.035

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5305	1.5176	1.4997	2.3966	2.3910	1.0821	2.1921	2.1877	2.3012	2.2440	2.2245	3.4368	3.4285
C2	1.5305		2.4504	2.5895	1.5092	2.3562	2.2504	1.0966	1.0967	3.4016	2.7842	3.5379	2.2804	3.4038
C3	1.5176	2.4504		1.5068	2.3423	1.4926	2.2839	3.1981	3.2254	1.0841	2.2393	2.2364	3.3897	2.2639
C4	1.4997	2.5895	1.5068		2.9618	2.5399	2.2354	3.5270	2.8775	2.2498	1.0859	1.0856	3.9626	3.3453
C5	2.3966	1.5092	2.3423	2.9618		1.3336	3.3353	2.1687	2.1628	3.2661	2.9547	4.0305	1.0837	2.1546
C6	2.3910	2.3562	1.4926	2.5399	1.3336		3.3380	3.0899	3.1234	2.2297	2.7224	3.5002	2.1557	1.0826
H7	1.0821	2.2504	2.2839	2.2354	3.3353	3.3380		2.4835	2.8450	2.6904	3.1155	2.5333	4.3388	4.3408
H8	2.1921	1.0966	3.1981	3.5270	2.1687	3.0899	2.4835		1.7548	3.9761	3.8499	4.3752	2.6890	4.0819
H9	2.1877	1.0967	3.2254	2.8775	2.1628	3.1234	2.8450	1.7548		4.2481	2.7420	3.7702	2.6486	4.1158
H10	2.3012	3.4016	1.0841	2.2498	3.2661	2.2297	2.6904	3.9761	4.2481		3.1092	2.5600	4.2700	2.6644
H11	2.2440	2.7842	2.2393	1.0859	2.9547	2.7224	3.1155	3.8499	2.7420	3.1092		1.8077	3.7731	3.4207
H12	2.2245	3.5379	2.2364	1.0856	4.0305	3.5002	2.5333	4.3752	3.7702	2.5600	1.8077		5.0450	4.2050
H13	3.4368	2.2804	3.3897	3.9626	1.0837	2.1557	4.3388	2.6890	2.6486	4.2700	3.7731	5.0450		2.6032
H14	3.4285	3.4038	2.2639	3.3453	2.1546	1.0826	4.3408	4.0819	4.1158	2.6644	3.4207	4.2050	2.6032

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	104.071	C1	C2	H8	112.046
C1	C2	H9	111.690	C1	C3	C4	59.453
C1	C3	C6	105.175	C1	C3	H10	123.522
C1	C4	C3	60.630	C1	C4	H11	119.565
C1	C4	H12	117.844	C2	C1	C3	107.008
C2	C1	C4	117.414	C2	C1	H7	117.920
C2	C5	C6	111.811	C2	C5	H13	122.300
C3	C1	C4	59.917	C3	C1	H7	122.040
C3	C4	H11	118.567	C3	C4	H12	118.327
C3	C6	C5	111.825	C3	C6	H14	122.265
C4	C1	H7	119.066	C4	C3	C6	115.725
C4	C3	H10	119.644	C5	C2	H8	111.682
C5	C2	H9	111.203	C5	C6	H14	125.869
C6	C3	H10	118.983	C6	C5	H13	125.889
H8	C2	H9	106.277	H11	C4	H12	112.703

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

using model chemistry: TPSSh/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	-0.061
2	C	-0.061
3	C	-0.034
4	C	-0.176
5	C	-0.161
6	C	-0.121
7	H	0.080
8	H	0.062
9	H	0.064
10	H	0.079
11	H	0.077
12	H	0.073
13	H	0.090
14	H	0.090

	x	y	z	Total
	0.182	-0.207	-0.111	0.297
CHELPG
AIM
ESP

	x	y	z
x	10.505	0.486	-0.211
y	0.486	9.897	-0.092
z	-0.211	-0.092	7.672

<r²>	130.584
(<r²>)^1/2	11.427

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

using model chemistry: TPSSh/cc-pVTZ

States and conformations

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