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	hartrees
Energy at 0K	-193.946913
Energy at 298.15K	-193.956379
Nuclear repulsion energy	176.480483

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3343	3044	41.59
2	A'	3327	3030	2.51
3	A'	3252	2961	84.42
4	A'	3242	2952	23.13
5	A'	3191	2906	81.08
6	A'	1620	1475	1.01
7	A'	1604	1461	1.91
8	A'	1473	1342	1.35
9	A'	1360	1238	1.02
10	A'	1298	1182	0.03
11	A'	1212	1104	0.45
12	A'	1100	1002	0.10
13	A'	1045	951	4.19
14	A'	1018	927	6.40
15	A'	969	883	0.09
16	A'	837	762	0.60
17	A'	831	757	11.18
18	A'	446	406	0.32
19	A"	3320	3023	31.30
20	A"	3230	2942	1.37
21	A"	3178	2894	67.41
22	A"	1588	1446	0.20
23	A"	1424	1296	4.87
24	A"	1360	1238	0.54
25	A"	1316	1198	0.01
26	A"	1214	1105	0.04
27	A"	1179	1074	1.35
28	A"	1146	1044	0.91
29	A"	1052	958	4.63
30	A"	1004	915	0.01
31	A"	844	768	18.56
32	A"	744	677	0.02
33	A"	286	261	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	-0.246	-0.538	0.760
C2	-0.246	-0.538	-0.760
C3	-0.246	0.992	0.780
C4	-0.246	0.992	-0.780
C5	0.943	-1.041	0.000
H6	-0.792	-1.174	1.441
H7	-0.792	-1.174	-1.441
H8	0.605	1.461	1.276
H9	0.605	1.461	-1.276
H10	-1.164	1.412	1.186
H11	-1.164	1.412	-1.186
H12	1.871	-0.481	0.000
H13	1.072	-2.115	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		1.5197	1.5301	2.1706	1.4978	1.0802	2.3554	2.2334	2.9776	2.1968	2.9036	2.2502	2.1911
C2	1.5197		2.1706	1.5301	1.4978	2.3554	1.0802	2.9776	2.2334	2.9036	2.1968	2.2502	2.1911
C3	1.5301	2.1706		1.5598	2.4807	2.3294	3.1499	1.0909	2.2739	1.0881	2.2100	2.6943	3.4637
C4	2.1706	1.5301	1.5598		2.4807	3.1499	2.3294	2.2739	1.0909	2.2100	1.0881	2.6943	3.4637
C5	1.4978	1.4978	2.4807	2.4807		2.2595	2.2595	2.8293	2.8293	3.4439	3.4439	1.0845	1.0815
H6	1.0802	2.3554	2.3294	3.1499	2.2595		2.8826	2.9872	4.0347	2.6244	3.7048	3.1068	2.5376
H7	2.3554	1.0802	3.1499	2.3294	2.2595	2.8826		4.0347	2.9872	3.7048	2.6244	3.1068	2.5376
H8	2.2334	2.9776	1.0909	2.2739	2.8293	2.9872	4.0347		2.5519	1.7716	3.0319	2.6466	3.8257
H9	2.9776	2.2334	2.2739	1.0909	2.8293	4.0347	2.9872	2.5519		3.0319	1.7716	2.6466	3.8257
H10	2.1968	2.9036	1.0881	2.2100	3.4439	2.6244	3.7048	1.7716	3.0319		2.3723	3.7683	4.3408
H11	2.9036	2.1968	2.2100	1.0881	3.4439	3.7048	2.6244	3.0319	1.7716	2.3723		3.7683	4.3408
H12	2.2502	2.2502	2.6943	2.6943	1.0845	3.1068	3.1068	2.6466	2.6466	3.7683	3.7683		1.8190
H13	2.1911	2.1911	3.4637	3.4637	1.0815	2.5376	2.5376	3.8257	3.8257	4.3408	4.3408	1.8190

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	90.750	C1	C2	C5	59.514
C1	C2	H7	129.110	C1	C3	C4	89.250
C1	C3	H8	115.872	C1	C3	H10	112.991
C1	C5	C2	60.972	C1	C5	H12	120.397
C1	C5	H13	115.365	C2	C1	C3	90.750
C2	C1	C5	59.514	C2	C1	H6	129.110
C2	C4	C3	89.250	C2	C4	H9	115.872
C2	C4	H11	112.991	C2	C5	H12	120.397
C2	C5	H13	115.365	C3	C1	C5	110.024
C3	C1	H6	125.460	C3	C4	H9	117.047
C3	C4	H11	111.923	C4	C2	C5	110.024
C4	C2	H7	125.460	C4	C3	H8	117.047
C4	C3	H10	111.923	C5	C1	H6	121.590
C5	C2	H7	121.590	H8	C3	H10	108.785
H9	C4	H11	108.785	H12	C5	H13	114.234

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

using model chemistry: HF/aug-cc-pVDZ

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	0.302
2	C	0.302
3	C	0.512
4	C	0.512
5	C	0.853
6	H	-0.445
7	H	-0.445
8	H	-0.216
9	H	-0.216
10	H	-0.194
11	H	-0.194
12	H	-0.406
13	H	-0.366

	x	y	z	Total
	-0.244	-0.066	0.000	0.252
CHELPG
AIM
ESP

<r²>	98.037
(<r²>)^1/2	9.901

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

using model chemistry: HF/aug-cc-pVDZ

States and conformations

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