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	hartrees
Energy at 0K	-233.359387
Energy at 298.15K	-233.368502
Nuclear repulsion energy	226.552217

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3252	3094	7.85
2	A	3250	3092	29.31
3	A	3225	3069	9.41
4	A	3220	3064	12.79
5	A	3206	3051	11.38
6	A	3158	3005	18.89
7	A	3090	2940	22.26
8	A	3053	2905	43.67
9	A	1703	1620	2.58
10	A	1502	1429	3.03
11	A	1489	1417	1.21
12	A	1406	1338	2.97
13	A	1401	1333	1.63
14	A	1340	1275	1.50
15	A	1314	1250	0.04
16	A	1221	1162	2.34
17	A	1198	1140	2.00
18	A	1144	1088	0.57
19	A	1110	1057	0.72
20	A	1101	1048	0.27
21	A	1082	1030	5.59
22	A	1064	1013	8.53
23	A	1039	988	3.15
24	A	1019	970	1.33
25	A	966	919	1.68
26	A	956	910	5.64
27	A	941	895	5.46
28	A	904	860	3.40
29	A	824	784	7.61
30	A	800	761	11.54
31	A	784	746	0.98
32	A	740	704	36.52
33	A	683	649	1.85
34	A	487	464	5.76
35	A	357	340	0.78
36	A	287	273	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.641	-0.772	-0.385
C2	-0.793	-1.149	-0.037
C3	0.716	0.741	-0.442
C4	1.447	-0.025	0.635
C5	-1.459	0.183	0.206
C6	-0.643	1.208	-0.058
H7	1.178	-1.376	-1.107
H8	-1.277	-1.687	-0.862
H9	-0.851	-1.808	0.838
H10	1.289	1.268	-1.197
H11	1.069	0.054	1.650
H12	2.527	-0.098	0.556
H13	-2.477	0.273	0.570
H14	-0.905	2.256	0.035

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14
C1		1.5232	1.5166	1.4999	2.3819	2.3828	1.0839	2.1777	2.1895	2.2901	2.2379	2.2126	3.4241	3.4260
C2	1.5232		2.4525	2.5951	1.5090	2.3615	2.2548	1.0976	1.0969	3.3952	2.7859	3.5324	2.2854	3.4076
C3	1.5166	2.4525		1.5104	2.3373	1.4877	2.2673	3.1694	3.2547	1.0850	2.2300	2.2315	3.3818	2.2692
C4	1.4999	2.5951	1.5104		2.9452	2.5235	2.2216	3.5250	2.9159	2.2484	1.0858	1.0852	3.9355	3.3307
C5	2.3819	1.5090	2.3373	2.9452		1.3359	3.3336	2.1615	2.1762	3.2713	2.9145	4.0113	1.0843	2.1525
C6	2.3828	2.3615	1.4877	2.5235	1.3359		3.3313	3.0707	3.1530	2.2446	2.6792	3.4831	2.1516	1.0844
H7	1.0839	2.2548	2.2673	2.2216	3.3336	3.3313		2.4867	2.8437	2.6485	3.1082	2.4935	4.3464	4.3403
H8	2.1777	1.0976	3.1694	3.5250	2.1615	3.0707	2.4867		1.7568	3.9284	3.8531	4.3592	2.7078	4.0611
H9	2.1895	1.0969	3.2547	2.9159	2.1762	3.1530	2.8437	1.7568		4.2647	2.7955	3.7962	2.6544	4.1433
H10	2.2901	3.3952	1.0850	2.2484	3.2713	2.2446	2.6485	3.9284	4.2647		3.1033	2.5442	4.2776	2.7035
H11	2.2379	2.7859	2.2300	1.0858	2.9145	2.6792	3.1082	3.8531	2.7955	3.1033		1.8291	3.7129	3.3694
H12	2.2126	3.5324	2.2315	1.0852	4.0113	3.4831	2.4935	4.3592	3.7962	2.5442	1.8291		5.0172	4.1942
H13	3.4241	2.2854	3.3818	3.9355	1.0843	2.1516	4.3464	2.7078	2.6544	4.2776	3.7129	5.0172		2.5866
H14	3.4260	3.4076	2.2692	3.3307	2.1525	1.0844	4.3403	4.0611	4.1433	2.7035	3.3694	4.1942	2.5866

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	103.540	C1	C2	H8	111.355
C1	C2	H9	112.350	C1	C3	C4	59.406
C1	C3	C6	104.955	C1	C3	H10	122.483
C1	C4	C3	60.502	C1	C4	H11	119.005
C1	C4	H12	116.811	C2	C1	C3	107.569
C2	C1	C4	118.277	C2	C1	H7	118.767
C2	C5	C6	112.071	C2	C5	H13	122.753
C3	C1	C4	60.092	C3	C1	H7	120.437
C3	C4	H11	117.463	C3	C4	H12	117.637
C3	C6	C5	111.626	C3	C6	H14	123.059
C4	C1	H7	117.688	C4	C3	C6	114.641
C4	C3	H10	119.151	C5	C2	H8	111.062
C5	C2	H9	112.295	C5	C6	H14	125.260
C6	C3	H10	120.697	C6	C5	H13	125.166
H8	C2	H9	106.362	H11	C4	H12	114.817

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

using model chemistry: mPW1PW91/6-31G**

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	-0.158
2	C	-0.250
3	C	-0.177
4	C	-0.262
5	C	-0.147
6	C	-0.061
7	H	0.133
8	H	0.138
9	H	0.139
10	H	0.131
11	H	0.140
12	H	0.136
13	H	0.118
14	H	0.120

	x	y	z	Total
	0.126	-0.182	-0.083	0.236
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>	129.984
(<r²>)^1/2	11.401

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

using model chemistry: mPW1PW91/6-31G**

States and conformations

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