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	hartrees
Energy at 0K	-233.317303
Energy at 298.15K	-233.326371
Nuclear repulsion energy	226.100143

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3232	3092	5.88
2	A	3231	3091	39.69
3	A	3208	3069	13.08
4	A	3200	3062	14.58
5	A	3186	3048	13.69
6	A	3144	3008	21.05
7	A	3067	2934	24.54
8	A	3034	2903	46.63
9	A	1691	1617	2.65
10	A	1508	1443	2.54
11	A	1497	1432	1.37
12	A	1405	1344	2.71
13	A	1396	1335	1.60
14	A	1337	1279	1.30
15	A	1314	1257	0.03
16	A	1220	1167	2.40
17	A	1198	1146	1.80
18	A	1142	1092	0.59
19	A	1109	1061	0.58
20	A	1098	1051	0.45
21	A	1080	1033	5.26
22	A	1062	1016	9.17
23	A	1034	989	3.10
24	A	1012	968	1.07
25	A	960	918	2.54
26	A	948	907	3.58
27	A	938	897	6.43
28	A	900	861	2.56
29	A	820	785	8.16
30	A	794	760	11.46
31	A	779	745	0.86
32	A	735	703	36.70
33	A	680	650	1.86
34	A	484	463	5.90
35	A	355	340	0.80
36	A	285	273	0.23

Atom	x (Å)	y (Å)	z (Å)
C1	0.641	-0.773	-0.387
C2	-0.795	-1.151	-0.036
C3	0.716	0.744	-0.441
C4	1.453	-0.026	0.634
C5	-1.463	0.183	0.205
C6	-0.645	1.210	-0.056
H7	1.177	-1.376	-1.114
H8	-1.279	-1.694	-0.861
H9	-0.852	-1.809	0.842
H10	1.289	1.274	-1.198
H11	1.080	0.050	1.654
H12	2.535	-0.100	0.551
H13	-2.484	0.271	0.569
H14	-0.906	2.261	0.037

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5259	1.5196	1.5026	2.3861	2.3864	1.0863	2.1824	2.1938	2.2951	2.2434	2.2173	3.4305	3.4316
C2	1.5259		2.4571	2.6011	1.5116	2.3654	2.2587	1.1002	1.0995	3.4017	2.7954	3.5405	2.2891	3.4140
C3	1.5196	2.4571		1.5134	2.3414	1.4895	2.2714	3.1788	3.2593	1.0875	2.2363	2.2363	3.3886	2.2718
C4	1.5026	2.6011	1.5134		2.9547	2.5309	2.2258	3.5330	2.9209	2.2529	1.0881	1.0877	3.9480	3.3391
C5	2.3861	1.5116	2.3414	2.9547		1.3384	3.3382	2.1672	2.1796	3.2761	2.9301	4.0228	1.0868	2.1573
C6	2.3864	2.3654	1.4895	2.5309	1.3384		3.3354	3.0796	3.1568	2.2468	2.6921	3.4922	2.1568	1.0868
H7	1.0863	2.2587	2.2714	2.2258	3.3382	3.3354		2.4898	2.8515	2.6536	3.1150	2.4985	4.3528	4.3462
H8	2.1824	1.1002	3.1788	3.5330	2.1672	3.0796	2.4898		1.7602	3.9395	3.8645	4.3683	2.7129	4.0729
H9	2.1938	1.0995	3.2593	2.9209	2.1796	3.1568	2.8515	1.7602		4.2722	2.8011	3.8043	2.6584	4.1492
H10	2.2951	3.4017	1.0875	2.2529	3.2761	2.2468	2.6536	3.9395	4.2722		3.1107	2.5493	4.2848	2.7050
H11	2.2434	2.7954	2.2363	1.0881	2.9301	2.6921	3.1150	3.8645	2.8011	3.1107		1.8315	3.7319	3.3833
H12	2.2173	3.5405	2.2363	1.0877	4.0228	3.4922	2.4985	4.3683	3.8043	2.5493	1.8315		5.0320	4.2041
H13	3.4305	2.2891	3.3886	3.9480	1.0868	2.1568	4.3528	2.7129	2.6584	4.2848	3.7319	5.0320		2.5940
H14	3.4316	3.4140	2.2718	3.3391	2.1573	1.0868	4.3462	4.0729	4.1492	2.7050	3.3833	4.2041	2.5940

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.547	C1	C2	H8	111.381
C1	C2	H9	112.345	C1	C3	C4	59.392
C1	C3	C6	104.941	C1	C3	H10	122.504
C1	C4	C3	60.507	C1	C4	H11	119.112
C1	C4	H12	116.830	C2	C1	C3	107.572
C2	C1	C4	118.383	C2	C1	H7	118.723
C2	C5	C6	112.049	C2	C5	H13	122.684
C3	C1	C4	60.101	C3	C1	H7	120.388
C3	C4	H11	117.610	C3	C4	H12	117.635
C3	C6	C5	111.673	C3	C6	H14	122.961
C4	C1	H7	117.673	C4	C3	C6	114.875
C4	C3	H10	119.130	C5	C2	H8	111.178
C5	C2	H9	112.222	C5	C6	H14	125.311
C6	C3	H10	120.557	C6	C5	H13	125.255
H8	C2	H9	106.297	H11	C4	H12	114.650

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

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.177	-0.062
2	C	-0.338	-0.104
3	C	-0.202	0.082
4	C	-0.352	-0.460
5	C	-0.175	-0.074
6	C	-0.102	-0.317
7	H	0.170	0.095
8	H	0.172	0.060
9	H	0.174	0.081
10	H	0.168	0.078
11	H	0.178	0.190
12	H	0.172	0.162
13	H	0.154	0.100
14	H	0.156	0.169

	x	y	z	Total
	0.127	-0.176	-0.087	0.234
CHELPG
AIM
ESP	0.128	-0.176	-0.071	0.229

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	130.468
(<r²>)^1/2	11.422

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

using model chemistry: B3PW91/6-31G*

States and conformations

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