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	hartrees
Energy at 0K	-195.233684
Energy at 298.15K	-195.242038
HF Energy	-195.233684
Nuclear repulsion energy	167.323912

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3076	3033	10.76
2	A'	3071	3028	50.07
3	A'	3033	2990	22.17
4	A'	3016	2974	48.66
5	A'	2986	2944	12.63
6	A'	1703	1679	27.10
7	A'	1468	1447	0.04
8	A'	1444	1423	1.32
9	A'	1412	1392	0.64
10	A'	1228	1211	0.17
11	A'	1196	1180	0.34
12	A'	1069	1054	0.71
13	A'	946	933	0.55
14	A'	871	859	35.69
15	A'	866	854	4.28
16	A'	732	722	1.69
17	A'	659	650	1.59
18	A'	372	367	6.01
19	A'	92	91	0.06
20	A"	3155	3111	16.33
21	A"	3036	2994	21.06
22	A"	2982	2941	57.22
23	A"	1428	1408	3.49
24	A"	1250	1232	0.11
25	A"	1213	1196	0.01
26	A"	1196	1179	0.63
27	A"	1158	1142	1.64
28	A"	1020	1006	0.11
29	A"	899	886	0.28
30	A"	889	876	2.01
31	A"	792	780	0.04
32	A"	625	616	0.05
33	A"	350	345	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.239	-0.387	1.093
C2	0.239	-0.387	-1.093
C3	-0.102	0.614	0.000
C4	0.239	-1.502	0.000
C5	-0.644	1.827	0.000
H6	-0.472	-0.484	1.919
H7	-0.472	-0.484	-1.919
H8	1.238	-0.221	1.515
H9	1.238	-0.221	-1.515
H10	-0.877	2.344	0.928
H11	-0.877	2.344	-0.928
H12	1.087	-2.191	0.000
H13	-0.689	-2.077	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1858	1.5211	1.5609	2.6226	1.0942	3.0958	1.0967	2.7972	2.9549	3.5761	2.2728	2.2167
C2	2.1858		1.5211	1.5609	2.6226	3.0958	1.0942	2.7972	1.0967	3.5761	2.9549	2.2728	2.2167
C3	1.5211	1.5211		2.1433	1.3286	2.2416	2.2416	2.1880	2.1880	2.1103	2.1103	3.0465	2.7550
C4	1.5609	1.5609	2.1433		3.4441	2.2851	2.2851	2.2207	2.2207	4.1104	4.1104	1.0923	1.0926
C5	2.6226	2.6226	1.3286	3.4441		3.0090	3.0090	3.1672	3.1672	1.0874	1.0874	4.3750	3.9049
H6	1.0942	3.0958	2.2416	2.2851	3.0090		3.8370	1.7766	3.8446	3.0239	4.0332	3.0037	2.5031
H7	3.0958	1.0942	2.2416	2.2851	3.0090	3.8370		3.8446	1.7766	4.0332	3.0239	3.0037	2.5031
H8	1.0967	2.7972	2.1880	2.2207	3.1672	1.7766	3.8446		3.0295	3.3756	4.1253	2.4894	3.0749
H9	2.7972	1.0967	2.1880	2.2207	3.1672	3.8446	1.7766	3.0295		4.1253	3.3756	2.4894	3.0749
H10	2.9549	3.5761	2.1103	4.1104	1.0874	3.0239	4.0332	3.3756	4.1253		1.8563	5.0279	4.5216
H11	3.5761	2.9549	2.1103	4.1104	1.0874	4.0332	3.0239	4.1253	3.3756	1.8563		5.0279	4.5216
H12	2.2728	2.2728	3.0465	1.0923	4.3750	3.0037	3.0037	2.4894	2.4894	5.0279	5.0279		1.7797
H13	2.2167	2.2167	2.7550	1.0926	3.9049	2.5031	2.5031	3.0749	3.0749	4.5216	4.5216	1.7797

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.779	C1	C3	C5	133.948
C1	C4	C2	89.028	C1	C4	H12	116.721
C1	C4	H13	112.223	C2	C3	C5	133.948
C2	C4	H12	116.721	C2	C4	H13	112.223
C3	C1	C4	88.310	C3	C1	H6	116.814
C3	C1	H8	112.384	C3	C2	C4	88.310
C3	C2	H7	116.814	C3	C2	H9	112.384
C3	C5	H10	121.523	C3	C5	H11	121.523
C4	C1	H6	117.444	C4	C1	H8	112.484
C4	C2	H7	117.444	C4	C2	H9	112.484
H6	C1	H8	108.403	H7	C2	H9	108.403
H10	C5	H11	116.953	H12	C4	H13	108.875

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

using model chemistry: B97D3/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	-0.134
2	C	-0.134
3	C	0.062
4	C	-0.109
5	C	-0.264
6	H	0.066
7	H	0.066
8	H	0.067
9	H	0.067
10	H	0.091
11	H	0.091
12	H	0.065
13	H	0.068

	x	y	z	Total
	0.188	-0.541	0.000	0.573
CHELPG
AIM
ESP

	x	y	z
x	7.164	-1.549	0.000
y	-1.549	10.563	0.000
z	0.000	0.000	8.531

<r²>	116.481
(<r²>)^1/2	10.793

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

using model chemistry: B97D3/cc-pVTZ

States and conformations

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