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	hartrees
Energy at 0K	-195.060724
Energy at 298.15K	-195.069916
Nuclear repulsion energy	176.437959

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3238	3079	24.31
2	A'	3219	3062	8.34
3	A'	3154	2999	47.94
4	A'	3136	2982	21.14
5	A'	3086	2935	58.54
6	A'	1535	1460	1.15
7	A'	1513	1439	2.48
8	A'	1400	1331	0.53
9	A'	1272	1210	1.49
10	A'	1234	1174	0.21
11	A'	1153	1097	0.34
12	A'	1052	1000	0.15
13	A'	1007	958	2.30
14	A'	970	922	8.79
15	A'	933	887	0.84
16	A'	802	763	4.31
17	A'	795	756	4.81
18	A'	417	397	0.75
19	A"	3211	3054	25.17
20	A"	3136	2982	0.58
21	A"	3077	2926	49.33
22	A"	1506	1432	0.14
23	A"	1336	1270	5.57
24	A"	1277	1214	1.37
25	A"	1240	1180	0.07
26	A"	1141	1085	0.04
27	A"	1097	1043	3.51
28	A"	1070	1017	0.12
29	A"	1016	966	4.35
30	A"	948	901	0.27
31	A"	823	783	14.52
32	A"	685	652	0.16
33	A"	267	254	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	-0.245	-0.536	0.762
C2	-0.245	-0.536	-0.762
C3	-0.245	0.989	0.778
C4	-0.245	0.989	-0.778
C5	0.940	-1.040	0.000
H6	-0.797	-1.176	1.445
H7	-0.797	-1.176	-1.445
H8	0.610	1.462	1.277
H9	0.610	1.462	-1.277
H10	-1.165	1.416	1.188
H11	-1.165	1.416	-1.188
H12	1.874	-0.477	0.000
H13	1.071	-2.120	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5237	1.5260	2.1679	1.4966	1.0862	2.3628	2.2340	2.9802	2.1997	2.9083	2.2531	2.1949
C2	1.5237		2.1679	1.5260	1.4966	2.3628	1.0862	2.9802	2.2340	2.9083	2.1997	2.2531	2.1949
C3	1.5260	2.1679		1.5563	2.4761	2.3318	3.1519	1.0968	2.2753	1.0936	2.2119	2.6923	3.4645
C4	2.1679	1.5260	1.5563		2.4761	3.1519	2.3318	2.2753	1.0968	2.2119	1.0936	2.6923	3.4645
C5	1.4966	1.4966	2.4761	2.4761		2.2637	2.2637	2.8288	2.8288	3.4462	3.4462	1.0908	1.0870
H6	1.0862	2.3628	2.3318	3.1519	2.2637		2.8896	2.9945	4.0429	2.6302	3.7124	3.1166	2.5429
H7	2.3628	1.0862	3.1519	2.3318	2.2637	2.8896		4.0429	2.9945	3.7124	2.6302	3.1166	2.5429
H8	2.2340	2.9802	1.0968	2.2753	2.8288	2.9945	4.0429		2.5535	1.7778	3.0374	2.6438	3.8303
H9	2.9802	2.2340	2.2753	1.0968	2.8288	4.0429	2.9945	2.5535		3.0374	1.7778	2.6438	3.8303
H10	2.1997	2.9083	1.0936	2.2119	3.4462	2.6302	3.7124	1.7778	3.0374		2.3753	3.7725	4.3483
H11	2.9083	2.1997	2.2119	1.0936	3.4462	3.7124	2.6302	3.0374	1.7778	2.3753		3.7725	4.3483
H12	2.2531	2.2531	2.6923	2.6923	1.0908	3.1166	3.1166	2.6438	2.6438	3.7725	3.7725		1.8287
H13	2.1949	2.1949	3.4645	3.4645	1.0870	2.5429	2.5429	3.8303	3.8303	4.3483	4.3483	1.8287

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.613	C1	C2	C5	59.400
C1	C2	H7	128.957	C1	C3	C4	89.387
C1	C3	H8	115.841	C1	C3	H10	113.193
C1	C5	C2	61.201	C1	C5	H12	120.292
C1	C5	H13	115.416	C2	C1	C3	90.613
C2	C1	C5	59.400	C2	C1	H6	128.957
C2	C4	C3	89.387	C2	C4	H9	115.841
C2	C4	H11	113.193	C2	C5	H12	120.292
C2	C5	H13	115.416	C3	C1	C5	110.007
C3	C1	H6	125.584	C3	C4	H9	117.038
C3	C4	H11	111.991	C4	C2	C5	110.007
C4	C2	H7	125.584	C4	C3	H8	117.038
C4	C3	H10	111.991	C5	C1	H6	121.624
C5	C2	H7	121.624	H8	C3	H10	108.512
H9	C4	H11	108.512	H12	C5	H13	114.217

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)

using model chemistry: HSEh1PBE/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	-0.156
2	C	-0.156
3	C	-0.330
4	C	-0.330
5	C	-0.368
6	H	0.164
7	H	0.164
8	H	0.162
9	H	0.162
10	H	0.171
11	H	0.171
12	H	0.168
13	H	0.177

	x	y	z	Total
	-0.266	-0.080	0.000	0.278
CHELPG
AIM
ESP

	x	y	z
x	6.726	-0.373	0.000
y	-0.373	7.410	0.000
z	0.000	0.000	6.820

<r²>	97.470
(<r²>)^1/2	9.873

All results from a given calculation for C5H8 (Bicyclo[2.1.0]pentane)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Bicyclo[2.1.0]pentane)