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	hartrees
Energy at 0K	-233.079956
Energy at 298.15K	-233.088849
Nuclear repulsion energy	224.831889

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3155	3110	12.96
2	A	3150	3105	31.54
3	A	3127	3082	12.19
4	A	3123	3078	14.48
5	A	3108	3063	13.80
6	A	3068	3024	21.22
7	A	2986	2943	23.19
8	A	2955	2912	46.24
9	A	1632	1609	3.02
10	A	1461	1440	2.36
11	A	1448	1427	1.56
12	A	1360	1341	2.30
13	A	1349	1329	1.17
14	A	1289	1271	1.07
15	A	1270	1252	0.04
16	A	1183	1166	2.06
17	A	1158	1142	2.05
18	A	1106	1090	0.65
19	A	1073	1058	0.29
20	A	1057	1042	0.99
21	A	1045	1030	3.63
22	A	1020	1005	10.16
23	A	1003	989	2.72
24	A	972	958	1.64
25	A	933	919	3.42
26	A	913	900	1.55
27	A	903	891	7.31
28	A	869	857	1.62
29	A	792	781	7.92
30	A	772	761	10.15
31	A	756	745	0.68
32	A	708	698	33.57
33	A	658	649	1.91
34	A	469	462	5.82
35	A	345	341	0.82
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	0.638
C5	-1.470	0.186	0.207
C6	-0.644	1.218	-0.058
H7	1.181	-1.387	-1.121
H8	-1.292	-1.701	-0.869
H9	-0.861	-1.820	0.845
H10	1.301	1.281	-1.204
H11	1.082	0.048	1.664
H12	2.549	-0.106	0.555
H13	-2.496	0.276	0.578
H14	-0.904	2.277	0.036

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5323	1.5312	1.5107	2.3979	2.3991	1.0940	2.1956	2.2052	2.3125	2.2564	2.2311	3.4495	3.4524
C2	1.5323		2.4699	2.6138	1.5172	2.3775	2.2714	1.1087	1.1078	3.4222	2.8094	3.5605	2.3012	3.4337
C3	1.5312	2.4699		1.5234	2.3535	1.4936	2.2876	3.1983	3.2799	1.0953	2.2499	2.2511	3.4079	2.2820
C4	1.5107	2.6138	1.5234		2.9688	2.5426	2.2395	3.5539	2.9377	2.2667	1.0960	1.0955	3.9678	3.3574
C5	2.3979	1.5172	2.3535	2.9688		1.3488	3.3570	2.1792	2.1912	3.2972	2.9422	4.0446	1.0947	2.1736
C6	2.3991	2.3775	1.4936	2.5426	1.3488		3.3541	3.0981	3.1770	2.2583	2.7043	3.5100	2.1735	1.0948
H7	1.0940	2.2714	2.2876	2.2395	3.3570	3.3541		2.5054	2.8678	2.6726	3.1354	2.5146	4.3791	4.3725
H8	2.1956	1.1087	3.1983	3.5539	2.1792	3.0981	2.5054		1.7712	3.9658	3.8874	4.3957	2.7296	4.0982
H9	2.2052	1.1078	3.2799	2.9377	2.1912	3.1770	2.8678	1.7712		4.3002	2.8174	3.8277	2.6718	4.1767
H10	2.3125	3.4222	1.0953	2.2667	3.2972	2.2583	2.6726	3.9658	4.3002		3.1297	2.5638	4.3134	2.7191
H11	2.2564	2.8094	2.2499	1.0960	2.9422	2.7043	3.1354	3.8874	2.8174	3.1297		1.8455	3.7467	3.4008
H12	2.2311	3.5605	2.2511	1.0955	4.0446	3.5100	2.5146	4.3957	3.8277	2.5638	1.8455		5.0596	4.2274
H13	3.4495	2.3012	3.4079	3.9678	1.0947	2.1735	4.3791	2.7296	2.6718	4.3134	3.7467	5.0596		2.6142
H14	3.4524	3.4337	2.2820	3.3574	2.1736	1.0948	4.3725	4.0982	4.1767	2.7191	3.4008	4.2274	2.6142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.687	C1	C2	H8	111.461
C1	C2	H9	112.289	C1	C3	C4	59.283
C1	C3	C6	104.956	C1	C3	H10	122.523
C1	C4	C3	60.615	C1	C4	H11	119.045
C1	C4	H12	116.864	C2	C1	C3	107.456
C2	C1	C4	118.396	C2	C1	H7	118.784
C2	C5	C6	111.973	C2	C5	H13	122.714
C3	C1	C4	60.101	C3	C1	H7	120.327
C3	C4	H11	117.467	C3	C4	H12	117.608
C3	C6	C5	111.691	C3	C6	H14	122.945
C4	C1	H7	117.694	C4	C3	C6	114.866
C4	C3	H10	118.990	C5	C2	H8	111.222
C5	C2	H9	112.236	C5	C6	H14	125.306
C6	C3	H10	120.681	C6	C5	H13	125.299
H8	C2	H9	106.088	H11	C4	H12	114.732

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

using model chemistry: PBEPBE/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	0.256
CHELPG
AIM
ESP

	x	y	z
x	9.716	0.504	-0.377
y	0.504	9.012	-0.087
z	-0.377	-0.087	6.602

<r²>	131.778
(<r²>)^1/2	11.479

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

using model chemistry: PBEPBE/6-31G*

States and conformations

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