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	hartrees
Energy at 0K	-195.315543
Energy at 298.15K	-195.323963
Nuclear repulsion energy	166.934854

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3132	3039	7.08
2	A'	3126	3034	43.54
3	A'	3090	2999	14.69
4	A'	3068	2977	44.89
5	A'	3040	2950	10.88
6	A'	1743	1691	31.60
7	A'	1486	1442	0.10
8	A'	1459	1416	1.79
9	A'	1425	1383	1.05
10	A'	1239	1202	0.18
11	A'	1207	1171	0.43
12	A'	1081	1049	0.79
13	A'	969	940	0.53
14	A'	908	881	45.25
15	A'	879	853	0.63
16	A'	740	718	1.52
17	A'	665	646	1.79
18	A'	378	367	7.25
19	A'	96	93	0.06
20	A"	3219	3123	12.39
21	A"	3094	3003	17.79
22	A"	3036	2946	47.84
23	A"	1445	1402	5.73
24	A"	1267	1229	0.09
25	A"	1226	1190	0.18
26	A"	1201	1165	0.43
27	A"	1177	1142	1.38
28	A"	1025	995	0.12
29	A"	921	893	0.70
30	A"	903	876	1.75
31	A"	799	775	0.04
32	A"	631	612	0.06
33	A"	351	340	0.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.173	-0.423	1.095
C2	0.173	-0.423	-1.095
C3	0.000	0.623	0.000
C4	-0.011	-1.522	0.000
C5	-0.336	1.913	0.000
H6	-0.549	-0.401	1.923
H7	-0.549	-0.401	-1.923
H8	1.188	-0.422	1.518
H9	1.188	-0.422	-1.518
H10	-0.481	2.463	0.931
H11	-0.481	2.463	-0.931
H12	0.715	-2.344	0.000
H13	-1.025	-1.940	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1907	1.5243	1.5626	2.6295	1.0980	3.1032	1.1003	2.8040	2.9638	3.5867	2.2770	2.2214
C2	2.1907		1.5243	1.5626	2.6295	3.1032	1.0980	2.8040	1.1003	3.5867	2.9638	2.2770	2.2214
C3	1.5243	1.5243		2.1451	1.3329	2.2463	2.2463	2.1931	2.1931	2.1178	2.1178	3.0519	2.7600
C4	1.5626	1.5626	2.1451		3.4504	2.2900	2.2900	2.2254	2.2254	4.1196	4.1196	1.0965	1.0967
C5	2.6295	2.6295	1.3329	3.4504		3.0158	3.0158	3.1750	3.1750	1.0914	1.0914	4.3847	3.9138
H6	1.0980	3.1032	2.2463	2.2900	3.0158		3.8453	1.7840	3.8547	3.0314	4.0436	3.0118	2.5083
H7	3.1032	1.0980	2.2463	2.2900	3.0158	3.8453		3.8547	1.7840	4.0436	3.0314	3.0118	2.5083
H8	1.1003	2.8040	2.1931	2.2254	3.1750	1.7840	3.8547		3.0364	3.3850	4.1368	2.4945	3.0832
H9	2.8040	1.1003	2.1931	2.2254	3.1750	3.8547	1.7840	3.0364		4.1368	3.3850	2.4945	3.0832
H10	2.9638	3.5867	2.1178	4.1196	1.0914	3.0314	4.0436	3.3850	4.1368		1.8624	5.0406	4.5330
H11	3.5867	2.9638	2.1178	4.1196	1.0914	4.0436	3.0314	4.1368	3.3850	1.8624		5.0406	4.5330
H12	2.2770	2.2770	3.0519	1.0965	4.3847	3.0118	3.0118	2.4945	2.4945	5.0406	5.0406		1.7862
H13	2.2214	2.2214	2.7600	1.0967	3.9138	2.5083	2.5083	3.0832	3.0832	4.5330	4.5330	1.7862

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.877	C1	C3	C5	133.833
C1	C4	C2	89.014	C1	C4	H12	116.720
C1	C4	H13	112.110	C2	C3	C5	133.833
C2	C4	H12	116.720	C2	C4	H13	112.110
C3	C1	C4	88.031	C3	C1	H6	116.941
C3	C1	H8	112.353	C3	C2	C4	88.031
C3	C2	H7	116.941	C3	C2	H9	112.353
C3	C5	H10	121.434	C3	C5	H11	121.434
C4	C1	H6	117.730	C4	C1	H8	112.219
C4	C2	H7	117.730	C4	C2	H9	112.219
H6	C1	H8	108.492	H7	C2	H9	108.492
H10	C5	H11	117.131	H12	C4	H13	109.059

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

using model chemistry: B3LYP/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	0.768
2	C	0.768
3	C	0.134
4	C	1.316
5	C	1.181
6	H	-0.539
7	H	-0.539
8	H	-0.397
9	H	-0.397
10	H	-0.613
11	H	-0.613
12	H	-0.569
13	H	-0.501

	x	y	z	Total
	0.101	-0.592	0.000	0.600
CHELPG
AIM
ESP

	x	y	z
x	7.479	-0.804	0.000
y	-0.804	11.459	0.000
z	0.000	0.000	8.928

<r²>	117.198
(<r²>)^1/2	10.826

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

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