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	hartrees
Energy at 0K	-195.141435
Energy at 298.15K	-195.149902
Nuclear repulsion energy	167.210700

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3176	3029	7.71
2	A'	3174	3027	43.70
3	A'	3135	2990	19.54
4	A'	3110	2966	39.39
5	A'	3082	2939	5.95
6	A'	1789	1707	20.03
7	A'	1535	1464	0.68
8	A'	1511	1441	1.36
9	A'	1479	1411	1.13
10	A'	1289	1230	0.28
11	A'	1244	1186	0.05
12	A'	1119	1068	0.29
13	A'	992	946	0.93
14	A'	948	904	53.57
15	A'	893	852	0.04
16	A'	765	730	2.95
17	A'	676	645	1.32
18	A'	390	372	7.48
19	A'	68	65	0.01
20	A"	3263	3112	17.27
21	A"	3138	2993	8.55
22	A"	3077	2935	44.48
23	A"	1501	1431	6.59
24	A"	1313	1253	0.00
25	A"	1273	1214	1.25
26	A"	1254	1196	2.11
27	A"	1219	1163	4.51
28	A"	1068	1018	0.06
29	A"	963	919	1.33
30	A"	924	882	1.43
31	A"	833	794	0.10
32	A"	650	620	0.09
33	A"	363	346	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.172	-0.411	1.097
C2	0.172	-0.411	-1.097
C3	-0.078	0.616	0.000
C4	0.172	-1.517	0.000
C5	-0.460	1.889	0.000
H6	-0.593	-0.489	1.874
H7	-0.593	-0.489	-1.874
H8	1.144	-0.290	1.586
H9	1.144	-0.290	-1.586
H10	-0.625	2.435	0.923
H11	-0.625	2.435	-0.923
H12	1.027	-2.194	0.000
H13	-0.744	-2.111	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1936	1.5229	1.5581	2.6250	1.0929	3.0684	1.0951	2.8558	2.9600	3.5794	2.2616	2.2213
C2	2.1936		1.5229	1.5581	2.6250	3.0684	1.0929	2.8558	1.0951	3.5794	2.9600	2.2616	2.2213
C3	1.5229	1.5229		2.1478	1.3292	2.2353	2.2353	2.1977	2.1977	2.1119	2.1119	3.0194	2.8073
C4	1.5581	1.5581	2.1478		3.4645	2.2702	2.2702	2.2284	2.2284	4.1361	4.1361	1.0908	1.0917
C5	2.6250	2.6250	1.3292	3.4645		3.0304	3.0304	3.1365	3.1365	1.0852	1.0852	4.3454	4.0104
H6	1.0929	3.0684	2.2353	2.2702	3.0304		3.7477	1.7720	3.8762	3.0746	4.0464	3.0073	2.4832
H7	3.0684	1.0929	2.2353	2.2702	3.0304	3.7477		3.8762	1.7720	4.0464	3.0746	3.0073	2.4832
H8	1.0951	2.8558	2.1977	2.2284	3.1365	1.7720	3.8762		3.1713	3.3159	4.1051	2.4802	3.0654
H9	2.8558	1.0951	2.1977	2.2284	3.1365	3.8762	1.7720	3.1713		4.1051	3.3159	2.4802	3.0654
H10	2.9600	3.5794	2.1119	4.1361	1.0852	3.0746	4.0464	3.3159	4.1051		1.8467	5.0008	4.6405
H11	3.5794	2.9600	2.1119	4.1361	1.0852	4.0464	3.0746	4.1051	3.3159	1.8467		5.0008	4.6405
H12	2.2616	2.2616	3.0194	1.0908	4.3454	3.0073	3.0073	2.4802	2.4802	5.0008	5.0008		1.7737
H13	2.2213	2.2213	2.8073	1.0917	4.0104	2.4832	2.4832	3.0654	3.0654	4.6405	4.6405	1.7737

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	92.143	C1	C3	C5	133.853
C1	C4	C2	89.483	C1	C4	H12	116.135
C1	C4	H13	112.732	C2	C3	C5	133.853
C2	C4	H12	116.135	C2	C4	H13	112.732
C3	C1	C4	88.385	C3	C1	H6	116.455
C3	C1	H8	113.155	C3	C2	C4	88.385
C3	C2	H7	116.455	C3	C2	H9	113.155
C3	C5	H10	121.697	C3	C5	H11	121.697
C4	C1	H6	116.721	C4	C1	H8	113.094
C4	C2	H7	116.721	C4	C2	H9	113.094
H6	C1	H8	108.162	H7	C2	H9	108.162
H10	C5	H11	116.605	H12	C4	H13	108.714

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

using model chemistry: B1B95/6-31G

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	-0.300
2	C	-0.300
3	C	0.051
4	C	-0.333
5	C	-0.390
6	H	0.167
7	H	0.167
8	H	0.172
9	H	0.172
10	H	0.139
11	H	0.139
12	H	0.152
13	H	0.163

	x	y	z	Total
	0.126	-0.503	0.000	0.519
CHELPG
AIM
ESP

	x	y	z
x	5.510	-1.159	0.000
y	-1.159	9.199	0.000
z	0.000	0.000	7.184

<r²>	116.484
(<r²>)^1/2	10.793

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

using model chemistry: B1B95/6-31G

States and conformations

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