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	hartrees
Energy at 0K	-233.369109
Energy at 298.15K	-233.378223
Nuclear repulsion energy	226.765323

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3097	9.78
2	A	3239	3093	24.23
3	A	3214	3069	9.70
4	A	3211	3065	12.60
5	A	3197	3053	10.74
6	A	3149	3006	18.24
7	A	3076	2937	19.71
8	A	3042	2904	42.31
9	A	1691	1615	2.47
10	A	1486	1419	3.24
11	A	1474	1407	1.47
12	A	1395	1332	2.57
13	A	1387	1325	1.77
14	A	1329	1269	1.36
15	A	1303	1244	0.01
16	A	1214	1159	1.85
17	A	1193	1139	1.83
18	A	1138	1086	0.58
19	A	1106	1056	0.54
20	A	1096	1046	0.20
21	A	1078	1029	4.72
22	A	1057	1009	7.52
23	A	1036	989	2.43
24	A	1015	969	1.15
25	A	967	923	1.33
26	A	956	913	5.49
27	A	937	895	5.80
28	A	900	860	3.55
29	A	821	784	6.03
30	A	798	762	10.60
31	A	782	747	1.23
32	A	743	710	32.22
33	A	681	650	1.57
34	A	485	463	4.72
35	A	355	339	0.74
36	A	286	273	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.639	-0.772	-0.386
C2	-0.794	-1.147	-0.037
C3	0.716	0.740	-0.442
C4	1.445	-0.026	0.635
C5	-1.458	0.185	0.205
C6	-0.641	1.206	-0.057
H7	1.177	-1.377	-1.104
H8	-1.279	-1.688	-0.859
H9	-0.852	-1.804	0.839
H10	1.290	1.269	-1.194
H11	1.067	0.054	1.649
H12	2.524	-0.102	0.556
H13	-2.475	0.273	0.568
H14	-0.899	2.255	0.035

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5215	1.5154	1.4996	2.3796	2.3796	1.0826	2.1777	2.1884	2.2899	2.2367	2.2111	3.4204	3.4212
C2	1.5215		2.4504	2.5926	1.5081	2.3581	2.2529	1.0973	1.0967	3.3934	2.7827	3.5287	2.2823	3.4039
C3	1.5154	2.4504		1.5099	2.3349	1.4861	2.2659	3.1702	3.2518	1.0836	2.2285	2.2303	3.3793	2.2649
C4	1.4996	2.5926	1.5099		2.9424	2.5204	2.2192	3.5238	2.9125	2.2469	1.0848	1.0843	3.9322	3.3252
C5	2.3796	1.5081	2.3349	2.9424		1.3330	3.3312	2.1619	2.1739	3.2679	2.9110	4.0075	1.0835	2.1501
C6	2.3796	2.3581	1.4861	2.5204	1.3330		3.3284	3.0703	3.1478	2.2420	2.6749	3.4796	2.1498	1.0835
H7	1.0826	2.2529	2.2659	2.2192	3.3312	3.3284		2.4876	2.8421	2.6501	3.1047	2.4898	4.3423	4.3357
H8	2.1777	1.0973	3.1702	3.5238	2.1619	3.0703	2.4876		1.7547	3.9311	3.8502	4.3568	2.7043	4.0607
H9	2.1884	1.0967	3.2518	2.9125	2.1739	3.1478	2.8421	1.7547		4.2621	2.7909	3.7919	2.6497	4.1377
H10	2.2899	3.3934	1.0836	2.2469	3.2679	2.2420	2.6501	3.9311	4.2621		3.0998	2.5430	4.2739	2.6968
H11	2.2367	2.7827	2.2285	1.0848	2.9110	2.6749	3.1047	3.8502	2.7909	3.0998		1.8281	3.7092	3.3632
H12	2.2111	3.5287	2.2303	1.0843	4.0075	3.4796	2.4898	4.3568	3.7919	2.5430	1.8281		5.0129	4.1882
H13	3.4204	2.2823	3.3793	3.9322	1.0835	2.1498	4.3423	2.7043	2.6497	4.2739	3.7092	5.0129		2.5870
H14	3.4212	3.4039	2.2649	3.3252	2.1501	1.0835	4.3357	4.0607	4.1377	2.6968	3.3632	4.1882	2.5870

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.525	C1	C2	H8	111.486
C1	C2	H9	112.396	C1	C3	C4	59.431
C1	C3	C6	104.889	C1	C3	H10	122.676
C1	C4	C3	60.465	C1	C4	H11	119.000
C1	C4	H12	116.764	C2	C1	C3	107.583
C2	C1	C4	118.218	C2	C1	H7	118.835
C2	C5	C6	112.051	C2	C5	H13	122.599
C3	C1	C4	60.104	C3	C1	H7	120.512
C3	C4	H11	117.437	C3	C4	H12	117.636
C3	C6	C5	111.721	C3	C6	H14	122.857
C4	C1	H7	117.588	C4	C3	C6	114.539
C4	C3	H10	119.161	C5	C2	H8	111.170
C5	C2	H9	112.184	C5	C6	H14	125.369
C6	C3	H10	120.688	C6	C5	H13	125.339
H8	C2	H9	106.215	H11	C4	H12	114.880

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.079
2	C	-0.307
3	C	-0.109
4	C	-0.321
5	C	-0.120
6	C	-0.098
7	H	0.119
8	H	0.136
9	H	0.137
10	H	0.118
11	H	0.141
12	H	0.138
13	H	0.122
14	H	0.123

	x	y	z	Total
	0.118	-0.167	-0.090	0.223
CHELPG
AIM
ESP

	x	y	z
x	9.568	0.505	-0.284
y	0.505	8.987	-0.093
z	-0.284	-0.093	6.757

<r²>	129.753
(<r²>)^1/2	11.391

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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