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	hartrees
Energy at 0K	-195.363548
Energy at 298.15K	-195.372012
HF Energy	-195.363548
Nuclear repulsion energy	167.552395

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	3022	7.74
2	A'	3119	3011	43.37
3	A'	3084	2977	16.90
4	A'	3066	2960	41.23
5	A'	3039	2934	9.72
6	A'	1743	1683	30.30
7	A'	1504	1452	0.12
8	A'	1478	1427	1.87
9	A'	1444	1394	0.87
10	A'	1263	1219	0.00
11	A'	1224	1182	0.33
12	A'	1096	1058	0.46
13	A'	965	931	0.79
14	A'	910	879	48.65
15	A'	882	852	0.24
16	A'	748	722	1.84
17	A'	669	646	1.72
18	A'	385	372	7.80
19	A'	97	94	0.03
20	A"	3208	3097	12.18
21	A"	3088	2981	17.44
22	A"	3036	2931	48.04
23	A"	1465	1414	5.09
24	A"	1284	1240	0.07
25	A"	1244	1201	0.00
26	A"	1227	1185	1.41
27	A"	1191	1150	2.80
28	A"	1046	1010	0.17
29	A"	920	888	0.83
30	A"	906	875	1.94
31	A"	812	783	0.04
32	A"	641	619	0.05
33	A"	360	348	0.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.224	-0.392	1.093
C2	0.224	-0.392	-1.093
C3	-0.099	0.615	0.000
C4	0.224	-1.504	0.000
C5	-0.602	1.839	0.000
H6	-0.497	-0.487	1.907
H7	-0.497	-0.487	-1.907
H8	1.216	-0.235	1.527
H9	1.216	-0.235	-1.527
H10	-0.819	2.362	0.925
H11	-0.819	2.362	-0.925
H12	1.071	-2.189	0.000
H13	-0.699	-2.083	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1865	1.5210	1.5590	2.6184	1.0912	3.0869	1.0935	2.8061	2.9503	3.5703	2.2674	2.2147
C2	2.1865		1.5210	1.5590	2.6184	3.0869	1.0912	2.8061	1.0935	3.5703	2.9503	2.2674	2.2147
C3	1.5210	1.5210		2.1429	1.3236	2.2378	2.2378	2.1866	2.1866	2.1042	2.1042	3.0381	2.7634
C4	1.5590	1.5590	2.1429		3.4432	2.2781	2.2781	2.2191	2.2191	4.1095	4.1095	1.0895	1.0900
C5	2.6184	2.6184	1.3236	3.4432		3.0091	3.0091	3.1524	3.1524	1.0843	1.0843	4.3617	3.9225
H6	1.0912	3.0869	2.2378	2.2781	3.0091		3.8133	1.7723	3.8455	3.0305	4.0293	2.9988	2.4945
H7	3.0869	1.0912	2.2378	2.2781	3.0091	3.8133		3.8455	1.7723	4.0293	3.0305	2.9988	2.4945
H8	1.0935	2.8061	2.1866	2.2191	3.1524	1.7723	3.8455		3.0542	3.3540	4.1106	2.4842	3.0679
H9	2.8061	1.0935	2.1866	2.2191	3.1524	3.8455	1.7723	3.0542		4.1106	3.3540	2.4842	3.0679
H10	2.9503	3.5703	2.1042	4.1095	1.0843	3.0305	4.0293	3.3540	4.1106		1.8491	5.0142	4.5413
H11	3.5703	2.9503	2.1042	4.1095	1.0843	4.0293	3.0305	4.1106	3.3540	1.8491		5.0142	4.5413
H12	2.2674	2.2674	3.0381	1.0895	4.3617	2.9988	2.9988	2.4842	2.4842	5.0142	5.0142		1.7737
H13	2.2147	2.2147	2.7634	1.0900	3.9225	2.4945	2.4945	3.0679	3.0679	4.5413	4.5413	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.906	C1	C3	C5	133.868
C1	C4	C2	89.057	C1	C4	H12	116.646
C1	C4	H13	112.246	C2	C3	C5	133.868
C2	C4	H12	116.646	C2	C4	H13	112.246
C3	C1	C4	88.164	C3	C1	H6	116.925
C3	C1	H8	112.477	C3	C2	C4	88.164
C3	C2	H7	116.925	C3	C2	H9	112.477
C3	C5	H10	121.499	C3	C5	H11	121.499
C4	C1	H6	117.452	C4	C1	H8	112.377
C4	C2	H7	117.452	C4	C2	H9	112.377
H6	C1	H8	108.422	H7	C2	H9	108.422
H10	C5	H11	117.003	H12	C4	H13	108.941

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

using model chemistry: B3LYP/TZVP

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	-0.305
2	C	-0.305
3	C	0.053
4	C	-0.225
5	C	-0.203
6	H	0.126
7	H	0.126
8	H	0.138
9	H	0.138
10	H	0.107
11	H	0.107
12	H	0.117
13	H	0.127

	x	y	z	Total
	0.187	-0.556	0.000	0.586
CHELPG
AIM
ESP

	x	y	z
x	7.079	-1.381	0.000
y	-1.381	10.387	0.000
z	0.000	0.000	8.225

<r²>	116.426
(<r²>)^1/2	10.790

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

using model chemistry: B3LYP/TZVP

States and conformations

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