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	hartrees
Energy at 0K	-194.184137
Energy at 298.15K	-194.192525
Nuclear repulsion energy	166.526237

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3196	3035	24.82
2	A'	3173	3013	5.42
3	A'	3155	2996	10.65
4	A'	3130	2972	29.34
5	A'	3103	2946	2.12
6	A'	1782	1692	18.22
7	A'	1542	1464	0.95
8	A'	1513	1437	1.63
9	A'	1495	1419	1.42
10	A'	1281	1216	1.61
11	A'	1257	1193	0.15
12	A'	1101	1045	0.50
13	A'	965	916	1.35
14	A'	946	898	58.38
15	A'	877	833	0.01
16	A'	745	707	3.61
17	A'	679	645	1.44
18	A'	378	359	9.83
19	A'	51	49	0.01
20	A"	3254	3090	8.98
21	A"	3159	3000	3.35
22	A"	3098	2942	31.56
23	A"	1504	1428	8.39
24	A"	1301	1235	1.04
25	A"	1274	1210	0.41
26	A"	1261	1197	1.83
27	A"	1211	1150	6.78
28	A"	1095	1039	0.06
29	A"	932	885	0.74
30	A"	907	861	1.41
31	A"	829	788	0.09
32	A"	638	606	0.08
33	A"	361	343	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.103	-0.430	1.107
C2	0.103	-0.430	-1.107
C3	0.000	0.628	0.000
C4	-0.024	-1.541	0.000
C5	-0.184	1.938	0.000
H6	-0.691	-0.409	1.858
H7	-0.691	-0.409	-1.858
H8	1.081	-0.430	1.597
H9	1.081	-0.430	-1.597
H10	-0.263	2.500	0.925
H11	-0.263	2.500	-0.925
H12	0.763	-2.296	0.000
H13	-1.005	-2.017	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.2145	1.5348	1.5736	2.6296	1.0923	3.0695	1.0943	2.8762	2.9577	3.5843	2.2681	2.2296
C2	2.2145		1.5348	1.5736	2.6296	3.0695	1.0923	2.8762	1.0943	3.5843	2.9577	2.2681	2.2296
C3	1.5348	1.5348		2.1690	1.3228	2.2372	2.2372	2.2002	2.2002	2.1044	2.1044	3.0219	2.8292
C4	1.5736	1.5736	2.1690		3.4826	2.2753	2.2753	2.2372	2.2372	4.1520	4.1520	1.0900	1.0910
C5	2.6296	2.6296	1.3228	3.4826		3.0364	3.0364	3.1243	3.1243	1.0854	1.0854	4.3385	4.0391
H6	1.0923	3.0695	2.2372	2.2753	3.0364		3.7158	1.7907	3.8831	3.0845	4.0487	3.0203	2.4766
H7	3.0695	1.0923	2.2372	2.2753	3.0364	3.7158		3.8831	1.7907	4.0487	3.0845	3.0203	2.4766
H8	1.0943	2.8762	2.2002	2.2372	3.1243	1.7907	3.8831		3.1950	3.2930	4.0936	2.4767	3.0693
H9	2.8762	1.0943	2.2002	2.2372	3.1243	3.8831	1.7907	3.1950		4.0936	3.2930	2.4767	3.0693
H10	2.9577	3.5843	2.1044	4.1520	1.0854	3.0845	4.0487	3.2930	4.0936		1.8509	4.9907	4.6692
H11	3.5843	2.9577	2.1044	4.1520	1.0854	4.0487	3.0845	4.0936	3.2930	1.8509		4.9907	4.6692
H12	2.2681	2.2681	3.0219	1.0900	4.3385	3.0203	3.0203	2.4767	2.4767	4.9907	4.9907		1.7899
H13	2.2296	2.2296	2.8292	1.0910	4.0391	2.4766	2.4766	3.0693	3.0693	4.6692	4.6692	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	92.346	C1	C3	C5	133.777
C1	C4	C2	89.436	C1	C4	H12	115.553
C1	C4	H13	112.331	C2	C3	C5	133.777
C2	C4	H12	115.553	C2	C4	H13	112.331
C3	C1	C4	88.491	C3	C1	H6	115.749
C3	C1	H8	112.542	C3	C2	C4	88.491
C3	C2	H7	115.749	C3	C2	H9	112.542
C3	C5	H10	121.500	C3	C5	H11	121.500
C4	C1	H6	116.009	C4	C1	H8	112.735
C4	C2	H7	116.009	C4	C2	H9	112.735
H6	C1	H8	109.959	H7	C2	H9	109.959
H10	C5	H11	116.999	H12	C4	H13	110.301

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

using model chemistry: mPW1PW91/3-21G*

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	-0.425
2	C	-0.425
3	C	0.016
4	C	-0.457
5	C	-0.507
6	H	0.230
7	H	0.230
8	H	0.238
9	H	0.238
10	H	0.207
11	H	0.207
12	H	0.218
13	H	0.229

	x	y	z	Total
	0.089	-0.439	0.000	0.448
CHELPG
AIM
ESP

	x	y	z
x	5.041	-0.928	0.000
y	-0.928	8.970	0.000
z	0.000	0.000	6.867

<r²>	117.149
(<r²>)^1/2	10.824

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

using model chemistry: mPW1PW91/3-21G*

States and conformations

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