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	hartrees
Energy at 0K	-195.241632
Energy at 298.15K	-195.250065
Nuclear repulsion energy	167.730836

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3027	6.25
2	A'	3141	3020	36.37
3	A'	3105	2985	15.10
4	A'	3080	2961	39.64
5	A'	3052	2934	8.58
6	A'	1767	1699	21.62
7	A'	1492	1434	0.04
8	A'	1464	1407	1.48
9	A'	1436	1381	1.08
10	A'	1258	1209	0.47
11	A'	1219	1172	0.13
12	A'	1089	1047	0.17
13	A'	985	947	0.37
14	A'	907	872	36.62
15	A'	892	857	1.00
16	A'	747	719	1.94
17	A'	663	637	1.63
18	A'	383	368	4.80
19	A'	94	90	0.03
20	A"	3232	3108	9.93
21	A"	3108	2988	14.45
22	A"	3048	2931	43.07
23	A"	1450	1394	2.99
24	A"	1282	1232	0.35
25	A"	1239	1191	0.11
26	A"	1216	1169	0.83
27	A"	1190	1144	1.98
28	A"	1040	1000	0.13
29	A"	944	907	0.68
30	A"	912	877	1.18
31	A"	808	777	0.10
32	A"	636	612	0.10
33	A"	353	340	0.09

Atom	x (Å)	y (Å)	z (Å)
C1	0.169	-0.422	1.090
C2	0.169	-0.422	-1.090
C3	0.000	0.621	0.000
C4	-0.022	-1.514	0.000
C5	-0.319	1.906	0.000
H6	-0.543	-0.401	1.920
H7	-0.543	-0.401	-1.920
H8	1.182	-0.428	1.509
H9	1.182	-0.428	-1.509
H10	-0.458	2.457	0.926
H11	-0.458	2.457	-0.926
H12	0.688	-2.344	0.000
H13	-1.036	-1.920	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1791	1.5178	1.5542	2.6166	1.0938	3.0925	1.0964	2.7890	2.9517	3.5702	2.2689	2.2101
C2	2.1791		1.5178	1.5542	2.6166	3.0925	1.0938	2.7890	1.0964	3.5702	2.9517	2.2689	2.2101
C3	1.5178	1.5178		2.1348	1.3243	2.2413	2.2413	2.1848	2.1848	2.1070	2.1070	3.0433	2.7443
C4	1.5542	1.5542	2.1348		3.4329	2.2795	2.2795	2.2153	2.2153	4.1010	4.1010	1.0921	1.0927
C5	2.6166	2.6166	1.3243	3.4329		3.0093	3.0093	3.1585	3.1585	1.0863	1.0863	4.3674	3.8930
H6	1.0938	3.0925	2.2413	2.2795	3.0093		3.8397	1.7732	3.8382	3.0271	4.0338	2.9960	2.4979
H7	3.0925	1.0938	2.2413	2.2795	3.0093	3.8397		3.8382	1.7732	4.0338	3.0271	2.9960	2.4979
H8	1.0964	2.7890	2.1848	2.2153	3.1585	1.7732	3.8382		3.0179	3.3693	4.1157	2.4885	3.0704
H9	2.7890	1.0964	2.1848	2.2153	3.1585	3.8382	1.7732	3.0179		4.1157	3.3693	2.4885	3.0704
H10	2.9517	3.5702	2.1070	4.1010	1.0863	3.0271	4.0338	3.3693	4.1157		1.8512	5.0219	4.5117
H11	3.5702	2.9517	2.1070	4.1010	1.0863	4.0338	3.0271	4.1157	3.3693	1.8512		5.0219	4.5117
H12	2.2689	2.2689	3.0433	1.0921	4.3674	2.9960	2.9960	2.4885	2.4885	5.0219	5.0219		1.7757
H13	2.2101	2.2101	2.7443	1.0927	3.8930	2.4979	2.4979	3.0704	3.0704	4.5117	4.5117	1.7757

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.754	C1	C3	C5	133.934
C1	C4	C2	89.024	C1	C4	H12	116.977
C1	C4	H13	112.051	C2	C3	C5	133.934
C2	C4	H12	116.977	C2	C4	H13	112.051
C3	C1	C4	88.036	C3	C1	H6	117.304
C3	C1	H8	112.387	C3	C2	C4	88.036
C3	C2	H7	117.304	C3	C2	H9	112.387
C3	C5	H10	121.559	C3	C5	H11	121.559
C4	C1	H6	117.778	C4	C1	H8	112.242
C4	C2	H7	117.778	C4	C2	H9	112.242
H6	C1	H8	108.115	H7	C2	H9	108.115
H10	C5	H11	116.882	H12	C4	H13	108.728

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

using model chemistry: B3PW91/6-31G(2df,p)

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	-0.334
2	C	-0.334
3	C	0.365
4	C	-0.257
5	C	-0.504
6	H	0.135
7	H	0.135
8	H	0.139
9	H	0.139
10	H	0.129
11	H	0.129
12	H	0.125
13	H	0.135

	x	y	z	Total
	0.098	-0.537	0.000	0.545
CHELPG
AIM
ESP

	x	y	z
x	5.881	-0.884	0.000
y	-0.884	9.818	0.000
z	0.000	0.000	7.568

<r²>	115.491
(<r²>)^1/2	10.747

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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