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	hartrees
Energy at 0K	-233.290358
Energy at 298.15K	-233.299222
Nuclear repulsion energy	223.517068

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3129	3123	17.34
2	A	3125	3119	29.28
3	A	3101	3095	13.01
4	A	3097	3092	16.57
5	A	3084	3078	14.29
6	A	3038	3033	25.49
7	A	2958	2953	23.98
8	A	2934	2928	53.34
9	A	1590	1587	6.19
10	A	1433	1431	3.67
11	A	1423	1420	2.22
12	A	1332	1330	2.89
13	A	1315	1312	1.19
14	A	1259	1257	0.78
15	A	1248	1246	0.65
16	A	1158	1155	2.24
17	A	1135	1133	1.29
18	A	1088	1086	0.44
19	A	1055	1053	0.10
20	A	1038	1036	1.42
21	A	1025	1023	3.74
22	A	1000	998	8.61
23	A	971	969	3.63
24	A	942	940	0.77
25	A	903	902	3.59
26	A	895	893	0.75
27	A	888	886	10.59
28	A	847	845	1.61
29	A	777	776	6.36
30	A	740	739	10.97
31	A	729	728	1.57
32	A	695	693	43.08
33	A	656	654	2.06
34	A	469	468	5.70
35	A	344	343	0.89
36	A	277	277	0.18

Atom	x (Å)	y (Å)	z (Å)
C1	0.649	-0.783	-0.391
C2	-0.802	-1.165	-0.034
C3	0.719	0.759	-0.442
C4	1.477	-0.027	0.637
C5	-1.483	0.182	0.206
C6	-0.656	1.222	-0.053
H7	1.185	-1.385	-1.134
H8	-1.287	-1.717	-0.866
H9	-0.859	-1.826	0.855
H10	1.293	1.296	-1.207
H11	1.111	0.045	1.669
H12	2.568	-0.093	0.539
H13	-2.514	0.271	0.570
H14	-0.926	2.281	0.040

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5427	1.5441	1.5211	2.4149	2.4157	1.0957	2.2015	2.2169	2.3241	2.2677	2.2411	3.4696	3.4718
C2	1.5427		2.4863	2.6346	1.5279	2.3912	2.2814	1.1097	1.1090	3.4382	2.8326	3.5826	2.3143	3.4490
C3	1.5441	2.4863		1.5352	2.3665	1.5021	2.3000	3.2146	3.2943	1.0968	2.2623	2.2598	3.4225	2.2924
C4	1.5211	2.6346	1.5352		2.9985	2.5663	2.2505	3.5714	2.9566	2.2771	1.0976	1.0970	4.0027	3.3850
C5	2.4149	1.5279	2.3665	2.9985		1.3535	3.3709	2.1892	2.2001	3.3077	2.9805	4.0736	1.0971	2.1781
C6	2.4157	2.3912	1.5021	2.5663	1.3535		3.3688	3.1137	3.1863	2.2661	2.7329	3.5316	2.1781	1.0971
H7	1.0957	2.2814	2.3000	2.2505	3.3709	3.3688		2.5080	2.8853	2.6839	3.1474	2.5260	4.3956	4.3897
H8	2.2015	1.1097	3.2146	3.5714	2.1892	3.1137	2.5080		1.7763	3.9812	3.9088	4.4126	2.7420	4.1153
H9	2.2169	1.1090	3.2943	2.9566	2.2001	3.1863	2.8853	1.7763		4.3159	2.8361	3.8530	2.6860	4.1874
H10	2.3241	3.4382	1.0968	2.2771	3.3077	2.2661	2.6839	3.9812	4.3159		3.1415	2.5701	4.3243	2.7291
H11	2.2677	2.8326	2.2623	1.0976	2.9805	2.7329	3.1474	3.9088	2.8361	3.1415		1.8492	3.7939	3.4348
H12	2.2411	3.5826	2.2598	1.0970	4.0736	3.5316	2.5260	4.4126	3.8530	2.5701	1.8492		5.0948	4.2534
H13	3.4696	2.3143	3.4225	4.0027	1.0971	2.1781	4.3956	2.7420	2.6860	4.3243	3.7939	5.0948		2.6160
H14	3.4718	3.4490	2.2924	3.3850	2.1781	1.0971	4.3897	4.1153	4.1874	2.7291	3.4348	4.2534	2.6160

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.710	C1	C2	H8	111.146
C1	C2	H9	112.412	C1	C3	C4	59.205
C1	C3	C6	104.932	C1	C3	H10	122.386
C1	C4	C3	60.691	C1	C4	H11	119.099
C1	C4	H12	116.811	C2	C1	C3	107.310
C2	C1	C4	118.611	C2	C1	H7	118.715
C2	C5	C6	112.034	C2	C5	H13	122.831
C3	C1	C4	60.105	C3	C1	H7	120.262
C3	C4	H11	117.515	C3	C4	H12	117.332
C3	C6	C5	111.835	C3	C6	H14	123.003
C4	C1	H7	117.717	C4	C3	C6	115.329
C4	C3	H10	118.862	C5	C2	H8	111.206
C5	C2	H9	112.118	C5	C6	H14	125.125
C6	C3	H10	120.568	C6	C5	H13	125.117
H8	C2	H9	106.369	H11	C4	H12	114.838

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

using model chemistry: BLYP/aug-cc-pVDZ

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	1.146
2	C	0.923
3	C	1.078
4	C	1.208
5	C	0.557
6	C	0.435
7	H	-0.768
8	H	-0.499
9	H	-0.464
10	H	-0.761
11	H	-0.713
12	H	-0.798
13	H	-0.649
14	H	-0.693

	x	y	z	Total
	0.212	-0.248	-0.134	0.352
CHELPG
AIM
ESP

	x	y	z
x	11.667	0.434	-0.112
y	0.434	11.000	-0.087
z	-0.112	-0.087	8.846

<r²>	134.222
(<r²>)^1/2	11.585

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

using model chemistry: BLYP/aug-cc-pVDZ

States and conformations

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