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	hartrees
Energy at 0K	-195.248180
Energy at 298.15K	-195.256675
HF Energy	-195.248180
Nuclear repulsion energy	167.644684

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3173	3023	8.34
2	A'	3166	3016	42.22
3	A'	3134	2985	13.41
4	A'	3103	2956	46.12
5	A'	3077	2931	9.49
6	A'	1786	1701	34.20
7	A'	1515	1443	0.07
8	A'	1483	1413	2.48
9	A'	1452	1383	0.92
10	A'	1280	1219	0.06
11	A'	1232	1174	0.42
12	A'	1103	1051	0.49
13	A'	988	941	0.77
14	A'	924	880	58.32
15	A'	896	854	0.36
16	A'	759	723	2.29
17	A'	669	638	1.98
18	A'	385	366	8.45
19	A'	90	86	0.04
20	A"	3262	3107	13.50
21	A"	3137	2989	17.37
22	A"	3074	2928	48.42
23	A"	1475	1405	6.08
24	A"	1306	1244	0.02
25	A"	1259	1199	0.39
26	A"	1234	1176	1.43
27	A"	1214	1156	2.41
28	A"	1056	1006	0.20
29	A"	950	905	1.43
30	A"	925	881	1.39
31	A"	824	785	0.10
32	A"	653	622	0.13
33	A"	359	342	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.223	-0.395	1.092
C2	0.223	-0.395	-1.092
C3	-0.099	0.612	0.000
C4	0.223	-1.502	0.000
C5	-0.596	1.844	0.000
H6	-0.506	-0.490	1.903
H7	-0.506	-0.490	-1.903
H8	1.214	-0.234	1.529
H9	1.214	-0.234	-1.529
H10	-0.811	2.368	0.928
H11	-0.811	2.368	-0.928
H12	1.071	-2.190	0.000
H13	-0.704	-2.081	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1848	1.5203	1.5548	2.6227	1.0939	3.0842	1.0955	2.8075	2.9549	3.5759	2.2659	2.2122
C2	2.1848		1.5203	1.5548	2.6227	3.0842	1.0939	2.8075	1.0955	3.5759	2.9549	2.2659	2.2122
C3	1.5203	1.5203		2.1379	1.3287	2.2364	2.2364	2.1860	2.1860	2.1100	2.1100	3.0364	2.7603
C4	1.5548	1.5548	2.1379		3.4445	2.2751	2.2751	2.2199	2.2199	4.1115	4.1115	1.0925	1.0929
C5	2.6227	2.6227	1.3287	3.4445		3.0129	3.0129	3.1520	3.1520	1.0872	1.0872	4.3650	3.9268
H6	1.0939	3.0842	2.2364	2.2751	3.0129		3.8062	1.7786	3.8476	3.0351	4.0344	2.9997	2.4886
H7	3.0842	1.0939	2.2364	2.2751	3.0129	3.8062		3.8476	1.7786	4.0344	3.0351	2.9997	2.4886
H8	1.0955	2.8075	2.1860	2.2199	3.1520	1.7786	3.8476		3.0584	3.3518	4.1124	2.4868	3.0707
H9	2.8075	1.0955	2.1860	2.2199	3.1520	3.8476	1.7786	3.0584		4.1124	3.3518	2.4868	3.0707
H10	2.9549	3.5759	2.1100	4.1115	1.0872	3.0351	4.0344	3.3518	4.1124		1.8562	5.0179	4.5463
H11	3.5759	2.9549	2.1100	4.1115	1.0872	4.0344	3.0351	4.1124	3.3518	1.8562		5.0179	4.5463
H12	2.2659	2.2659	3.0364	1.0925	4.3650	2.9997	2.9997	2.4868	2.4868	5.0179	5.0179		1.7782
H13	2.2122	2.2122	2.7603	1.0929	3.9268	2.4886	2.4886	3.0707	3.0707	4.5463	4.5463	1.7782

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.871	C1	C3	C5	133.910
C1	C4	C2	89.277	C1	C4	H12	116.645
C1	C4	H13	112.164	C2	C3	C5	133.910
C2	C4	H12	116.645	C2	C4	H13	112.164
C3	C1	C4	88.086	C3	C1	H6	116.686
C3	C1	H8	112.357	C3	C2	C4	88.086
C3	C2	H7	116.686	C3	C2	H9	112.357
C3	C5	H10	121.390	C3	C5	H11	121.390
C4	C1	H6	117.339	C4	C1	H8	112.623
C4	C2	H7	117.339	C4	C2	H9	112.623
H6	C1	H8	108.659	H7	C2	H9	108.659
H10	C5	H11	117.220	H12	C4	H13	108.911

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

using model chemistry: wB97X-D/cc-pVDZ

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	-0.457
2	C	-0.457
3	C	0.075
4	C	-0.237
5	C	-0.199
6	H	0.164
7	H	0.164
8	H	0.171
9	H	0.171
10	H	0.147
11	H	0.147
12	H	0.148
13	H	0.163

	x	y	z	Total
	0.215	-0.597	0.000	0.634
CHELPG
AIM
ESP

	x	y	z
x	7.239	-1.381	0.000
y	-1.381	10.175	0.000
z	0.000	0.000	7.987

<r²>	115.984
(<r²>)^1/2	10.770

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

using model chemistry: wB97X-D/cc-pVDZ

States and conformations

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