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	hartrees
Energy at 0K	-195.194996
Energy at 298.15K	-195.204156
Nuclear repulsion energy	176.656737

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3229	3089	23.27
2	A'	3210	3070	8.06
3	A'	3143	3007	47.06
4	A'	3122	2987	24.90
5	A'	3073	2940	67.41
6	A'	1508	1443	1.65
7	A'	1488	1423	3.25
8	A'	1383	1323	0.48
9	A'	1255	1201	1.94
10	A'	1218	1165	0.04
11	A'	1139	1089	0.59
12	A'	1041	996	0.33
13	A'	996	953	3.05
14	A'	960	919	8.42
15	A'	921	881	0.57
16	A'	796	761	7.78
17	A'	786	751	3.79
18	A'	409	391	0.52
19	A"	3201	3062	25.81
20	A"	3126	2990	0.83
21	A"	3064	2931	54.72
22	A"	1477	1413	0.49
23	A"	1319	1261	7.58
24	A"	1260	1205	1.55
25	A"	1222	1169	0.03
26	A"	1124	1075	0.11
27	A"	1080	1033	3.21
28	A"	1055	1009	0.57
29	A"	1007	963	5.75
30	A"	935	895	0.33
31	A"	818	783	17.73
32	A"	674	645	0.24
33	A"	261	250	0.36

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.537	0.762
C2	-0.246	-0.537	-0.762
C3	-0.246	0.987	0.777
C4	-0.246	0.987	-0.777
C5	0.942	-1.035	0.000
H6	-0.794	-1.178	1.443
H7	-0.794	-1.178	-1.443
H8	0.609	1.457	1.276
H9	0.609	1.457	-1.276
H10	-1.164	1.413	1.186
H11	-1.164	1.413	-1.186
H12	1.868	-0.461	0.000
H13	1.080	-2.111	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5232	1.5246	2.1662	1.4959	1.0842	2.3605	2.2295	2.9760	2.1973	2.9052	2.2479	2.1941
C2	1.5232		2.1662	1.5246	1.4959	2.3605	1.0842	2.9760	2.2295	2.9052	2.1973	2.2479	2.1941
C3	1.5246	2.1662		1.5547	2.4702	2.3306	3.1495	1.0949	2.2727	1.0916	2.2086	2.6776	3.4582
C4	2.1662	1.5246	1.5547		2.4702	3.1495	2.3306	2.2727	1.0949	2.2086	1.0916	2.6776	3.4582
C5	1.4959	1.4959	2.4702	2.4702		2.2619	2.2619	2.8185	2.8185	3.4398	3.4398	1.0889	1.0850
H6	1.0842	2.3605	2.3306	3.1495	2.2619		2.8864	2.9894	4.0374	2.6304	3.7099	3.1114	2.5427
H7	2.3605	1.0842	3.1495	2.3306	2.2619	2.8864		4.0374	2.9894	3.7099	2.6304	3.1114	2.5427
H8	2.2295	2.9760	1.0949	2.2727	2.8185	2.9894	4.0374		2.5512	1.7755	3.0335	2.6251	3.8178
H9	2.9760	2.2295	2.2727	1.0949	2.8185	4.0374	2.9894	2.5512		3.0335	1.7755	2.6251	3.8178
H10	2.1973	2.9052	1.0916	2.2086	3.4398	2.6304	3.7099	1.7755	3.0335		2.3713	3.7566	4.3430
H11	2.9052	2.1973	2.2086	1.0916	3.4398	3.7099	2.6304	3.0335	1.7755	2.3713		3.7566	4.3430
H12	2.2479	2.2479	2.6776	2.6776	1.0889	3.1114	3.1114	2.6251	2.6251	3.7566	3.7566		1.8277
H13	2.1941	2.1941	3.4582	3.4582	1.0850	2.5427	2.5427	3.8178	3.8178	4.3430	4.3430	1.8277

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.592	C1	C2	C5	59.396
C1	C2	H7	128.956	C1	C3	C4	89.408
C1	C3	H8	115.691	C1	C3	H10	113.220
C1	C5	C2	61.208	C1	C5	H12	120.011
C1	C5	H13	115.526	C2	C1	C3	90.592
C2	C1	C5	59.396	C2	C1	H6	128.956
C2	C4	C3	89.408	C2	C4	H9	115.691
C2	C4	H11	113.220	C2	C5	H12	120.011
C2	C5	H13	115.526	C3	C1	C5	109.726
C3	C1	H6	125.765	C3	C4	H9	117.071
C3	C4	H11	111.967	C4	C2	C5	109.726
C4	C2	H7	125.765	C4	C3	H8	117.071
C4	C3	H10	111.967	C5	C1	H6	121.668
C5	C2	H7	121.668	H8	C3	H10	108.591
H9	C4	H11	108.591	H12	C5	H13	114.428

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

using model chemistry: B1B95/6-31+G**

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	-0.061
2	C	-0.061
3	C	-0.356
4	C	-0.356
5	C	-0.380
6	H	0.144
7	H	0.144
8	H	0.151
9	H	0.151
10	H	0.157
11	H	0.157
12	H	0.150
13	H	0.159

	x	y	z	Total
	-0.273	-0.058	0.000	0.279
CHELPG
AIM
ESP

	x	y	z
x	7.524	-0.387	0.000
y	-0.387	8.209	0.000
z	0.000	0.000	7.846

<r²>	97.601
(<r²>)^1/2	9.879

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

using model chemistry: B1B95/6-31+G**

States and conformations

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