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	hartrees
Energy at 0K	-233.094432
Energy at 298.15K	-233.103320
Nuclear repulsion energy	224.572390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3147	3129	10.00
2	A	3143	3125	25.05
3	A	3118	3100	8.75
4	A	3111	3093	12.51
5	A	3096	3078	12.19
6	A	3048	3030	18.11
7	A	2980	2962	19.91
8	A	2946	2929	43.60
9	A	1623	1614	3.58
10	A	1407	1399	3.36
11	A	1391	1383	2.08
12	A	1332	1324	3.30
13	A	1328	1320	0.66
14	A	1270	1263	1.29
15	A	1238	1230	0.01
16	A	1162	1155	1.78
17	A	1135	1129	1.92
18	A	1082	1076	1.08
19	A	1052	1046	0.08
20	A	1037	1031	0.73
21	A	1023	1017	2.77
22	A	1000	994	8.55
23	A	993	987	2.29
24	A	960	955	2.91
25	A	930	925	2.60
26	A	905	899	2.59
27	A	900	895	7.21
28	A	858	853	2.65
29	A	781	777	7.32
30	A	766	762	10.31
31	A	752	747	0.45
32	A	702	698	32.44
33	A	654	650	1.69
34	A	465	462	5.26
35	A	345	343	0.84
36	A	275	274	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	-0.781	-0.388
C2	-0.801	-1.153	-0.039
C3	0.722	0.750	-0.443
C4	1.459	-0.031	0.640
C5	-1.471	0.184	0.207
C6	-0.643	1.219	-0.057
H7	1.184	-1.391	-1.124
H8	-1.294	-1.702	-0.873
H9	-0.863	-1.823	0.848
H10	1.305	1.287	-1.205
H11	1.076	0.049	1.669
H12	2.554	-0.107	0.553
H13	-2.503	0.277	0.576
H14	-0.909	2.282	0.034

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5306	1.5338	1.5124	2.3980	2.4003	1.0991	2.1984	2.2086	2.3205	2.2607	2.2345	3.4554	3.4594
C2	1.5306		2.4704	2.6133	1.5159	2.3775	2.2749	1.1137	1.1130	3.4282	2.8085	3.5633	2.3066	3.4381
C3	1.5338	2.4704		1.5250	2.3557	1.4939	2.2939	3.2031	3.2853	1.1004	2.2534	2.2543	3.4145	2.2879
C4	1.5124	2.6133	1.5250		2.9699	2.5432	2.2446	3.5587	2.9403	2.2726	1.1014	1.1003	3.9746	3.3656
C5	2.3980	1.5159	2.3557	2.9699		1.3511	3.3620	2.1804	2.1928	3.3043	2.9403	4.0499	1.0999	2.1790
C6	2.4003	2.3775	1.4939	2.5432	1.3511		3.3601	3.1017	3.1808	2.2627	2.7028	3.5143	2.1786	1.0999
H7	1.0991	2.2749	2.2939	2.2446	3.3620	3.3601		2.5106	2.8751	2.6822	3.1449	2.5171	4.3895	4.3836
H8	2.1984	1.1137	3.2031	3.5587	2.1804	3.1017	2.5106		1.7787	3.9753	3.8923	4.4025	2.7343	4.1041
H9	2.2086	1.1130	3.2853	2.9403	2.1928	3.1808	2.8751	1.7787		4.3113	2.8173	3.8341	2.6780	4.1852
H10	2.3205	3.4282	1.1004	2.2726	3.3043	2.2627	2.6822	3.9753	4.3113		3.1382	2.5677	4.3239	2.7255
H11	2.2607	2.8085	2.2534	1.1014	2.9403	2.7028	3.1449	3.8923	2.8173	3.1382		1.8584	3.7492	3.4065
H12	2.2345	3.5633	2.2543	1.1003	4.0499	3.5143	2.5171	4.4025	3.8341	2.5677	1.8584		5.0710	4.2391
H13	3.4554	2.3066	3.4145	3.9746	1.0999	2.1786	4.3895	2.7343	2.6780	4.3239	3.7492	5.0710		2.6185
H14	3.4594	3.4381	2.2879	3.3656	2.1790	1.0999	4.3836	4.1041	4.1852	2.7255	3.4065	4.2391	2.6185

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.834	C1	C2	H8	111.509
C1	C2	H9	112.359	C1	C3	C4	59.264
C1	C3	C6	104.883	C1	C3	H10	122.653
C1	C4	C3	60.659	C1	C4	H11	118.907
C1	C4	H12	116.687	C2	C1	C3	107.440
C2	C1	C4	118.361	C2	C1	H7	118.866
C2	C5	C6	111.914	C2	C5	H13	122.922
C3	C1	C4	60.077	C3	C1	H7	120.305
C3	C4	H11	117.264	C3	C4	H12	117.423
C3	C6	C5	111.696	C3	C6	H14	123.069
C4	C1	H7	117.650	C4	C3	C6	114.797
C4	C3	H10	119.025	C5	C2	H8	111.108
C5	C2	H9	112.134	C5	C6	H14	125.195
C6	C3	H10	120.682	C6	C5	H13	125.152
H8	C2	H9	106.038	H11	C4	H12	115.143

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

using model chemistry: PBEPBE/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	-0.098
2	C	0.065
3	C	-0.062
4	C	0.043
5	C	-0.065
6	C	0.053
7	H	-0.009
8	H	0.036
9	H	0.037
10	H	-0.009
11	H	0.025
12	H	0.027
13	H	-0.021
14	H	-0.020

	x	y	z	Total
	0.152	-0.221	-0.114	0.291
CHELPG
AIM
ESP

	x	y	z
x	10.282	0.500	-0.371
y	0.500	9.583	-0.089
z	-0.371	-0.089	7.105

<r²>	132.368
(<r²>)^1/2	11.505

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

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

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