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	hartrees
Energy at 0K	-233.328810
Energy at 298.15K	-233.337887
Nuclear repulsion energy	226.172479

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3231	3097	9.88
2	A	3229	3095	31.92
3	A	3205	3072	10.88
4	A	3199	3066	13.33
5	A	3185	3053	13.08
6	A	3139	3009	20.47
7	A	3068	2940	23.24
8	A	3033	2907	45.98
9	A	1688	1618	2.63
10	A	1493	1431	2.87
11	A	1481	1419	1.11
12	A	1397	1339	2.90
13	A	1389	1331	1.44
14	A	1329	1274	1.37
15	A	1305	1251	0.04
16	A	1213	1162	2.27
17	A	1190	1141	1.95
18	A	1137	1089	0.52
19	A	1103	1057	0.63
20	A	1093	1048	0.38
21	A	1075	1030	5.10
22	A	1056	1012	8.78
23	A	1030	987	3.08
24	A	1009	967	1.19
25	A	958	918	1.81
26	A	948	908	4.98
27	A	934	895	5.74
28	A	896	859	2.94
29	A	818	784	7.73
30	A	793	760	11.05
31	A	778	745	0.86
32	A	735	704	35.75
33	A	678	650	1.83
34	A	484	464	5.64
35	A	355	340	0.79
36	A	285	273	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.642	-0.774	-0.385
C2	-0.795	-1.150	-0.037
C3	0.716	0.743	-0.442
C4	1.451	-0.025	0.635
C5	-1.462	0.184	0.206
C6	-0.645	1.210	-0.057
H7	1.178	-1.379	-1.110
H8	-1.279	-1.690	-0.863
H9	-0.853	-1.811	0.839
H10	1.290	1.271	-1.199
H11	1.076	0.053	1.653
H12	2.532	-0.099	0.554
H13	-2.481	0.273	0.571
H14	-0.906	2.260	0.035

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5257	1.5195	1.5024	2.3860	2.3866	1.0855	2.1813	2.1934	2.2943	2.2422	2.2162	3.4296	3.4315
C2	1.5257		2.4563	2.6004	1.5111	2.3649	2.2580	1.0994	1.0986	3.4004	2.7936	3.5391	2.2887	3.4127
C3	1.5195	2.4563		1.5132	2.3408	1.4894	2.2714	3.1747	3.2603	1.0867	2.2345	2.2351	3.3870	2.2719
C4	1.5024	2.6004	1.5132		2.9519	2.5289	2.2251	3.5315	2.9227	2.2517	1.0873	1.0868	3.9439	3.3373
C5	2.3860	1.5111	2.3408	2.9519		1.3382	3.3384	2.1649	2.1796	3.2759	2.9243	4.0193	1.0860	2.1560
C6	2.3866	2.3649	1.4894	2.5289	1.3382		3.3361	3.0757	3.1581	2.2471	2.6872	3.4894	2.1552	1.0861
H7	1.0855	2.2580	2.2714	2.2251	3.3384	3.3361		2.4897	2.8484	2.6535	3.1133	2.4974	4.3525	4.3466
H8	2.1813	1.0994	3.1747	3.5315	2.1649	3.0757	2.4897		1.7587	3.9348	3.8622	4.3666	2.7118	4.0675
H9	2.1934	1.0986	3.2603	2.9227	2.1796	3.1581	2.8484	1.7587		4.2719	2.8040	3.8049	2.6583	4.1501
H10	2.2943	3.4004	1.0867	2.2517	3.2759	2.2471	2.6535	3.9348	4.2719		3.1082	2.5474	4.2837	2.7061
H11	2.2422	2.7936	2.2345	1.0873	2.9243	2.6872	3.1133	3.8622	2.8040	3.1082		1.8310	3.7245	3.3786
H12	2.2162	3.5391	2.2351	1.0868	4.0193	3.4894	2.4974	4.3666	3.8049	2.5474	1.8310		5.0272	4.2016
H13	3.4296	2.2887	3.3870	3.9439	1.0860	2.1552	4.3525	2.7118	2.6583	4.2837	3.7245	5.0272		2.5912
H14	3.4315	3.4127	2.2719	3.3373	2.1560	1.0861	4.3466	4.0675	4.1501	2.7061	3.3786	4.2016	2.5912

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.564	C1	C2	H8	111.351
C1	C2	H9	112.379	C1	C3	C4	59.391
C1	C3	C6	104.966	C1	C3	H10	122.496
C1	C4	C3	60.512	C1	C4	H11	119.079
C1	C4	H12	116.811	C2	C1	C3	107.532
C2	C1	C4	118.354	C2	C1	H7	118.729
C2	C5	C6	112.057	C2	C5	H13	122.745
C3	C1	C4	60.097	C3	C1	H7	120.450
C3	C4	H11	117.531	C3	C4	H12	117.617
C3	C6	C5	111.645	C3	C6	H14	123.037
C4	C1	H7	117.682	C4	C3	C6	114.747
C4	C3	H10	119.100	C5	C2	H8	111.075
C5	C2	H9	112.312	C5	C6	H14	125.265
C6	C3	H10	120.657	C6	C5	H13	125.188
H8	C2	H9	106.286	H11	C4	H12	114.739

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

using model chemistry: B3PW91/6-31G**

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	-0.151
2	C	-0.245
3	C	-0.169
4	C	-0.257
5	C	-0.141
6	C	-0.057
7	H	0.128
8	H	0.134
9	H	0.135
10	H	0.126
11	H	0.137
12	H	0.133
13	H	0.112
14	H	0.115

	x	y	z	Total
	0.128	-0.184	-0.083	0.239
CHELPG
AIM
ESP

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²>	130.384
(<r²>)^1/2	11.419

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

using model chemistry: B3PW91/6-31G**

States and conformations

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