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	hartrees
Energy at 0K	-195.367780
Energy at 298.15K	-195.376229
Nuclear repulsion energy	167.699111

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3126	3022	8.17
2	A'	3114	3010	43.41
3	A'	3079	2976	18.65
4	A'	3063	2961	39.92
5	A'	3036	2934	9.75
6	A'	1743	1685	27.55
7	A'	1501	1451	0.07
8	A'	1475	1426	1.44
9	A'	1443	1395	0.94
10	A'	1260	1218	0.18
11	A'	1223	1182	0.25
12	A'	1096	1059	0.50
13	A'	966	934	0.69
14	A'	912	882	42.25
15	A'	881	851	0.48
16	A'	745	721	1.63
17	A'	667	645	1.53
18	A'	385	372	6.35
19	A'	89	86	0.04
20	A"	3203	3096	12.46
21	A"	3082	2979	16.95
22	A"	3032	2931	47.36
23	A"	1461	1412	4.82
24	A"	1282	1240	0.05
25	A"	1241	1200	0.01
26	A"	1226	1185	0.78
27	A"	1190	1150	1.82
28	A"	1043	1008	0.10
29	A"	921	890	0.50
30	A"	907	877	1.98
31	A"	810	783	0.04
32	A"	639	618	0.04
33	A"	358	346	0.12

Atom	x (Å)	y (Å)	z (Å)
C1	0.153	-0.423	1.093
C2	0.153	-0.423	-1.093
C3	0.000	0.622	0.000
C4	-0.019	-1.520	0.000
C5	-0.290	1.912	0.000
H6	-0.577	-0.402	1.901
H7	-0.577	-0.402	-1.901
H8	1.153	-0.425	1.533
H9	1.153	-0.425	-1.533
H10	-0.416	2.463	0.924
H11	-0.416	2.463	-0.924
H12	0.711	-2.327	0.000
H13	-1.019	-1.950	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1852	1.5197	1.5575	2.6160	1.0899	3.0818	1.0923	2.8094	2.9470	3.5667	2.2647	2.2133
C2	2.1852		1.5197	1.5575	2.6160	3.0818	1.0899	2.8094	1.0923	3.5667	2.9470	2.2647	2.2133
C3	1.5197	1.5197		2.1417	1.3223	2.2351	2.2351	2.1854	2.1854	2.1016	2.1016	3.0333	2.7663
C4	1.5575	1.5575	2.1417		3.4423	2.2752	2.2752	2.2182	2.2182	4.1080	4.1080	1.0881	1.0886
C5	2.6160	2.6160	1.3223	3.4423		3.0083	3.0083	3.1458	3.1458	1.0830	1.0830	4.3555	3.9299
H6	1.0899	3.0818	2.2351	2.2752	3.0083		3.8027	1.7689	3.8454	3.0316	4.0268	2.9967	2.4914
H7	3.0818	1.0899	2.2351	2.2752	3.0083	3.8027		3.8454	1.7689	4.0268	3.0316	2.9967	2.4914
H8	1.0923	2.8094	2.1854	2.2182	3.1458	1.7689	3.8454		3.0658	3.3433	4.1037	2.4822	3.0644
H9	2.8094	1.0923	2.1854	2.2182	3.1458	3.8454	1.7689	3.0658		4.1037	3.3433	2.4822	3.0644
H10	2.9470	3.5667	2.1016	4.1080	1.0830	3.0316	4.0268	3.3433	4.1037		1.8471	5.0069	4.5490
H11	3.5667	2.9470	2.1016	4.1080	1.0830	4.0268	3.0316	4.1037	3.3433	1.8471		5.0069	4.5490
H12	2.2647	2.2647	3.0333	1.0881	4.3555	2.9967	2.9967	2.4822	2.4822	5.0069	5.0069		1.7702
H13	2.2133	2.2133	2.7663	1.0886	3.9299	2.4914	2.4914	3.0644	3.0644	4.5490	4.5490	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.936	C1	C3	C5	133.874
C1	C4	C2	89.100	C1	C4	H12	116.627
C1	C4	H13	112.318	C2	C3	C5	133.874
C2	C4	H12	116.627	C2	C4	H13	112.318
C3	C1	C4	88.203	C3	C1	H6	116.890
C3	C1	H8	112.552	C3	C2	C4	88.203
C3	C2	H7	116.890	C3	C2	H9	112.552
C3	C5	H10	121.482	C3	C5	H11	121.482
C4	C1	H6	117.411	C4	C1	H8	112.491
C4	C2	H7	117.411	C4	C2	H9	112.491
H6	C1	H8	108.312	H7	C2	H9	108.312
H10	C5	H11	117.035	H12	C4	H13	108.831

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

using model chemistry: B3LYP/cc-pVTZ

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	ESP
1	C	-0.188	-0.048
2	C	-0.188	-0.048
3	C	0.081	0.225
4	C	-0.159	-0.069
5	C	-0.293	-0.685
6	H	0.089	0.031
7	H	0.089	0.031
8	H	0.092	0.032
9	H	0.092	0.032
10	H	0.103	0.220
11	H	0.103	0.220
12	H	0.089	0.025
13	H	0.090	0.034

	x	y	z	Total
	0.087	-0.553	0.000	0.560
CHELPG
AIM
ESP	0.111	-0.550	0.000	0.561

	x	y	z
x	10.879	0.002	-0.324
y	0.002	8.317	-0.004
z	-0.324	-0.004	6.469

<r²>	116.244
(<r²>)^1/2	10.782

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

using model chemistry: B3LYP/cc-pVTZ

States and conformations

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