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	hartrees
Energy at 0K	-195.181099
Energy at 298.15K	-195.189429
HF Energy	-195.181099
Nuclear repulsion energy	166.728741

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3088	3035	12.71
2	A'	3082	3029	51.55
3	A'	3043	2991	20.24
4	A'	3021	2969	57.47
5	A'	2992	2940	14.11
6	A'	1704	1675	30.84
7	A'	1474	1449	0.07
8	A'	1447	1422	1.78
9	A'	1413	1389	0.37
10	A'	1230	1209	0.05
11	A'	1195	1175	0.45
12	A'	1069	1050	1.11
13	A'	947	931	0.67
14	A'	870	855	0.85
15	A'	857	843	51.81
16	A'	736	723	1.99
17	A'	657	646	1.95
18	A'	370	364	8.13
19	A'	97	96	0.06
20	A"	3171	3117	18.89
21	A"	3047	2995	23.34
22	A"	2988	2936	63.75
23	A"	1433	1409	3.29
24	A"	1252	1231	0.04
25	A"	1213	1192	0.05
26	A"	1194	1174	0.88
27	A"	1160	1140	2.24
28	A"	1020	1002	0.16
29	A"	904	888	0.80
30	A"	890	875	1.67
31	A"	792	778	0.07
32	A"	624	613	0.08
33	A"	348	342	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	-0.385	1.096
C2	0.252	-0.385	-1.096
C3	-0.107	0.614	0.000
C4	0.252	-1.502	0.000
C5	-0.679	1.824	0.000
H6	-0.453	-0.487	1.932
H7	-0.453	-0.487	-1.932
H8	1.258	-0.209	1.508
H9	1.258	-0.209	-1.508
H10	-0.922	2.337	0.932
H11	-0.922	2.337	-0.932
H12	1.101	-2.197	0.000
H13	-0.683	-2.076	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1911	1.5257	1.5647	2.6357	1.0987	3.1102	1.1011	2.7962	2.9692	3.5915	2.2813	2.2214
C2	2.1911		1.5257	1.5647	2.6357	3.1102	1.0987	2.7962	1.1011	3.5915	2.9692	2.2813	2.2214
C3	1.5257	1.5257		2.1467	1.3381	2.2505	2.2505	2.1943	2.1943	2.1215	2.1215	3.0599	2.7514
C4	1.5647	1.5647	2.1467		3.4541	2.2935	2.2935	2.2262	2.2262	4.1216	4.1216	1.0969	1.0972
C5	2.6357	2.6357	1.3381	3.4541		3.0207	3.0207	3.1873	3.1873	1.0912	1.0912	4.3974	3.9004
H6	1.0987	3.1102	2.2505	2.2935	3.0207		3.8639	1.7845	3.8515	3.0325	4.0493	3.0118	2.5122
H7	3.1102	1.0987	2.2505	2.2935	3.0207	3.8639		3.8515	1.7845	4.0493	3.0325	3.0118	2.5122
H8	1.1011	2.7962	2.1943	2.2262	3.1873	1.7845	3.8515		3.0151	3.4014	4.1459	2.4997	3.0862
H9	2.7962	1.1011	2.1943	2.2262	3.1873	3.8515	1.7845	3.0151		4.1459	3.4014	2.4997	3.0862
H10	2.9692	3.5915	2.1215	4.1216	1.0912	3.0325	4.0493	3.4014	4.1459		1.8635	5.0518	4.5170
H11	3.5915	2.9692	2.1215	4.1216	1.0912	4.0493	3.0325	4.1459	3.4014	1.8635		5.0518	4.5170
H12	2.2813	2.2813	3.0599	1.0969	4.3974	3.0118	3.0118	2.4997	2.4997	5.0518	5.0518		1.7877
H13	2.2214	2.2214	2.7514	1.0972	3.9004	2.5122	2.5122	3.0862	3.0862	4.5170	4.5170	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.715	C1	C3	C5	133.988
C1	C4	C2	89.034	C1	C4	H12	116.732
C1	C4	H13	112.215	C2	C3	C5	133.988
C2	C4	H12	116.732	C2	C4	H13	112.215
C3	C1	C4	88.281	C3	C1	H6	116.786
C3	C1	H8	112.415	C3	C2	C4	88.281
C3	C2	H7	116.786	C3	C2	H9	112.415
C3	C5	H10	121.546	C3	C5	H11	121.546
C4	C1	H6	117.449	C4	C1	H8	112.510
C4	C2	H7	117.449	C4	C2	H9	112.510
H6	C1	H8	108.398	H7	C2	H9	108.398
H10	C5	H11	116.908	H12	C4	H13	108.866

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

using model chemistry: B97D3/6-31+G**

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	-0.520
2	C	-0.520
3	C	0.277
4	C	-0.215
5	C	-0.236
6	H	0.156
7	H	0.156
8	H	0.164
9	H	0.164
10	H	0.137
11	H	0.137
12	H	0.142
13	H	0.157

	x	y	z	Total
	0.220	-0.594	0.000	0.633
CHELPG
AIM
ESP

	x	y	z
x	7.570	-1.539	0.000
y	-1.539	10.696	0.000
z	0.000	0.000	8.477

<r²>	117.296
(<r²>)^1/2	10.830

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

using model chemistry: B97D3/6-31+G**

States and conformations

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