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	hartrees
Energy at 0K	-233.375666
Energy at 298.15K	-233.384766
Nuclear repulsion energy	226.176759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3244	3108	13.46
2	A	3237	3102	21.50
3	A	3212	3078	11.27
4	A	3209	3075	13.33
5	A	3196	3063	10.06
6	A	3145	3014	20.02
7	A	3080	2952	19.46
8	A	3044	2917	46.58
9	A	1683	1613	5.66
10	A	1478	1417	4.87
11	A	1464	1403	2.87
12	A	1389	1331	2.89
13	A	1386	1328	2.78
14	A	1324	1268	2.07
15	A	1293	1239	0.04
16	A	1205	1155	2.14
17	A	1181	1132	1.86
18	A	1126	1079	0.65
19	A	1093	1047	0.22
20	A	1081	1036	0.91
21	A	1062	1018	4.03
22	A	1041	997	8.78
23	A	1028	985	3.62
24	A	1002	960	2.37
25	A	958	918	2.72
26	A	943	904	6.42
27	A	931	893	5.84
28	A	891	854	4.81
29	A	810	777	7.00
30	A	790	757	13.08
31	A	779	746	0.71
32	A	729	698	45.44
33	A	679	650	2.01
34	A	484	464	6.17
35	A	355	340	0.90
36	A	286	274	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.640	-0.774	-0.385
C2	-0.794	-1.150	-0.036
C3	0.716	0.743	-0.442
C4	1.450	-0.025	0.636
C5	-1.462	0.182	0.204
C6	-0.643	1.209	-0.056
H7	1.179	-1.377	-1.113
H8	-1.277	-1.691	-0.864
H9	-0.852	-1.808	0.844
H10	1.290	1.271	-1.201
H11	1.071	0.055	1.654
H12	2.534	-0.099	0.551
H13	-2.485	0.274	0.567
H14	-0.909	2.261	0.037

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5228	1.5204	1.5025	2.3836	2.3852	1.0878	2.1787	2.1924	2.2961	2.2424	2.2174	3.4312	3.4339
C2	1.5228		2.4554	2.5981	1.5094	2.3639	2.2589	1.1010	1.1004	3.4003	2.7898	3.5383	2.2920	3.4139
C3	1.5204	2.4554		1.5133	2.3407	1.4880	2.2715	3.1749	3.2591	1.0887	2.2340	2.2354	3.3891	2.2747
C4	1.5025	2.5981	1.5133		2.9517	2.5272	2.2260	3.5300	2.9192	2.2541	1.0896	1.0889	3.9472	3.3396
C5	2.3836	1.5094	2.3407	2.9517		1.3394	3.3378	2.1642	2.1773	3.2770	2.9216	4.0207	1.0892	2.1583
C6	2.3852	2.3639	1.4880	2.5272	1.3394		3.3354	3.0769	3.1554	2.2481	2.6826	3.4888	2.1573	1.0891
H7	1.0878	2.2589	2.2715	2.2260	3.3378	3.3354		2.4887	2.8532	2.6518	3.1166	2.4972	4.3560	4.3494
H8	2.1787	1.1010	3.1749	3.5300	2.1642	3.0769	2.4887		1.7637	3.9347	3.8600	4.3657	2.7152	4.0708
H9	2.1924	1.1004	3.2591	2.9192	2.1773	3.1554	2.8532	1.7637		4.2725	2.7970	3.8039	2.6604	4.1487
H10	2.2961	3.4003	1.0887	2.2541	3.2770	2.2481	2.6518	3.9347	4.2725		3.1112	2.5483	4.2865	2.7111
H11	2.2424	2.7898	2.2340	1.0896	2.9216	2.6826	3.1166	3.8600	2.7970	3.1112		1.8378	3.7247	3.3768
H12	2.2174	3.5383	2.2354	1.0889	4.0207	3.4888	2.4972	4.3657	3.8039	2.5483	1.8378		5.0322	4.2051
H13	3.4312	2.2920	3.3891	3.9472	1.0892	2.1573	4.3560	2.7152	2.6604	4.2865	3.7247	5.0322		2.5910
H14	3.4339	3.4139	2.2747	3.3396	2.1583	1.0891	4.3494	4.0708	4.1487	2.7111	3.3768	4.2051	2.5910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.646	C1	C2	H8	111.256
C1	C2	H9	112.389	C1	C3	C4	59.376
C1	C3	C6	104.896	C1	C3	H10	122.428
C1	C4	C3	60.549	C1	C4	H11	118.923
C1	C4	H12	116.767	C2	C1	C3	107.572
C2	C1	C4	118.359	C2	C1	H7	118.887
C2	C5	C6	112.020	C2	C5	H13	122.957
C3	C1	C4	60.075	C3	C1	H7	120.216
C3	C4	H11	117.320	C3	C4	H12	117.490
C3	C6	C5	111.650	C3	C6	H14	123.183
C4	C1	H7	117.595	C4	C3	C6	114.706
C4	C3	H10	119.165	C5	C2	H8	111.047
C5	C2	H9	112.131	C5	C6	H14	125.121
C6	C3	H10	120.710	C6	C5	H13	125.010
H8	C2	H9	106.485	H11	C4	H12	115.051

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

using model chemistry: mPW1PW91/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	0.816
2	C	0.333
3	C	0.663
4	C	0.802
5	C	0.311
6	C	0.257
7	H	-0.501
8	H	-0.199
9	H	-0.180
10	H	-0.493
11	H	-0.470
12	H	-0.512
13	H	-0.399
14	H	-0.429

	x	y	z	Total
	0.197	-0.242	-0.119	0.334
CHELPG
AIM
ESP

	x	y	z
x	10.851	0.455	-0.096
y	0.455	10.319	-0.092
z	-0.096	-0.092	8.327

<r²>	130.902
(<r²>)^1/2	11.441

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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