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	hartrees
Energy at 0K	-195.362774
Energy at 298.15K	-195.371231
Nuclear repulsion energy	167.699683

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3123	3020	7.55
2	A'	3110	3007	40.46
3	A'	3075	2973	15.91
4	A'	3057	2957	39.17
5	A'	3031	2931	9.69
6	A'	1738	1681	32.14
7	A'	1501	1452	0.12
8	A'	1476	1427	1.71
9	A'	1443	1396	0.77
10	A'	1258	1217	0.11
11	A'	1221	1181	0.46
12	A'	1093	1057	0.76
13	A'	965	933	0.61
14	A'	913	883	46.34
15	A'	882	853	0.43
16	A'	745	720	1.63
17	A'	666	644	1.80
18	A'	384	372	7.21
19	A'	98	95	0.06
20	A"	3200	3094	11.30
21	A"	3078	2976	17.95
22	A"	3027	2927	43.83
23	A"	1462	1414	6.04
24	A"	1281	1238	0.02
25	A"	1239	1198	0.01
26	A"	1225	1184	0.53
27	A"	1187	1148	1.80
28	A"	1041	1006	0.10
29	A"	918	887	0.42
30	A"	908	878	2.07
31	A"	807	781	0.03
32	A"	639	618	0.05
33	A"	359	347	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.231	-0.389	1.092
C2	0.231	-0.389	-1.092
C3	-0.102	0.614	0.000
C4	0.231	-1.501	0.000
C5	-0.620	1.831	0.000
H6	-0.483	-0.486	1.910
H7	-0.483	-0.486	-1.910
H8	1.223	-0.227	1.520
H9	1.223	-0.227	-1.520
H10	-0.843	2.351	0.923
H11	-0.843	2.351	-0.923
H12	1.076	-2.187	0.000
H13	-0.692	-2.079	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1842	1.5194	1.5584	2.6161	1.0900	3.0874	1.0924	2.7985	2.9479	3.5670	2.2666	2.2133
C2	2.1842		1.5194	1.5584	2.6161	3.0874	1.0900	2.7985	1.0924	3.5670	2.9479	2.2666	2.2133
C3	1.5194	1.5194		2.1404	1.3229	2.2365	2.2365	2.1843	2.1843	2.1026	2.1026	3.0377	2.7562
C4	1.5584	1.5584	2.1404		3.4385	2.2779	2.2779	2.2170	2.2170	4.1040	4.1040	1.0883	1.0887
C5	2.6161	2.6161	1.3229	3.4385		3.0053	3.0053	3.1530	3.1530	1.0830	1.0830	4.3605	3.9101
H6	1.0900	3.0874	2.2365	2.2779	3.0053		3.8201	1.7693	3.8393	3.0248	4.0252	2.9954	2.4960
H7	3.0874	1.0900	2.2365	2.2779	3.0053	3.8201		3.8393	1.7693	4.0252	3.0248	2.9954	2.4960
H8	1.0924	2.7985	2.1843	2.2170	3.1530	1.7693	3.8393		3.0391	3.3576	4.1091	2.4838	3.0665
H9	2.7985	1.0924	2.1843	2.2170	3.1530	3.8393	1.7693	3.0391		4.1091	3.3576	2.4838	3.0665
H10	2.9479	3.5670	2.1026	4.1040	1.0830	3.0248	4.0252	3.3576	4.1091		1.8464	5.0124	4.5273
H11	3.5670	2.9479	2.1026	4.1040	1.0830	4.0252	3.0248	4.1091	3.3576	1.8464		5.0124	4.5273
H12	2.2666	2.2666	3.0377	1.0883	4.3605	2.9954	2.9954	2.4838	2.4838	5.0124	5.0124		1.7711
H13	2.2133	2.2133	2.7562	1.0887	3.9101	2.4960	2.4960	3.0665	3.0665	4.5273	4.5273	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.905	C1	C3	C5	133.860
C1	C4	C2	88.979	C1	C4	H12	116.712
C1	C4	H13	112.248	C2	C3	C5	133.860
C2	C4	H12	116.712	C2	C4	H13	112.248
C3	C1	C4	88.113	C3	C1	H6	117.026
C3	C1	H8	112.476	C3	C2	C4	88.113
C3	C2	H7	117.026	C3	C2	H9	112.476
C3	C5	H10	121.519	C3	C5	H11	121.519
C4	C1	H6	117.563	C4	C1	H8	112.323
C4	C2	H7	117.563	C4	C2	H9	112.323
H6	C1	H8	108.329	H7	C2	H9	108.329
H10	C5	H11	116.961	H12	C4	H13	108.886

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

using model chemistry: B3LYP/6-311+G(3df,2p)

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	-0.431
2	C	-0.431
3	C	0.514
4	C	-0.316
5	C	-0.569
6	H	0.149
7	H	0.149
8	H	0.172
9	H	0.172
10	H	0.143
11	H	0.143
12	H	0.148
13	H	0.158

	x	y	z	Total
	0.197	-0.563	0.000	0.597
CHELPG
AIM
ESP

	x	y	z
x	7.606	-1.336	0.000
y	-1.336	10.859	0.000
z	0.000	0.000	8.665

<r²>	116.279
(<r²>)^1/2	10.783

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

using model chemistry: B3LYP/6-311+G(3df,2p)

States and conformations

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