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	hartrees
Energy at 0K	-195.236182
Energy at 298.15K	-195.244616
Nuclear repulsion energy	167.630154

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3158	3027	7.54
2	A'	3150	3018	39.74
3	A'	3114	2984	16.98
4	A'	3089	2960	41.77
5	A'	3060	2933	9.83
6	A'	1773	1699	21.32
7	A'	1507	1445	0.01
8	A'	1477	1416	1.67
9	A'	1444	1384	0.73
10	A'	1266	1214	0.16
11	A'	1226	1175	0.08
12	A'	1093	1048	0.07
13	A'	986	945	0.46
14	A'	900	862	36.70
15	A'	893	856	5.73
16	A'	753	722	2.37
17	A'	664	636	1.70
18	A'	381	365	5.54
19	A'	96	92	0.02
20	A"	3244	3109	12.33
21	A"	3117	2988	15.31
22	A"	3056	2929	44.25
23	A"	1465	1404	2.95
24	A"	1293	1239	0.23
25	A"	1247	1195	0.22
26	A"	1223	1172	1.21
27	A"	1199	1149	2.56
28	A"	1046	1003	0.12
29	A"	947	908	0.93
30	A"	915	876	0.91
31	A"	813	779	0.16
32	A"	639	612	0.16
33	A"	354	339	0.05

Atom	x (Å)	y (Å)	z (Å)
C1	0.173	-0.423	1.090
C2	0.173	-0.423	-1.090
C3	0.000	0.620	0.000
C4	-0.018	-1.513	0.000
C5	-0.330	1.907	0.000
H6	-0.539	-0.403	1.921
H7	-0.539	-0.403	-1.921
H8	1.188	-0.426	1.507
H9	1.188	-0.426	-1.507
H10	-0.472	2.456	0.927
H11	-0.472	2.456	-0.927
H12	0.693	-2.344	0.000
H13	-1.033	-1.919	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1796	1.5184	1.5534	2.6209	1.0946	3.0942	1.0970	2.7880	2.9552	3.5741	2.2690	2.2092
C2	2.1796		1.5184	1.5534	2.6209	3.0942	1.0946	2.7880	1.0970	3.5741	2.9552	2.2690	2.2092
C3	1.5184	1.5184		2.1336	1.3285	2.2424	2.2424	2.1853	2.1853	2.1105	2.1105	3.0440	2.7412
C4	1.5534	1.5534	2.1336		3.4345	2.2795	2.2795	2.2150	2.2150	4.1018	4.1018	1.0930	1.0933
C5	2.6209	2.6209	1.3285	3.4345		3.0117	3.0117	3.1650	3.1650	1.0869	1.0869	4.3723	3.8899
H6	1.0946	3.0942	2.2424	2.2795	3.0117		3.8428	1.7754	3.8385	3.0279	4.0365	2.9960	2.4970
H7	3.0942	1.0946	2.2424	2.2795	3.0117	3.8428		3.8385	1.7754	4.0365	3.0279	2.9960	2.4970
H8	1.0970	2.7880	2.1853	2.2150	3.1650	1.7754	3.8385		3.0139	3.3762	4.1215	2.4890	3.0711
H9	2.7880	1.0970	2.1853	2.2150	3.1650	3.8385	1.7754	3.0139		4.1215	3.3762	2.4890	3.0711
H10	2.9552	3.5741	2.1105	4.1018	1.0869	3.0279	4.0365	3.3762	4.1215		1.8541	5.0259	4.5075
H11	3.5741	2.9552	2.1105	4.1018	1.0869	4.0365	3.0279	4.1215	3.3762	1.8541		5.0259	4.5075
H12	2.2690	2.2690	3.0440	1.0930	4.3723	2.9960	2.9960	2.4890	2.4890	5.0259	5.0259		1.7773
H13	2.2092	2.2092	2.7412	1.0933	3.8899	2.4970	2.4970	3.0711	3.0711	4.5075	4.5075	1.7773

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.736	C1	C3	C5	133.923
C1	C4	C2	89.103	C1	C4	H12	116.979
C1	C4	H13	111.990	C2	C3	C5	133.923
C2	C4	H12	116.979	C2	C4	H13	111.990
C3	C1	C4	87.977	C3	C1	H6	117.298
C3	C1	H8	112.343	C3	C2	C4	87.977
C3	C2	H7	117.298	C3	C2	H9	112.343
C3	C5	H10	121.473	C3	C5	H11	121.473
C4	C1	H6	117.775	C4	C1	H8	112.234
C4	C2	H7	117.775	C4	C2	H9	112.234
H6	C1	H8	108.203	H7	C2	H9	108.203
H10	C5	H11	117.054	H12	C4	H13	108.762

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

using model chemistry: B3PW91/6-31G**

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	-0.276
2	C	-0.276
3	C	0.141
4	C	-0.266
5	C	-0.372
6	H	0.135
7	H	0.135
8	H	0.141
9	H	0.141
10	H	0.118
11	H	0.118
12	H	0.123
13	H	0.137

	x	y	z	Total
	0.092	-0.543	0.000	0.551
CHELPG
AIM
ESP

<r²>	115.607
(<r²>)^1/2	10.752

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

using model chemistry: B3PW91/6-31G**

States and conformations

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