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	hartrees
Energy at 0K	-194.116788
Energy at 298.15K	-194.125232
Nuclear repulsion energy	166.832701

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3190	3052	25.91
2	A'	3167	3030	5.39
3	A'	3151	3015	11.58
4	A'	3123	2988	28.71
5	A'	3094	2960	4.58
6	A'	1779	1702	18.03
7	A'	1534	1467	0.65
8	A'	1508	1443	2.62
9	A'	1489	1425	1.21
10	A'	1275	1220	1.94
11	A'	1244	1190	0.20
12	A'	1094	1046	0.42
13	A'	962	921	1.08
14	A'	939	898	55.49
15	A'	882	844	0.03
16	A'	740	708	3.32
17	A'	668	639	1.90
18	A'	376	360	9.28
19	A'	87	83	0.01
20	A"	3248	3107	9.82
21	A"	3155	3018	7.64
22	A"	3089	2955	28.76
23	A"	1496	1431	7.48
24	A"	1292	1236	0.82
25	A"	1267	1213	0.17
26	A"	1249	1195	2.46
27	A"	1196	1144	5.72
28	A"	1084	1037	0.13
29	A"	922	882	0.85
30	A"	905	866	1.21
31	A"	823	788	0.18
32	A"	638	611	0.17
33	A"	359	343	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.212	-0.398	1.103
C2	0.212	-0.398	-1.103
C3	-0.099	0.620	0.000
C4	0.212	-1.517	0.000
C5	-0.564	1.857	0.000
H6	-0.529	-0.494	1.899
H7	-0.529	-0.494	-1.899
H8	1.206	-0.245	1.532
H9	1.206	-0.245	-1.532
H10	-0.765	2.387	0.925
H11	-0.765	2.387	-0.925
H12	1.066	-2.193	0.000
H13	-0.721	-2.083	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.2070	1.5332	1.5717	2.6280	1.0911	3.0942	1.0940	2.8213	2.9575	3.5817	2.2737	2.2191
C2	2.2070		1.5332	1.5717	2.6280	3.0942	1.0911	2.8213	1.0940	3.5817	2.9575	2.2737	2.2191
C3	1.5332	1.5332		2.1598	1.3219	2.2433	2.2433	2.1907	2.1907	2.1032	2.1032	3.0448	2.7731
C4	1.5717	1.5717	2.1598		3.4627	2.2810	2.2810	2.2263	2.2263	4.1302	4.1302	1.0892	1.0904
C5	2.6280	2.6280	1.3219	3.4627		3.0227	3.0227	3.1465	3.1465	1.0848	1.0848	4.3662	3.9431
H6	1.0911	3.0942	2.2433	2.2810	3.0227		3.7986	1.7909	3.8532	3.0509	4.0415	3.0063	2.4837
H7	3.0942	1.0911	2.2433	2.2810	3.0227	3.7986		3.8532	1.7909	4.0415	3.0509	3.0063	2.4837
H8	1.0940	2.8213	2.1907	2.2263	3.1465	1.7909	3.8532		3.0642	3.3445	4.1053	2.4827	3.0724
H9	2.8213	1.0940	2.1907	2.2263	3.1465	3.8532	1.7909	3.0642		4.1053	3.3445	2.4827	3.0724
H10	2.9575	3.5817	2.1032	4.1302	1.0848	3.0509	4.0415	3.3445	4.1053		1.8495	5.0191	4.5650
H11	3.5817	2.9575	2.1032	4.1302	1.0848	4.0415	3.0509	4.1053	3.3445	1.8495		5.0191	4.5650
H12	2.2737	2.2737	3.0448	1.0892	4.3662	3.0063	3.0063	2.4827	2.4827	5.0191	5.0191		1.7902
H13	2.2191	2.2191	2.7731	1.0904	3.9431	2.4837	2.4837	3.0724	3.0724	4.5650	4.5650	1.7902

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	92.064	C1	C3	C5	133.858
C1	C4	C2	89.189	C1	C4	H12	116.221
C1	C4	H13	111.660	C2	C3	C5	133.858
C2	C4	H12	116.221	C2	C4	H13	111.660
C3	C1	C4	88.140	C3	C1	H6	116.469
C3	C1	H8	111.908	C3	C2	C4	88.140
C3	C2	H7	116.469	C3	C2	H9	111.908
C3	C5	H10	121.520	C3	C5	H11	121.520
C4	C1	H6	116.722	C4	C1	H8	112.019
C4	C2	H7	116.722	C4	C2	H9	112.019
H6	C1	H8	110.088	H7	C2	H9	110.088
H10	C5	H11	116.959	H12	C4	H13	110.430

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

using model chemistry: B1B95/3-21G

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	-0.405
2	C	-0.405
3	C	0.005
4	C	-0.442
5	C	-0.485
6	H	0.220
7	H	0.220
8	H	0.232
9	H	0.232
10	H	0.198
11	H	0.198
12	H	0.208
13	H	0.224

	x	y	z	Total
	0.129	-0.423	0.000	0.442
CHELPG
AIM
ESP

	x	y	z
x	5.357	-1.372	0.000
y	-1.372	8.721	0.000
z	0.000	0.000	6.893

<r²>	116.642
(<r²>)^1/2	10.800

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

using model chemistry: B1B95/3-21G

States and conformations

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