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	hartrees
Energy at 0K	-195.266252
Energy at 298.15K	-195.274708
Nuclear repulsion energy	165.848057

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3040	73.59
2	A'	3148	3026	8.16
3	A'	3120	2999	23.34
4	A'	3090	2971	53.38
5	A'	3063	2944	7.93
6	A'	1749	1682	32.68
7	A'	1519	1460	1.25
8	A'	1496	1438	2.40
9	A'	1462	1405	3.07
10	A'	1279	1229	1.63
11	A'	1227	1180	0.06
12	A'	1114	1070	2.23
13	A'	972	934	2.49
14	A'	963	926	87.94
15	A'	881	847	0.19
16	A'	758	729	6.42
17	A'	673	647	2.22
18	A'	389	374	9.09
19	A'	88	85	0.02
20	A"	3247	3122	19.90
21	A"	3124	3003	9.23
22	A"	3060	2941	65.42
23	A"	1486	1429	14.00
24	A"	1304	1254	0.79
25	A"	1267	1218	3.85
26	A"	1235	1187	4.78
27	A"	1209	1162	7.57
28	A"	1054	1013	0.10
29	A"	948	911	1.80
30	A"	914	879	2.23
31	A"	823	791	0.10
32	A"	645	620	0.08
33	A"	357	343	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.124	-0.431	1.107
C2	0.124	-0.431	-1.107
C3	0.000	0.628	0.000
C4	-0.006	-1.543	0.000
C5	-0.241	1.948	0.000
H6	-0.653	-0.416	1.880
H7	-0.653	-0.416	-1.880
H8	1.104	-0.430	1.602
H9	1.104	-0.430	-1.602
H10	-0.342	2.509	0.927
H11	-0.342	2.509	-0.927
H12	0.772	-2.313	0.000
H13	-0.987	-2.030	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.2142	1.5370	1.5745	2.6499	1.0958	3.0862	1.0979	2.8811	2.9828	3.6061	2.2770	2.2393
C2	2.2142		1.5370	1.5745	2.6499	3.0862	1.0958	2.8811	1.0979	3.6061	2.9828	2.2770	2.2393
C3	1.5370	1.5370		2.1710	1.3426	2.2468	2.2468	2.2144	2.2144	2.1256	2.1256	3.0399	2.8350
C4	1.5745	1.5745	2.1710		3.4996	2.2854	2.2854	2.2447	2.2447	4.1710	4.1710	1.0940	1.0947
C5	2.6499	2.6499	1.3426	3.4996		3.0481	3.0481	3.1674	3.1674	1.0886	1.0886	4.3798	4.0476
H6	1.0958	3.0862	2.2468	2.2854	3.0481		3.7592	1.7786	3.9000	3.0917	4.0659	3.0268	2.5001
H7	3.0862	1.0958	2.2468	2.2854	3.0481	3.7592		3.9000	1.7786	4.0659	3.0917	3.0268	2.5001
H8	1.0979	2.8811	2.2144	2.2447	3.1674	1.7786	3.9000		3.2045	3.3444	4.1387	2.4945	3.0818
H9	2.8811	1.0979	2.2144	2.2447	3.1674	3.9000	1.7786	3.2045		4.1387	3.3444	2.4945	3.0818
H10	2.9828	3.6061	2.1256	4.1710	1.0886	3.0917	4.0659	3.3444	4.1387		1.8549	5.0351	4.6777
H11	3.6061	2.9828	2.1256	4.1710	1.0886	4.0659	3.0917	4.1387	3.3444	1.8549		5.0351	4.6777
H12	2.2770	2.2770	3.0399	1.0940	4.3798	3.0268	3.0268	2.4945	2.4945	5.0351	5.0351		1.7809
H13	2.2393	2.2393	2.8350	1.0947	4.0476	2.5001	2.5001	3.0818	3.0818	4.6777	4.6777	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	92.155	C1	C3	C5	133.808
C1	C4	C2	89.359	C1	C4	H12	115.976
C1	C4	H13	112.824	C2	C3	C5	133.808
C2	C4	H12	115.976	C2	C4	H13	112.824
C3	C1	C4	88.481	C3	C1	H6	116.156
C3	C1	H8	113.316	C3	C2	C4	88.481
C3	C2	H7	116.156	C3	C2	H9	113.316
C3	C5	H10	121.571	C3	C5	H11	121.571
C4	C1	H6	116.571	C4	C1	H8	113.064
C4	C2	H7	116.571	C4	C2	H9	113.064
H6	C1	H8	108.352	H7	C2	H9	108.352
H10	C5	H11	116.857	H12	C4	H13	108.916

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

using model chemistry: B3LYP/SDD

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	-0.521
2	C	-0.521
3	C	0.467
4	C	-0.399
5	C	-0.723
6	H	0.219
7	H	0.219
8	H	0.207
9	H	0.207
10	H	0.216
11	H	0.216
12	H	0.212
13	H	0.201

	x	y	z	Total
	0.053	-0.637	0.000	0.640
CHELPG
AIM
ESP

	x	y	z
x	9.872	-0.001	-0.289
y	-0.001	7.127	-0.003
z	-0.289	-0.003	5.251

<r²>	118.254
(<r²>)^1/2	10.874

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

using model chemistry: B3LYP/SDD

States and conformations

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