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	hartrees
Energy at 0K	-195.314594
Energy at 298.15K	-195.323083
Nuclear repulsion energy	168.364400

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3024	6.19
2	A'	3146	3018	37.92
3	A'	3113	2986	12.38
4	A'	3089	2963	39.84
5	A'	3063	2938	8.89
6	A'	1768	1696	30.24
7	A'	1500	1438	0.13
8	A'	1471	1411	2.20
9	A'	1440	1381	1.46
10	A'	1263	1211	0.00
11	A'	1227	1177	0.28
12	A'	1096	1052	0.46
13	A'	989	949	0.63
14	A'	916	878	43.95
15	A'	897	861	0.55
16	A'	752	721	1.98
17	A'	668	640	1.99
18	A'	385	369	6.89
19	A'	98	94	0.06
20	A"	3236	3104	10.06
21	A"	3117	2990	16.72
22	A"	3060	2935	40.67
23	A"	1456	1397	6.09
24	A"	1291	1239	0.09
25	A"	1245	1194	0.20
26	A"	1227	1177	0.91
27	A"	1198	1149	1.95
28	A"	1045	1002	0.13
29	A"	945	906	0.94
30	A"	917	880	1.37
31	A"	812	778	0.07
32	A"	640	614	0.07
33	A"	358	343	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.175	-0.420	1.085
C2	0.175	-0.420	-1.085
C3	0.000	0.618	0.000
C4	-0.020	-1.507	0.000
C5	-0.332	1.896	0.000
H6	-0.530	-0.397	1.916
H7	-0.530	-0.397	-1.916
H8	1.188	-0.423	1.493
H9	1.188	-0.423	-1.493
H10	-0.475	2.441	0.924
H11	-0.475	2.441	-0.924
H12	0.684	-2.336	0.000
H13	-1.033	-1.906	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1710	1.5124	1.5487	2.6079	1.0893	3.0829	1.0921	2.7703	2.9389	3.5568	2.2605	2.2011
C2	2.1710		1.5124	1.5487	2.6079	3.0829	1.0893	2.7703	1.0921	3.5568	2.9389	2.2605	2.2011
C3	1.5124	1.5124		2.1258	1.3204	2.2322	2.2322	2.1734	2.1734	2.0986	2.0986	3.0329	2.7274
C4	1.5487	1.5487	2.1258		3.4180	2.2720	2.2720	2.2057	2.2057	4.0810	4.0810	1.0879	1.0884
C5	2.6079	2.6079	1.3204	3.4180		2.9951	2.9951	3.1491	3.1491	1.0827	1.0827	4.3530	3.8663
H6	1.0893	3.0829	2.2322	2.2720	2.9951		3.8314	1.7696	3.8172	3.0074	4.0160	2.9840	2.4897
H7	3.0829	1.0893	2.2322	2.2720	2.9951	3.8314		3.8172	1.7696	4.0160	3.0074	2.9840	2.4897
H8	1.0921	2.7703	2.1734	2.2057	3.1491	1.7696	3.8172		2.9857	3.3605	4.1004	2.4788	3.0597
H9	2.7703	1.0921	2.1734	2.2057	3.1491	3.8172	1.7696	2.9857		4.1004	3.3605	2.4788	3.0597
H10	2.9389	3.5568	2.0986	4.0810	1.0827	3.0074	4.0160	3.3605	4.1004		1.8489	5.0027	4.4794
H11	3.5568	2.9389	2.0986	4.0810	1.0827	4.0160	3.0074	4.1004	3.3605	1.8489		5.0027	4.4794
H12	2.2605	2.2605	3.0329	1.0879	4.3530	2.9840	2.9840	2.4788	2.4788	5.0027	5.0027		1.7705
H13	2.2011	2.2011	2.7274	1.0884	3.8663	2.4897	2.4897	3.0597	3.0597	4.4794	4.4794	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.737	C1	C3	C5	133.920
C1	C4	C2	88.999	C1	C4	H12	116.964
C1	C4	H13	111.976	C2	C3	C5	133.920
C2	C4	H12	116.964	C2	C4	H13	111.976
C3	C1	C4	87.962	C3	C1	H6	117.251
C3	C1	H8	112.123	C3	C2	C4	87.962
C3	C2	H7	117.251	C3	C2	H9	112.123
C3	C5	H10	121.371	C3	C5	H11	121.371
C4	C1	H6	117.861	C4	C1	H8	112.126
C4	C2	H7	117.861	C4	C2	H9	112.126
H6	C1	H8	108.430	H7	C2	H9	108.430
H10	C5	H11	117.259	H12	C4	H13	108.883

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

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.139
2	C	-0.139
3	C	0.012
4	C	-0.135
5	C	-0.261
6	H	0.077
7	H	0.077
8	H	0.080
9	H	0.080
10	H	0.097
11	H	0.097
12	H	0.075
13	H	0.078

	x	y	z	Total
	0.103	-0.569	0.000	0.578
CHELPG
AIM
ESP

	x	y	z
x	7.024	-1.547	0.000
y	-1.547	10.137	0.000
z	0.000	0.000	8.172

<r²>	115.062
(<r²>)^1/2	10.727

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

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

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