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	hartrees
Energy at 0K	-233.331799
Energy at 298.15K	-233.340864
Nuclear repulsion energy	225.790315

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3223	3110	6.58
2	A	3221	3108	26.44
3	A	3196	3084	8.64
4	A	3187	3076	12.63
5	A	3174	3063	10.84
6	A	3123	3014	17.68
7	A	3061	2954	20.72
8	A	3025	2919	44.26
9	A	1681	1622	3.14
10	A	1459	1408	3.51
11	A	1444	1393	2.16
12	A	1377	1329	4.53
13	A	1374	1326	0.51
14	A	1318	1272	1.61
15	A	1282	1237	0.02
16	A	1198	1156	2.15
17	A	1175	1134	1.72
18	A	1119	1079	1.06
19	A	1087	1049	0.25
20	A	1077	1039	0.53
21	A	1057	1020	4.02
22	A	1041	1005	8.03
23	A	1024	989	2.74
24	A	1000	965	1.91
25	A	956	923	1.87
26	A	944	911	5.61
27	A	928	895	5.90
28	A	888	857	3.80
29	A	808	780	7.42
30	A	789	761	12.06
31	A	775	748	0.80
32	A	729	704	36.17
33	A	676	652	1.64
34	A	481	464	5.55
35	A	354	341	0.86
36	A	284	274	0.24

Atom	x (Å)	y (Å)	z (Å)
C1	0.641	-0.776	-0.385
C2	-0.796	-1.150	-0.037
C3	0.718	0.744	-0.442
C4	1.453	-0.026	0.636
C5	-1.464	0.183	0.205
C6	-0.644	1.211	-0.056
H7	1.181	-1.384	-1.113
H8	-1.283	-1.693	-0.868
H9	-0.857	-1.814	0.844
H10	1.294	1.276	-1.203
H11	1.075	0.055	1.660
H12	2.540	-0.101	0.550
H13	-2.490	0.275	0.570
H14	-0.909	2.267	0.034

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5246	1.5225	1.5045	2.3869	2.3883	1.0917	2.1852	2.1982	2.3033	2.2489	2.2214	3.4374	3.4400
C2	1.5246		2.4577	2.6020	1.5106	2.3658	2.2626	1.1055	1.1048	3.4074	2.7978	3.5452	2.2955	3.4194
C3	1.5225	2.4577		1.5152	2.3438	1.4900	2.2783	3.1812	3.2676	1.0928	2.2405	2.2401	3.3957	2.2785
C4	1.5045	2.6020	1.5152		2.9556	2.5307	2.2310	3.5388	2.9285	2.2590	1.0939	1.0930	3.9543	3.3462
C5	2.3869	1.5106	2.3438	2.9556		1.3410	3.3448	2.1684	2.1827	3.2839	2.9285	4.0284	1.0925	2.1634
C6	2.3883	2.3658	1.4900	2.5307	1.3410		3.3432	3.0818	3.1635	2.2523	2.6898	3.4961	2.1624	1.0924
H7	1.0917	2.2626	2.2783	2.2310	3.3448	3.3432		2.4954	2.8581	2.6635	3.1255	2.5015	4.3655	4.3598
H8	2.1852	1.1055	3.1812	3.5388	2.1684	3.0818	2.4954		1.7676	3.9454	3.8729	4.3767	2.7194	4.0780
H9	2.1982	1.1048	3.2676	2.9285	2.1827	3.1635	2.8581	1.7676		4.2855	2.8092	3.8156	2.6656	4.1610
H10	2.3033	3.4074	1.0928	2.2590	3.2839	2.2523	2.6635	3.9454	4.2855		3.1199	2.5538	4.2966	2.7136
H11	2.2489	2.7978	2.2405	1.0939	2.9285	2.6898	3.1255	3.8729	2.8092	3.1199		1.8441	3.7337	3.3871
H12	2.2214	3.5452	2.2401	1.0930	4.0284	3.4961	2.5015	4.3767	3.8156	2.5538	1.8441		5.0433	4.2151
H13	3.4374	2.2955	3.3957	3.9543	1.0925	2.1624	4.3655	2.7194	2.6656	4.2966	3.7337	5.0433		2.5986
H14	3.4400	3.4194	2.2785	3.3462	2.1634	1.0924	4.3598	4.0780	4.1610	2.7136	3.3871	4.2151	2.5986

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.701	C1	C2	H8	111.378
C1	C2	H9	112.459	C1	C3	C4	59.376
C1	C3	C6	104.895	C1	C3	H10	122.604
C1	C4	C3	60.554	C1	C4	H11	119.038
C1	C4	H12	116.676	C2	C1	C3	107.526
C2	C1	C4	118.412	C2	C1	H7	118.793
C2	C5	C6	111.988	C2	C5	H13	122.920
C3	C1	C4	60.070	C3	C1	H7	120.378
C3	C4	H11	117.437	C3	C4	H12	117.471
C3	C6	C5	111.660	C3	C6	H14	123.109
C4	C1	H7	117.602	C4	C3	C6	114.726
C4	C3	H10	119.155	C5	C2	H8	111.019
C5	C2	H9	112.209	C5	C6	H14	125.191
C6	C3	H10	120.618	C6	C5	H13	125.082
H8	C2	H9	106.203	H11	C4	H12	114.976

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

using model chemistry: B3PW91/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	-0.122
2	C	0.046
3	C	-0.083
4	C	0.017
5	C	-0.089
6	C	0.030
7	H	0.010
8	H	0.049
9	H	0.049
10	H	0.010
11	H	0.040
12	H	0.041
13	H	0.000
14	H	0.002

	x	y	z	Total
	0.136	-0.206	-0.108	0.270
CHELPG
AIM
ESP

<r²>	131.035
(<r²>)^1/2	11.447

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

using model chemistry: B3PW91/cc-pVDZ

States and conformations

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