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	hartrees
Energy at 0K	-195.292239
Energy at 298.15K	-195.300693
Nuclear repulsion energy	168.082664

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3135	3015	6.82
2	A'	3128	3008	38.27
3	A'	3094	2976	13.44
4	A'	3072	2954	40.52
5	A'	3046	2929	8.74
6	A'	1753	1685	29.91
7	A'	1492	1435	0.13
8	A'	1464	1407	1.96
9	A'	1433	1378	1.31
10	A'	1255	1207	0.01
11	A'	1220	1173	0.28
12	A'	1090	1048	0.47
13	A'	981	943	0.68
14	A'	907	872	43.77
15	A'	889	855	0.58
16	A'	747	718	1.96
17	A'	664	639	1.88
18	A'	383	368	6.92
19	A'	94	90	0.06
20	A"	3217	3094	10.52
21	A"	3098	2979	16.44
22	A"	3042	2925	42.56
23	A"	1449	1394	5.93
24	A"	1282	1233	0.10
25	A"	1237	1189	0.15
26	A"	1220	1173	0.94
27	A"	1190	1144	2.06
28	A"	1039	999	0.12
29	A"	937	901	0.86
30	A"	910	875	1.47
31	A"	807	776	0.06
32	A"	635	611	0.06
33	A"	356	342	0.08

Atom	x (Å)	y (Å)	z (Å)
C1	0.168	-0.422	1.088
C2	0.168	-0.422	-1.088
C3	0.000	0.619	0.000
C4	-0.020	-1.512	0.000
C5	-0.319	1.902	0.000
H6	-0.545	-0.399	1.913
H7	-0.545	-0.399	-1.913
H8	1.178	-0.424	1.506
H9	1.178	-0.424	-1.506
H10	-0.457	2.450	0.925
H11	-0.457	2.450	-0.925
H12	0.693	-2.335	0.000
H13	-1.029	-1.921	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1753	1.5147	1.5513	2.6117	1.0907	3.0841	1.0933	2.7835	2.9435	3.5622	2.2629	2.2057
C2	2.1753		1.5147	1.5513	2.6117	3.0841	1.0907	2.7835	1.0933	3.5622	2.9435	2.2629	2.2057
C3	1.5147	1.5147		2.1309	1.3223	2.2345	2.2345	2.1780	2.1780	2.1018	2.1018	3.0345	2.7407
C4	1.5513	1.5513	2.1309		3.4271	2.2742	2.2742	2.2105	2.2105	4.0919	4.0919	1.0892	1.0897
C5	2.6117	2.6117	1.3223	3.4271		3.0012	3.0012	3.1497	3.1497	1.0840	1.0840	4.3568	3.8886
H6	1.0907	3.0841	2.2345	2.2742	3.0012		3.8256	1.7707	3.8286	3.0171	4.0226	2.9899	2.4917
H7	3.0841	1.0907	2.2345	2.2742	3.0012	3.8256		3.8286	1.7707	4.0226	3.0171	2.9899	2.4917
H8	1.0933	2.7835	2.1780	2.2105	3.1497	1.7707	3.8286		3.0121	3.3572	4.1042	2.4813	3.0632
H9	2.7835	1.0933	2.1780	2.2105	3.1497	3.8286	1.7707	3.0121		4.1042	3.3572	2.4813	3.0632
H10	2.9435	3.5622	2.1018	4.0919	1.0840	3.0171	4.0226	3.3572	4.1042		1.8504	5.0079	4.5044
H11	3.5622	2.9435	2.1018	4.0919	1.0840	4.0226	3.0171	4.1042	3.3572	1.8504		5.0079	4.5044
H12	2.2629	2.2629	3.0345	1.0892	4.3568	2.9899	2.9899	2.4813	2.4813	5.0079	5.0079		1.7719
H13	2.2057	2.2057	2.7407	1.0897	3.8886	2.4917	2.4917	3.0632	3.0632	4.5044	4.5044	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.793	C1	C3	C5	133.909
C1	C4	C2	89.035	C1	C4	H12	116.881
C1	C4	H13	112.085	C2	C3	C5	133.909
C2	C4	H12	116.881	C2	C4	H13	112.085
C3	C1	C4	88.047	C3	C1	H6	117.173
C3	C1	H8	112.248	C3	C2	C4	88.047
C3	C2	H7	117.173	C3	C2	H9	112.248
C3	C5	H10	121.410	C3	C5	H11	121.410
C4	C1	H6	117.752	C4	C1	H8	112.251
C4	C2	H7	117.752	C4	C2	H9	112.251
H6	C1	H8	108.333	H7	C2	H9	108.333
H10	C5	H11	117.180	H12	C4	H13	108.824

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

using model chemistry: B3PW91/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	-0.152
2	C	-0.152
3	C	0.021
4	C	-0.148
5	C	-0.280
6	H	0.083
7	H	0.083
8	H	0.086
9	H	0.086
10	H	0.104
11	H	0.104
12	H	0.081
13	H	0.085

<r²>	115.441
(<r²>)^1/2	10.744

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

using model chemistry: B3PW91/cc-pVTZ

States and conformations

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