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	hartrees
Energy at 0K	-195.018545
Energy at 298.15K	-195.026858
Nuclear repulsion energy	166.704857

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3086	3035	8.73
2	A'	3074	3023	39.38
3	A'	3035	2985	18.74
4	A'	3016	2967	40.97
5	A'	2984	2935	12.89
6	A'	1718	1689	19.62
7	A'	1477	1453	0.02
8	A'	1452	1428	1.72
9	A'	1416	1393	0.53
10	A'	1231	1210	0.14
11	A'	1195	1175	0.06
12	A'	1067	1050	0.10
13	A'	964	948	0.34
14	A'	874	860	0.31
15	A'	854	840	41.08
16	A'	737	725	2.48
17	A'	647	636	1.61
18	A'	371	365	5.05
19	A'	103	101	0.03
20	A"	3165	3113	13.71
21	A"	3039	2989	19.43
22	A"	2980	2931	42.76
23	A"	1438	1414	2.49
24	A"	1255	1234	0.22
25	A"	1215	1195	0.08
26	A"	1190	1170	1.42
27	A"	1160	1141	2.36
28	A"	1020	1004	0.15
29	A"	923	907	0.84
30	A"	894	879	0.79
31	A"	792	779	0.15
32	A"	625	615	0.14
33	A"	344	338	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.264	-0.381	1.094
C2	0.264	-0.381	-1.094
C3	-0.112	0.613	0.000
C4	0.264	-1.494	0.000
C5	-0.712	1.809	0.000
H6	-0.431	-0.490	1.944
H7	-0.431	-0.490	-1.944
H8	1.277	-0.199	1.499
H9	1.277	-0.199	-1.499
H10	-0.970	2.322	0.933
H11	-0.970	2.322	-0.933
H12	1.112	-2.198	0.000
H13	-0.676	-2.069	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1880	1.5250	1.5611	2.6351	1.1037	3.1188	1.1062	2.7900	2.9749	3.5965	2.2844	2.2206
C2	2.1880		1.5250	1.5611	2.6351	3.1188	1.1037	2.7900	1.1062	3.5965	2.9749	2.2844	2.2206
C3	1.5250	1.5250		2.1406	1.3380	2.2579	2.2579	2.1992	2.1992	2.1275	2.1275	3.0658	2.7405
C4	1.5611	1.5611	2.1406		3.4445	2.2963	2.2963	2.2255	2.2255	4.1176	4.1176	1.1018	1.1018
C5	2.6351	2.6351	1.3380	3.4445		3.0238	3.0238	3.1992	3.1992	1.0956	1.0956	4.4025	3.8781
H6	1.1037	3.1188	2.2579	2.2963	3.0238		3.8888	1.7890	3.8549	3.0357	4.0590	3.0132	2.5169
H7	3.1188	1.1037	2.2579	2.2963	3.0238	3.8888		3.8549	1.7890	4.0590	3.0357	3.0132	2.5169
H8	1.1062	2.7900	2.1992	2.2255	3.1992	1.7890	3.8549		2.9983	3.4234	4.1614	2.5044	3.0920
H9	2.7900	1.1062	2.1992	2.2255	3.1992	3.8549	1.7890	2.9983		4.1614	3.4234	2.5044	3.0920
H10	2.9749	3.5965	2.1275	4.1176	1.0956	3.0357	4.0590	3.4234	4.1614		1.8668	5.0626	4.4982
H11	3.5965	2.9749	2.1275	4.1176	1.0956	4.0590	3.0357	4.1614	3.4234	1.8668		5.0626	4.4982
H12	2.2844	2.2844	3.0658	1.1018	4.4025	3.0132	3.0132	2.5044	2.5044	5.0626	5.0626		1.7927
H13	2.2206	2.2206	2.7405	1.1018	3.8781	2.5169	2.5169	3.0920	3.0920	4.4982	4.4982	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.679	C1	C3	C5	133.868
C1	C4	C2	88.979	C1	C4	H12	117.101
C1	C4	H13	111.841	C2	C3	C5	133.868
C2	C4	H12	117.101	C2	C4	H13	111.841
C3	C1	C4	87.824	C3	C1	H6	117.500
C3	C1	H8	112.428	C3	C2	C4	87.824
C3	C2	H7	117.500	C3	C2	H9	112.428
C3	C5	H10	121.577	C3	C5	H11	121.577
C4	C1	H6	118.001	C4	C1	H8	111.966
C4	C2	H7	118.001	C4	C2	H9	111.966
H6	C1	H8	108.106	H7	C2	H9	108.106
H10	C5	H11	116.846	H12	C4	H13	108.880

All results from a given calculation for C₅H₈ (Cyclobutane, methylene-)

using model chemistry: PBEPBEultrafine/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	-0.352
2	C	-0.352
3	C	0.223
4	C	-0.314
5	C	-0.459
6	H	0.162
7	H	0.162
8	H	0.166
9	H	0.166
10	H	0.143
11	H	0.143
12	H	0.149
13	H	0.162

	x	y	z	Total
	0.194	-0.513	0.000	0.548
CHELPG
AIM
ESP

	x	y	z
x	6.254	-1.743	0.000
y	-1.743	9.168	0.000
z	0.000	0.000	7.522

<r²>	116.693
(<r²>)^1/2	10.802

All results from a given calculation for C5H8 (Cyclobutane, methylene-)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₅H₈ (Cyclobutane, methylene-)