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	hartrees
Energy at 0K	-233.079945
Energy at 298.15K	-233.088839
Nuclear repulsion energy	224.834007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3154	3102	13.22
2	A	3149	3097	31.23
3	A	3126	3074	12.16
4	A	3122	3071	14.43
5	A	3107	3056	13.88
6	A	3067	3017	21.23
7	A	2985	2936	23.20
8	A	2954	2905	46.20
9	A	1632	1605	3.01
10	A	1461	1437	2.33
11	A	1448	1424	1.60
12	A	1360	1338	2.36
13	A	1349	1326	1.12
14	A	1289	1267	1.07
15	A	1270	1249	0.04
16	A	1183	1163	2.09
17	A	1159	1140	1.97
18	A	1106	1088	0.65
19	A	1073	1055	0.28
20	A	1056	1039	1.02
21	A	1045	1028	3.66
22	A	1019	1003	10.13
23	A	1002	986	2.73
24	A	972	956	1.60
25	A	932	917	3.39
26	A	913	898	1.41
27	A	904	889	7.55
28	A	869	854	1.65
29	A	792	779	7.92
30	A	772	759	10.06
31	A	756	743	0.72
32	A	708	696	33.52
33	A	658	647	1.90
34	A	469	461	5.83
35	A	346	341	0.83
36	A	277	273	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	-0.780	-0.388
C2	-0.802	-1.154	-0.038
C3	0.721	0.748	-0.443
C4	1.459	-0.030	0.639
C5	-1.470	0.186	0.207
C6	-0.644	1.218	-0.058
H7	1.181	-1.388	-1.121
H8	-1.292	-1.700	-0.869
H9	-0.861	-1.820	0.845
H10	1.301	1.281	-1.204
H11	1.081	0.049	1.664
H12	2.549	-0.106	0.556
H13	-2.496	0.276	0.578
H14	-0.904	2.278	0.036

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5322	1.5311	1.5107	2.3979	2.3992	1.0940	2.1954	2.2053	2.3125	2.2562	2.2312	3.4495	3.4525
C2	1.5322		2.4698	2.6137	1.5173	2.3776	2.2714	1.1087	1.1078	3.4220	2.8090	3.5604	2.3013	3.4338
C3	1.5311	2.4698		1.5233	2.3535	1.4937	2.2875	3.1979	3.2801	1.0953	2.2496	2.2511	3.4080	2.2822
C4	1.5107	2.6137	1.5233		2.9684	2.5424	2.2395	3.5537	2.9379	2.2668	1.0960	1.0955	3.9673	3.3571
C5	2.3979	1.5173	2.3535	2.9684		1.3488	3.3571	2.1792	2.1912	3.2972	2.9412	4.0443	1.0947	2.1737
C6	2.3992	2.3776	1.4937	2.5424	1.3488		3.3543	3.0979	3.1773	2.2584	2.7034	3.5099	2.1735	1.0948
H7	1.0940	2.2714	2.2875	2.2395	3.3571	3.3543		2.5054	2.8678	2.6725	3.1354	2.5147	4.3793	4.3727
H8	2.1954	1.1087	3.1979	3.5537	2.1792	3.0979	2.5054		1.7713	3.9653	3.8870	4.3956	2.7298	4.0980
H9	2.2053	1.1078	3.2801	2.9379	2.1912	3.1773	2.8678	1.7713		4.3003	2.8176	3.8278	2.6716	4.1770
H10	2.3125	3.4220	1.0953	2.2668	3.2972	2.2584	2.6725	3.9653	4.3003		3.1296	2.5641	4.3135	2.7193
H11	2.2562	2.8090	2.2496	1.0960	2.9412	2.7034	3.1354	3.8870	2.8176	3.1296		1.8456	3.7455	3.3998
H12	2.2312	3.5604	2.2511	1.0955	4.0443	3.5099	2.5147	4.3956	3.8278	2.5641	1.8456		5.0592	4.2272
H13	3.4495	2.3013	3.4080	3.9673	1.0947	2.1735	4.3793	2.7298	2.6716	4.3135	3.7455	5.0592		2.6144
H14	3.4525	3.4338	2.2822	3.3571	2.1737	1.0948	4.3727	4.0980	4.1770	2.7193	3.3998	4.2272	2.6144

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.686	C1	C2	H8	111.456
C1	C2	H9	112.304	C1	C3	C4	59.287
C1	C3	C6	104.960	C1	C3	H10	122.526
C1	C4	C3	60.614	C1	C4	H11	119.032
C1	C4	H12	116.868	C2	C1	C3	107.459
C2	C1	C4	118.392	C2	C1	H7	118.789
C2	C5	C6	111.973	C2	C5	H13	122.710
C3	C1	C4	60.099	C3	C1	H7	120.322
C3	C4	H11	117.448	C3	C4	H12	117.615
C3	C6	C5	111.683	C3	C6	H14	122.950
C4	C1	H7	117.692	C4	C3	C6	114.844
C4	C3	H10	119.008	C5	C2	H8	111.212
C5	C2	H9	112.229	C5	C6	H14	125.310
C6	C3	H10	120.679	C6	C5	H13	125.303
H8	C2	H9	106.094	H11	C4	H12	114.745

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

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.156
2	C	-0.318
3	C	-0.183
4	C	-0.324
5	C	-0.151
6	C	-0.077
7	H	0.151
8	H	0.160
9	H	0.162
10	H	0.149
11	H	0.164
12	H	0.158
13	H	0.132
14	H	0.133

	x	y	z	Total
	0.144	-0.191	-0.090	0.255
CHELPG
AIM
ESP

	x	y	z
x	9.715	0.504	-0.378
y	0.504	9.012	-0.087
z	-0.378	-0.087	6.603

<r²>	131.772
(<r²>)^1/2	11.479

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

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

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