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	hartrees
Energy at 0K	-195.235319
Energy at 298.15K	-195.243676
HF Energy	-195.235319
Nuclear repulsion energy	167.331964

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3075	3028	10.16
2	A'	3070	3023	48.14
3	A'	3032	2986	19.60
4	A'	3014	2968	48.42
5	A'	2985	2940	12.66
6	A'	1698	1672	31.37
7	A'	1467	1445	0.10
8	A'	1443	1420	1.43
9	A'	1411	1390	0.54
10	A'	1226	1207	0.11
11	A'	1196	1177	0.53
12	A'	1068	1052	1.12
13	A'	945	931	0.54
14	A'	870	857	39.52
15	A'	866	853	4.06
16	A'	732	721	1.63
17	A'	658	648	1.83
18	A'	373	367	7.00
19	A'	95	93	0.07
20	A"	3154	3106	15.42
21	A"	3036	2989	21.10
22	A"	2981	2936	55.87
23	A"	1428	1406	4.63
24	A"	1248	1229	0.04
25	A"	1212	1193	0.02
26	A"	1195	1176	0.42
27	A"	1156	1138	1.53
28	A"	1019	1004	0.12
29	A"	897	883	0.23
30	A"	889	875	2.21
31	A"	790	778	0.03
32	A"	624	615	0.04
33	A"	350	345	0.11

Atom	x (Å)	y (Å)	z (Å)
C1	0.243	-0.386	1.093
C2	0.243	-0.386	-1.093
C3	-0.104	0.614	0.000
C4	0.243	-1.501	0.000
C5	-0.655	1.823	0.000
H6	-0.465	-0.484	1.921
H7	-0.465	-0.484	-1.921
H8	1.243	-0.216	1.510
H9	1.243	-0.216	-1.510
H10	-0.892	2.338	0.928
H11	-0.892	2.338	-0.928
H12	1.090	-2.190	0.000
H13	-0.686	-2.075	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1853	1.5209	1.5611	2.6229	1.0941	3.0972	1.0967	2.7930	2.9551	3.5762	2.2733	2.2162
C2	2.1853		1.5209	1.5611	2.6229	3.0972	1.0941	2.7930	1.0967	3.5762	2.9551	2.2733	2.2162
C3	1.5209	1.5209		2.1425	1.3291	2.2415	2.2415	2.1870	2.1870	2.1106	2.1106	3.0476	2.7509
C4	1.5611	1.5611	2.1425		3.4429	2.2858	2.2858	2.2201	2.2201	4.1088	4.1088	1.0923	1.0926
C5	2.6229	2.6229	1.3291	3.4429		3.0079	3.0079	3.1690	3.1690	1.0874	1.0874	4.3764	3.8980
H6	1.0941	3.0972	2.2415	2.2858	3.0079		3.8417	1.7773	3.8416	3.0214	4.0325	3.0033	2.5040
H7	3.0972	1.0941	2.2415	2.2858	3.0079	3.8417		3.8416	1.7773	4.0325	3.0214	3.0033	2.5040
H8	1.0967	2.7930	2.1870	2.2201	3.1690	1.7773	3.8416		3.0192	3.3793	4.1261	2.4898	3.0753
H9	2.7930	1.0967	2.1870	2.2201	3.1690	3.8416	1.7773	3.0192		4.1261	3.3793	2.4898	3.0753
H10	2.9551	3.5762	2.1106	4.1088	1.0874	3.0214	4.0325	3.3793	4.1261		1.8564	5.0292	4.5139
H11	3.5762	2.9551	2.1106	4.1088	1.0874	4.0325	3.0214	4.1261	3.3793	1.8564		5.0292	4.5139
H12	2.2733	2.2733	3.0476	1.0923	4.3764	3.0033	3.0033	2.4898	2.4898	5.0292	5.0292		1.7802
H13	2.2162	2.2162	2.7509	1.0926	3.8980	2.5040	2.5040	3.0753	3.0753	4.5139	4.5139	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.852	C1	C3	C5	133.833
C1	C4	C2	88.846	C1	C4	H12	116.803
C1	C4	H13	112.052	C2	C3	C5	133.833
C2	C4	H12	116.803	C2	C4	H13	112.052
C3	C1	C4	88.073	C3	C1	H6	117.066
C3	C1	H8	112.325	C3	C2	C4	88.073
C3	C2	H7	117.066	C3	C2	H9	112.325
C3	C5	H10	121.395	C3	C5	H11	121.395
C4	C1	H6	117.754	C4	C1	H8	112.117
C4	C2	H7	117.754	C4	C2	H9	112.117
H6	C1	H8	108.443	H7	C2	H9	108.443
H10	C5	H11	117.210	H12	C4	H13	109.132

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

using model chemistry: B97D3/aug-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	-0.300
2	C	-0.300
3	C	0.534
4	C	-0.267
5	C	-0.654
6	H	0.112
7	H	0.112
8	H	0.091
9	H	0.091
10	H	0.166
11	H	0.166
12	H	0.178
13	H	0.072

	x	y	z	Total
	0.203	-0.565	0.000	0.600
CHELPG
AIM
ESP

	x	y	z
x	7.975	-1.439	0.000
y	-1.439	11.196	0.000
z	0.000	0.000	9.108

<r²>	116.573
(<r²>)^1/2	10.797

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

using model chemistry: B97D3/aug-cc-pVTZ

States and conformations

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