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	hartrees
Energy at 0K	-195.270993
Energy at 298.15K	-195.279479
Nuclear repulsion energy	167.688472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3161	3029	5.07
2	A'	3159	3028	41.66
3	A'	3127	2996	11.42
4	A'	3095	2966	44.52
5	A'	3069	2941	10.32
6	A'	1771	1697	33.90
7	A'	1489	1427	0.11
8	A'	1460	1399	2.55
9	A'	1428	1369	1.50
10	A'	1247	1195	0.01
11	A'	1216	1165	0.43
12	A'	1084	1039	0.78
13	A'	992	951	0.53
14	A'	910	872	46.33
15	A'	895	858	0.97
16	A'	750	719	1.81
17	A'	667	639	2.19
18	A'	384	368	7.48
19	A'	109	104	0.10
20	A"	3254	3119	10.97
21	A"	3131	3000	18.12
22	A"	3065	2937	43.68
23	A"	1445	1385	6.71
24	A"	1283	1230	0.09
25	A"	1235	1184	0.34
26	A"	1205	1155	0.61
27	A"	1190	1140	1.51
28	A"	1032	989	0.15
29	A"	946	907	1.08
30	A"	914	876	1.31
31	A"	803	770	0.06
32	A"	635	609	0.09
33	A"	354	339	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.262	-0.379	1.088
C2	0.262	-0.379	-1.088
C3	-0.114	0.608	0.000
C4	0.262	-1.487	0.000
C5	-0.705	1.800	0.000
H6	-0.430	-0.484	1.932
H7	-0.430	-0.484	-1.932
H8	1.270	-0.191	1.483
H9	1.270	-0.191	-1.483
H10	-0.959	2.307	0.931
H11	-0.959	2.307	-0.931
H12	1.106	-2.185	0.000
H13	-0.674	-2.057	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1758	1.5164	1.5528	2.6203	1.0964	3.0999	1.0991	2.7680	2.9544	3.5748	2.2709	2.2078
C2	2.1758		1.5164	1.5528	2.6203	3.0999	1.0964	2.7680	1.0991	3.5748	2.9544	2.2709	2.2078
C3	1.5164	1.5164		2.1287	1.3301	2.2421	2.2421	2.1802	2.1802	2.1132	2.1132	3.0479	2.7237
C4	1.5528	1.5528	2.1287		3.4261	2.2839	2.2839	2.2125	2.2125	4.0925	4.0925	1.0952	1.0955
C5	2.6203	2.6203	1.3301	3.4261		3.0044	3.0044	3.1724	3.1724	1.0900	1.0900	4.3769	3.8571
H6	1.0964	3.0999	2.2421	2.2839	3.0044		3.8639	1.7826	3.8261	3.0120	4.0331	2.9971	2.5030
H7	3.0999	1.0964	2.2421	2.2839	3.0044	3.8639		3.8261	1.7826	4.0331	3.0120	2.9971	2.5030
H8	1.0991	2.7680	2.1802	2.2125	3.1724	1.7826	3.8261		2.9662	3.3931	4.1274	2.4903	3.0756
H9	2.7680	1.0991	2.1802	2.2125	3.1724	3.8261	1.7826	2.9662		4.1274	3.3931	2.4903	3.0756
H10	2.9544	3.5748	2.1132	4.0925	1.0900	3.0120	4.0331	3.3931	4.1274		1.8618	5.0304	4.4710
H11	3.5748	2.9544	2.1132	4.0925	1.0900	4.0331	3.0120	4.1274	3.3931	1.8618		5.0304	4.4710
H12	2.2709	2.2709	3.0479	1.0952	4.3769	2.9971	2.9971	2.4903	2.4903	5.0304	5.0304		1.7842
H13	2.2078	2.2078	2.7237	1.0955	3.8571	2.5030	2.5030	3.0756	3.0756	4.4710	4.4710	1.7842

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.683	C1	C3	C5	133.896
C1	C4	C2	88.955	C1	C4	H12	117.044
C1	C4	H13	111.797	C2	C3	C5	133.896
C2	C4	H12	117.044	C2	C4	H13	111.797
C3	C1	C4	87.821	C3	C1	H6	117.299
C3	C1	H8	111.948	C3	C2	C4	87.821
C3	C2	H7	117.299	C3	C2	H9	111.948
C3	C5	H10	121.343	C3	C5	H11	121.343
C4	C1	H6	118.080	C4	C1	H8	111.959
C4	C2	H7	118.080	C4	C2	H9	111.959
H6	C1	H8	108.571	H7	C2	H9	108.571
H10	C5	H11	117.314	H12	C4	H13	109.056

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

using model chemistry: mPW1PW91/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	0.368
2	C	0.368
3	C	0.306
4	C	0.878
5	C	0.744
6	H	-0.349
7	H	-0.349
8	H	-0.200
9	H	-0.200
10	H	-0.441
11	H	-0.441
12	H	-0.377
13	H	-0.306

	x	y	z	Total
	0.222	-0.573	0.000	0.614
CHELPG
AIM
ESP

	x	y	z
x	7.828	-1.482	0.000
y	-1.482	10.773	0.000
z	0.000	0.000	8.725

<r²>	115.908
(<r²>)^1/2	10.766

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

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

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