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	hartrees
Energy at 0K	-232.118989
Energy at 298.15K	-232.128099
Nuclear repulsion energy	224.688021

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3245	3131	9.72
2	A	3234	3121	20.13
3	A	3216	3103	13.23
4	A	3209	3096	11.14
5	A	3203	3091	0.52
6	A	3150	3040	14.74
7	A	3073	2965	19.30
8	A	3041	2934	34.27
9	A	1663	1605	1.38
10	A	1533	1479	3.00
11	A	1511	1458	3.05
12	A	1399	1350	4.65
13	A	1367	1319	1.39
14	A	1333	1286	1.33
15	A	1309	1263	2.63
16	A	1241	1197	4.10
17	A	1188	1146	1.35
18	A	1164	1123	0.69
19	A	1122	1082	0.51
20	A	1112	1073	2.32
21	A	1095	1056	8.41
22	A	1072	1034	10.61
23	A	1018	983	1.21
24	A	985	950	1.86
25	A	971	937	0.78
26	A	929	897	6.31
27	A	922	889	5.19
28	A	891	860	1.26
29	A	822	793	7.52
30	A	766	739	16.14
31	A	762	735	0.66
32	A	743	717	46.83
33	A	696	671	0.99
34	A	493	476	7.58
35	A	359	347	1.05
36	A	287	277	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.653	-0.781	-0.400
C2	-0.792	-1.167	-0.035
C3	0.718	0.759	-0.450
C4	1.455	-0.021	0.649
C5	-1.470	0.183	0.206
C6	-0.655	1.212	-0.054
H7	1.188	-1.380	-1.125
H8	-1.280	-1.707	-0.857
H9	-0.828	-1.805	0.856
H10	1.285	1.295	-1.200
H11	1.055	0.050	1.654
H12	2.536	-0.084	0.575
H13	-2.489	0.261	0.565
H14	-0.920	2.258	0.035

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5385	1.5428	1.5239	2.4091	2.4091	1.0820	2.1910	2.1948	2.3131	2.2518	2.2322	3.4477	3.4499
C2	1.5385		2.4815	2.6131	1.5299	2.3829	2.2701	1.0983	1.0974	3.4245	2.7824	3.5518	2.2976	3.4280
C3	1.5428	2.4815		1.5367	2.3554	1.4984	2.2916	3.1998	3.2666	1.0823	2.2459	2.2512	3.3999	2.2723
C4	1.5239	2.6131	1.5367		2.9655	2.5431	2.2504	3.5485	2.9046	2.2758	1.0839	1.0851	3.9550	3.3488
C5	2.4091	1.5299	2.3554	2.9655		1.3385	3.3589	2.1778	2.1885	3.2871	2.9133	4.0316	1.0829	2.1537
C6	2.4091	2.3829	1.4984	2.5431	1.3385		3.3559	3.0921	3.1568	2.2546	2.6816	3.5008	2.1570	1.0827
H7	1.0820	2.2701	2.2916	2.2504	3.3589	3.3559		2.5041	2.8585	2.6769	3.1279	2.5266	4.3669	4.3616
H8	2.1910	1.0983	3.1998	3.5485	2.1778	3.0921	2.5041		1.7748	3.9635	3.8527	4.3868	2.7129	4.0808
H9	2.1948	1.0974	3.2666	2.9046	2.1885	3.1568	2.8585	1.7748		4.2781	2.7606	3.7886	2.6673	4.1470
H10	2.3131	3.4245	1.0823	2.2758	3.2871	2.2546	2.6769	3.9635	4.2781		3.1221	2.5719	4.2928	2.7046
H11	2.2518	2.7824	2.2459	1.0839	2.9133	2.6816	3.1279	3.8527	2.7606	3.1221		1.8373	3.7132	3.3763
H12	2.2322	3.5518	2.2512	1.0851	4.0316	3.5008	2.5266	4.3868	3.7886	2.5719	1.8373		5.0365	4.2096
H13	3.4477	2.2976	3.3999	3.9550	1.0829	2.1570	4.3669	2.7129	2.6673	4.2928	3.7132	5.0365		2.5948
H14	3.4499	3.4280	2.2723	3.3488	2.1537	1.0827	4.3616	4.0808	4.1470	2.7046	3.3763	4.2096	2.5948

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.466	C1	C2	H8	111.294
C1	C2	H9	111.649	C1	C3	C4	59.322
C1	C3	C6	104.767	C1	C3	H10	122.595
C1	C4	C3	60.539	C1	C4	H11	118.440
C1	C4	H12	116.641	C2	C1	C3	107.287
C2	C1	C4	117.137	C2	C1	H7	119.027
C2	C5	C6	112.174	C2	C5	H13	122.197
C3	C1	C4	60.139	C3	C1	H7	120.616
C3	C4	H11	116.911	C3	C4	H12	117.296
C3	C6	C5	112.132	C3	C6	H14	122.550
C4	C1	H7	118.454	C4	C3	C6	113.834
C4	C3	H10	119.673	C5	C2	H8	110.840
C5	C2	H9	111.756	C5	C6	H14	125.289
C6	C3	H10	120.924	C6	C5	H13	125.619
H8	C2	H9	107.860	H11	C4	H12	115.791

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

using model chemistry: B3LYP/3-21G

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	ESP
1	C	-0.223	-0.095
2	C	-0.387	-0.119
3	C	-0.303	0.036
4	C	-0.330	-0.454
5	C	-0.180	-0.106
6	C	-0.109	-0.314
7	H	0.190	0.117
8	H	0.201	0.073
9	H	0.202	0.093
10	H	0.185	0.100
11	H	0.202	0.199
12	H	0.198	0.168
13	H	0.176	0.120
14	H	0.179	0.181

	x	y	z	Total
	0.130	-0.175	-0.054	0.224
CHELPG
AIM
ESP	0.126	-0.177	-0.041	0.221

	x	y	z
x	8.869	0.575	-0.347
y	0.575	8.312	-0.108
z	-0.347	-0.108	5.941

<r²>	131.957
(<r²>)^1/2	11.487

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

using model chemistry: B3LYP/3-21G

States and conformations

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