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	hartrees
Energy at 0K	-195.093166
Energy at 298.15K	-195.101495
HF Energy	-195.093166
Nuclear repulsion energy	167.222227

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3066	3029	7.10
2	A'	3059	3022	35.02
3	A'	3022	2985	13.68
4	A'	3003	2966	40.36
5	A'	2973	2937	10.07
6	A'	1695	1675	32.16
7	A'	1445	1427	0.19
8	A'	1419	1402	2.09
9	A'	1391	1374	1.04
10	A'	1209	1195	0.06
11	A'	1181	1166	0.31
12	A'	1052	1040	0.69
13	A'	955	944	0.65
14	A'	867	856	7.15
15	A'	864	853	36.21
16	A'	729	720	2.12
17	A'	647	639	1.91
18	A'	375	370	7.06
19	A'	105	104	0.08
20	A"	3149	3111	10.54
21	A"	3025	2989	18.88
22	A"	2969	2933	42.19
23	A"	1404	1387	6.21
24	A"	1238	1223	0.05
25	A"	1196	1182	0.06
26	A"	1181	1166	1.07
27	A"	1147	1133	1.95
28	A"	1005	993	0.15
29	A"	909	898	0.74
30	A"	886	875	1.56
31	A"	781	772	0.06
32	A"	618	611	0.06
33	A"	348	344	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.223	-0.396	1.094
C2	0.223	-0.396	-1.094
C3	-0.100	0.614	0.000
C4	0.223	-1.507	0.000
C5	-0.597	1.849	0.000
H6	-0.504	-0.490	1.912
H7	-0.504	-0.490	-1.912
H8	1.219	-0.237	1.532
H9	1.219	-0.237	-1.532
H10	-0.813	2.378	0.930
H11	-0.813	2.378	-0.930
H12	1.073	-2.199	0.000
H13	-0.706	-2.089	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1879	1.5233	1.5591	2.6287	1.0980	3.0938	1.1000	2.8128	2.9655	3.5867	2.2737	2.2196
C2	2.1879		1.5233	1.5591	2.6287	3.0938	1.0980	2.8128	1.1000	3.5867	2.9655	2.2737	2.2196
C3	1.5233	1.5233		2.1452	1.3317	2.2445	2.2445	2.1928	2.1928	2.1180	2.1180	3.0474	2.7703
C4	1.5591	1.5591	2.1452		3.4548	2.2840	2.2840	2.2254	2.2254	4.1266	4.1266	1.0964	1.0965
C5	2.6287	2.6287	1.3317	3.4548		3.0227	3.0227	3.1616	3.1616	1.0916	1.0916	4.3790	3.9397
H6	1.0980	3.0938	2.2445	2.2840	3.0227		3.8237	1.7826	3.8588	3.0470	4.0495	3.0101	2.5005
H7	3.0938	1.0980	2.2445	2.2840	3.0227	3.8237		3.8588	1.7826	4.0495	3.0470	3.0101	2.5005
H8	1.1000	2.8128	2.1928	2.2254	3.1616	1.7826	3.8588		3.0632	3.3656	4.1264	2.4934	3.0799
H9	2.8128	1.1000	2.1928	2.2254	3.1616	3.8588	1.7826	3.0632		4.1264	3.3656	2.4934	3.0799
H10	2.9655	3.5867	2.1180	4.1266	1.0916	3.0470	4.0495	3.3656	4.1264		1.8606	5.0367	4.5638
H11	3.5867	2.9655	2.1180	4.1266	1.0916	4.0495	3.0470	4.1264	3.3656	1.8606		5.0367	4.5638
H12	2.2737	2.2737	3.0474	1.0964	4.3790	3.0101	3.0101	2.4934	2.4934	5.0367	5.0367		1.7831
H13	2.2196	2.2196	2.7703	1.0965	3.9397	2.5005	2.5005	3.0799	3.0799	4.5638	4.5638	1.7831

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.800	C1	C3	C5	133.948
C1	C4	C2	89.119	C1	C4	H12	116.719
C1	C4	H13	112.228	C2	C3	C5	133.948
C2	C4	H12	116.719	C2	C4	H13	112.228
C3	C1	C4	88.195	C3	C1	H6	116.860
C3	C1	H8	112.414	C3	C2	C4	88.195
C3	C2	H7	116.860	C3	C2	H9	112.414
C3	C5	H10	121.542	C3	C5	H11	121.542
C4	C1	H6	117.484	C4	C1	H8	112.488
C4	C2	H7	117.484	C4	C2	H9	112.488
H6	C1	H8	108.389	H7	C2	H9	108.389
H10	C5	H11	116.914	H12	C4	H13	108.807

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

using model chemistry: PBEPBE/Def2TZVPP

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	-0.057
2	C	-0.057
3	C	-0.057
4	C	-0.138
5	C	-0.235
6	H	0.063
7	H	0.063
8	H	0.062
9	H	0.062
10	H	0.083
11	H	0.083
12	H	0.065
13	H	0.063

	x	y	z	Total
	0.215	-0.561	0.000	0.601
CHELPG
AIM
ESP

	x	y	z
x	7.614	-1.566	0.000
y	-1.566	10.774	0.000
z	0.000	0.000	8.767

<r²>	116.630
(<r²>)^1/2	10.800

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

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

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