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	hartrees
Energy at 0K	-38.598484
Energy at 298.15K	-38.607561
Nuclear repulsion energy	117.069406

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3189	3107	22.65
2	A	3182	3101	51.22
3	A	3152	3072	30.34
4	A	3149	3068	22.00
5	A	3137	3057	12.50
6	A	3082	3004	32.73
7	A	3016	2939	39.83
8	A	2977	2901	66.38
9	A	1624	1582	4.78
10	A	1507	1468	3.75
11	A	1481	1443	3.75
12	A	1377	1342	4.28
13	A	1360	1326	0.88
14	A	1309	1276	1.54
15	A	1306	1273	0.59
16	A	1202	1171	5.29
17	A	1180	1150	1.35
18	A	1133	1104	0.88
19	A	1102	1074	0.77
20	A	1094	1067	0.49
21	A	1074	1047	10.06
22	A	1056	1029	9.79
23	A	1012	987	2.33
24	A	987	962	0.91
25	A	957	933	1.57
26	A	930	906	12.00
27	A	919	895	1.89
28	A	881	859	1.60
29	A	807	787	12.72
30	A	758	739	22.01
31	A	753	733	3.80
32	A	739	720	48.97
33	A	680	663	1.47
34	A	486	474	7.08
35	A	351	342	1.03
36	A	280	273	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.634	-0.787	-0.400
C2	-0.828	-1.147	-0.040
C3	0.730	0.763	-0.450
C4	1.476	-0.040	0.646
C5	-1.492	0.221	0.195
C6	-0.645	1.252	-0.062
H7	1.157	-1.401	-1.130
H8	-1.319	-1.690	-0.863
H9	-0.891	-1.793	0.850
H10	1.311	1.292	-1.203
H11	1.102	0.037	1.666
H12	2.558	-0.122	0.563
H13	-2.518	0.322	0.542
H14	-0.898	2.307	0.018

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5485	1.5545	1.5372	2.4272	2.4308	1.0871	2.2011	2.2137	2.3294	2.2730	2.2518	3.4723	3.4780
C2	1.5485		2.4994	2.6467	1.5380	2.4058	2.2791	1.1018	1.1012	3.4463	2.8344	3.5887	2.3136	3.4549
C3	1.5545	2.4994		1.5500	2.3773	1.5104	2.3079	3.2237	3.2948	1.0876	2.2681	2.2693	3.4254	2.2922
C4	1.5372	2.6467	1.5500		3.0133	2.5819	2.2604	3.5797	2.9528	2.2848	1.0888	1.0884	4.0118	3.3962
C5	2.4272	1.5380	2.3773	3.0133		1.3593	3.3766	2.1909	2.2010	3.3105	2.9874	4.0811	1.0880	2.1765
C6	2.4308	2.4058	1.5104	2.5819	1.3593		3.3798	3.1230	3.1881	2.2647	2.7407	3.5405	2.1767	1.0879
H7	1.0871	2.2791	2.3079	2.2604	3.3766	3.3798		2.5073	2.8754	2.6980	3.1442	2.5422	4.3899	4.3916
H8	2.2011	1.1018	3.2237	3.5797	2.1909	3.1230	2.5073		1.7680	3.9910	3.9034	4.4185	2.7316	4.1149
H9	2.2137	1.1012	3.2948	2.9528	2.2010	3.1881	2.8754	1.7680		4.3105	2.8259	3.8433	2.6866	4.1834
H10	2.3294	3.4463	1.0876	2.2848	3.3105	2.2647	2.6980	3.9910	4.3105		3.1385	2.5832	4.3182	2.7204
H11	2.2730	2.8344	2.2681	1.0888	2.9874	2.7407	3.1442	3.9034	2.8259	3.1385		1.8338	3.8011	3.4446
H12	2.2518	3.5887	2.2693	1.0884	4.0811	3.5405	2.5422	4.4185	3.8433	2.5832	1.8338		5.0956	4.2589
H13	3.4723	2.3136	3.4254	4.0118	1.0880	2.1767	4.3899	2.7316	2.6866	4.3182	3.8011	5.0956		2.6149
H14	3.4780	3.4549	2.2922	3.3962	2.1765	1.0879	4.3916	4.1149	4.1834	2.7204	3.4446	4.2589	2.6149

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.700	C1	C2	H8	111.188
C1	C2	H9	112.228	C1	C3	C4	59.357
C1	C3	C6	104.947	C1	C3	H10	122.704
C1	C4	C3	60.465	C1	C4	H11	118.911
C1	C4	H12	117.080	C2	C1	C3	107.314
C2	C1	C4	118.129	C2	C1	H7	118.654
C2	C5	C6	112.128	C2	C5	H13	122.618
C3	C1	C4	60.178	C3	C1	H7	120.746
C3	C4	H11	117.450	C3	C4	H12	117.582
C3	C6	C5	111.764	C3	C6	H14	122.987
C4	C1	H7	117.914	C4	C3	C6	115.047
C4	C3	H10	119.005	C5	C2	H8	111.116
C5	C2	H9	111.959	C5	C6	H14	125.235
C6	C3	H10	120.443	C6	C5	H13	125.248
H8	C2	H9	106.748	H11	C4	H12	114.762

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

using model chemistry: B3LYP/CEP-121G

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	-0.072
2	C	-0.357
3	C	-0.108
4	C	-0.400
5	C	-0.176
6	C	-0.086
7	H	0.158
8	H	0.140
9	H	0.142
10	H	0.160
11	H	0.152
12	H	0.141
13	H	0.148
14	H	0.157

	x	y	z	Total
	0.140	-0.241	-0.125	0.306
CHELPG
AIM
ESP

	x	y	z
x	10.404	0.622	-0.232
y	0.622	9.814	-0.136
z	-0.232	-0.136	7.483

<r²>	111.695
(<r²>)^1/2	10.569

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

using model chemistry: B3LYP/CEP-121G

States and conformations

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