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	hartrees
Energy at 0K	-231.884014
Energy at 298.15K	-231.893478
Nuclear repulsion energy	227.456336

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3346	3040	16.87
2	A	3336	3031	35.54
3	A	3319	3016	13.57
4	A	3310	3008	16.01
5	A	3300	2998	13.86
6	A	3252	2955	25.84
7	A	3174	2884	31.36
8	A	3152	2864	59.76
9	A	1800	1635	5.90
10	A	1614	1466	3.41
11	A	1606	1459	1.17
12	A	1506	1369	5.92
13	A	1495	1358	0.67
14	A	1445	1313	1.52
15	A	1422	1292	0.11
16	A	1306	1187	3.34
17	A	1285	1168	0.95
18	A	1230	1118	0.66
19	A	1209	1099	0.57
20	A	1185	1077	0.70
21	A	1173	1066	6.05
22	A	1152	1047	8.79
23	A	1114	1013	1.10
24	A	1083	984	3.60
25	A	1062	965	2.52
26	A	998	906	12.62
27	A	990	900	0.65
28	A	956	869	5.47
29	A	875	795	8.05
30	A	833	756	3.45
31	A	823	748	13.13
32	A	808	734	49.10
33	A	733	666	1.27
34	A	525	477	5.54
35	A	379	344	0.83
36	A	307	279	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.648	-0.761	-0.385
C2	-0.781	-1.155	-0.030
C3	0.707	0.741	-0.439
C4	1.453	-0.011	0.627
C5	-1.460	0.177	0.200
C6	-0.661	1.194	-0.051
H7	1.180	-1.357	-1.102
H8	-1.252	-1.700	-0.843
H9	-0.830	-1.794	0.847
H10	1.258	1.272	-1.192
H11	1.094	0.058	1.638
H12	2.522	-0.073	0.535
H13	-2.473	0.259	0.547
H14	-0.930	2.229	0.041

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5241	1.5040	1.4954	2.3803	2.3765	1.0728	2.1674	2.1840	2.2706	2.2279	2.1986	3.4129	3.4079
C2	1.5241		2.4447	2.5943	1.5128	2.3527	2.2438	1.0860	1.0858	3.3762	2.7872	3.5211	2.2793	3.3888
C3	1.5040	2.4447		1.5028	2.3289	1.4925	2.2498	3.1553	3.2313	1.0735	2.2199	2.2145	3.3639	2.2639
C4	1.4954	2.5943	1.5028		2.9504	2.5261	2.2078	3.5109	2.9050	2.2344	1.0745	1.0744	3.9359	3.3226
C5	2.3803	1.5128	2.3289	2.9504		1.3180	3.3190	2.1570	2.1678	3.2443	2.9337	4.0038	1.0735	2.1262
C6	2.3765	2.3527	1.4925	2.5261	1.3180		3.3165	3.0581	3.1247	2.2338	2.6874	3.4753	2.1249	1.0735
H7	1.0728	2.2438	2.2498	2.2078	3.3190	3.3165		2.4690	2.8337	2.6310	3.0845	2.4760	4.3209	4.3146
H8	2.1674	1.0860	3.1553	3.5109	2.1570	3.0581	2.4690		1.7444	3.9051	3.8401	4.3341	2.6945	4.0405
H9	2.1840	1.0858	3.2313	2.9050	2.1678	3.1247	2.8337	1.7444		4.2327	2.7854	3.7807	2.6464	4.1045
H10	2.2706	3.3762	1.0735	2.2344	3.2443	2.2338	2.6310	3.9051	4.2327		3.0831	2.5275	4.2389	2.6876
H11	2.2279	2.7872	2.2199	1.0745	2.9337	2.6874	3.0845	3.8401	2.7854	3.0831		1.8081	3.7356	3.3701
H12	2.1986	3.5211	2.2145	1.0744	4.0038	3.4753	2.4760	4.3341	3.7807	2.5275	1.8081		5.0056	4.1779
H13	3.4129	2.2793	3.3639	3.9359	1.0735	2.1249	4.3209	2.6945	2.6464	4.2389	3.7356	5.0056		2.5535
H14	3.4079	3.3888	2.2639	3.3226	2.1262	1.0735	4.3146	4.0405	4.1045	2.6876	3.3701	4.1779	2.5535

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.219	C1	C2	H8	111.161
C1	C2	H9	112.526	C1	C3	C4	59.647
C1	C3	C6	104.950	C1	C3	H10	122.628
C1	C4	C3	60.218	C1	C4	H11	119.303
C1	C4	H12	116.692	C2	C1	C3	107.670
C2	C1	C4	118.446	C2	C1	H7	118.505
C2	C5	C6	112.242	C2	C5	H13	122.694
C3	C1	C4	60.135	C3	C1	H7	120.723
C3	C4	H11	117.977	C3	C4	H12	117.509
C3	C6	C5	111.764	C3	C6	H14	123.000
C4	C1	H7	117.617	C4	C3	C6	114.991
C4	C3	H10	119.363	C5	C2	H8	111.132
C5	C2	H9	112.025	C5	C6	H14	125.200
C6	C3	H10	120.165	C6	C5	H13	125.054
H8	C2	H9	106.868	H11	C4	H12	114.579

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

using model chemistry: HF/6-311+G(3df,2p)

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	0.032
2	C	-0.364
3	C	-0.134
4	C	-0.176
5	C	-0.253
6	C	-0.044
7	H	0.103
8	H	0.108
9	H	0.137
10	H	0.103
11	H	0.126
12	H	0.115
13	H	0.120
14	H	0.127

	x	y	z	Total
	0.167	-0.200	-0.106	0.281
CHELPG
AIM
ESP

	x	y	z
x	10.046	0.559	-0.038
y	0.559	9.674	-0.126
z	-0.038	-0.126	7.848

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF/6-311+G(3df,2p)

States and conformations

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