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	hartrees
Energy at 0K	-194.126717
Energy at 298.15K	-194.135181
HF Energy	-194.126717
Nuclear repulsion energy	166.293835

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3210	3040	16.95
2	A'	3160	2993	11.32
3	A'	3150	2983	6.03
4	A'	3149	2982	19.55
5	A'	3110	2946	0.26
6	A'	1803	1707	15.45
7	A'	1549	1467	0.69
8	A'	1519	1439	1.70
9	A'	1494	1416	1.34
10	A'	1291	1223	1.18
11	A'	1253	1187	0.18
12	A'	1107	1049	0.61
13	A'	969	917	45.55
14	A'	961	911	8.76
15	A'	877	831	0.02
16	A'	751	711	2.88
17	A'	675	639	1.39
18	A'	377	357	9.56
19	A'	89	84	0.00
20	A"	3226	3055	5.61
21	A"	3163	2996	0.30
22	A"	3106	2942	25.17
23	A"	1510	1430	7.12
24	A"	1316	1246	0.75
25	A"	1283	1215	0.03
26	A"	1262	1195	1.46
27	A"	1220	1155	6.05
28	A"	1091	1034	0.09
29	A"	926	877	0.51
30	A"	909	861	1.51
31	A"	835	791	0.13
32	A"	643	609	0.09
33	A"	358	339	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.151	-0.416	1.111
C2	0.151	-0.416	-1.111
C3	-0.074	0.626	0.000
C4	0.151	-1.537	0.000
C5	-0.402	1.907	0.000
H6	-0.639	-0.486	1.862
H7	-0.639	-0.486	-1.862
H8	1.124	-0.303	1.598
H9	1.124	-0.303	-1.598
H10	-0.544	2.455	0.926
H11	-0.544	2.455	-0.926
H12	1.018	-2.197	0.000
H13	-0.769	-2.122	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.2224	1.5394	1.5784	2.6333	1.0918	3.0768	1.0939	2.8810	2.9593	3.5878	2.2712	2.2342
C2	2.2224		1.5394	1.5784	2.6333	3.0768	1.0918	2.8810	1.0939	3.5878	2.9593	2.2712	2.2342
C3	1.5394	1.5394		2.1740	1.3224	2.2407	2.2407	2.2026	2.2026	2.1033	2.1033	3.0262	2.8340
C4	1.5784	1.5784	2.1740		3.4875	2.2791	2.2791	2.2412	2.2412	4.1560	4.1560	1.0896	1.0905
C5	2.6333	2.6333	1.3224	3.4875		3.0407	3.0407	3.1251	3.1251	1.0852	1.0852	4.3422	4.0450
H6	1.0918	3.0768	2.2407	2.2791	3.0407		3.7234	1.7917	3.8874	3.0875	4.0530	3.0230	2.4817
H7	3.0768	1.0918	2.2407	2.2791	3.0407	3.7234		3.8874	1.7917	4.0530	3.0875	3.0230	2.4817
H8	1.0939	2.8810	2.2026	2.2412	3.1251	1.7917	3.8874		3.1965	3.2923	4.0937	2.4803	3.0735
H9	2.8810	1.0939	2.2026	2.2412	3.1251	3.8874	1.7917	3.1965		4.0937	3.2923	2.4803	3.0735
H10	2.9593	3.5878	2.1033	4.1560	1.0852	3.0875	4.0530	3.2923	4.0937		1.8515	4.9934	4.6747
H11	3.5878	2.9593	2.1033	4.1560	1.0852	4.0530	3.0875	4.0937	3.2923	1.8515		4.9934	4.6747
H12	2.2712	2.2712	3.0262	1.0896	4.3422	3.0230	3.0230	2.4803	2.4803	4.9934	4.9934		1.7889
H13	2.2342	2.2342	2.8340	1.0905	4.0450	2.4817	2.4817	3.0735	3.0735	4.6747	4.6747	1.7889

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	92.410	C1	C3	C5	133.754
C1	C4	C2	89.498	C1	C4	H12	115.481
C1	C4	H13	112.391	C2	C3	C5	133.754
C2	C4	H12	115.481	C2	C4	H13	112.391
C3	C1	C4	88.412	C3	C1	H6	115.721
C3	C1	H8	112.429	C3	C2	C4	88.412
C3	C2	H7	115.721	C3	C2	H9	112.429
C3	C5	H10	121.452	C3	C5	H11	121.452
C4	C1	H6	116.002	C4	C1	H8	112.746
C4	C2	H7	116.002	C4	C2	H9	112.746
H6	C1	H8	110.118	H7	C2	H9	110.118
H10	C5	H11	117.097	H12	C4	H13	110.278

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

using model chemistry: M06-2X/3-21G*

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	-0.382
2	C	-0.382
3	C	-0.024
4	C	-0.424
5	C	-0.459
6	H	0.214
7	H	0.214
8	H	0.221
9	H	0.221
10	H	0.193
11	H	0.193
12	H	0.202
13	H	0.212

	x	y	z	Total
	0.091	-0.400	0.000	0.410
CHELPG
AIM
ESP

	x	y	z
x	5.034	-0.987	0.000
y	-0.987	8.850	0.000
z	0.000	0.000	6.821

<r²>	117.621
(<r²>)^1/2	10.845

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

using model chemistry: M06-2X/3-21G*

States and conformations

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