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	hartrees
Energy at 0K	-193.956467
Energy at 298.15K	-193.964692
Nuclear repulsion energy	165.231893

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3102	3074	26.44
2	A'	3077	3049	6.21
3	A'	3057	3029	13.09
4	A'	3037	3009	30.81
5	A'	3006	2979	2.38
6	A'	1708	1692	17.75
7	A'	1491	1478	0.68
8	A'	1465	1451	1.12
9	A'	1445	1432	1.04
10	A'	1227	1216	1.10
11	A'	1208	1197	0.19
12	A'	1054	1044	0.28
13	A'	935	927	0.88
14	A'	882	874	53.54
15	A'	846	839	0.03
16	A'	719	713	3.49
17	A'	656	650	1.20
18	A'	358	355	8.66
19	A'	50	50	0.01
20	A"	3157	3128	10.45
21	A"	3061	3033	3.80
22	A"	3002	2974	34.49
23	A"	1454	1440	6.85
24	A"	1245	1234	0.56
25	A"	1225	1214	0.31
26	A"	1211	1200	2.46
27	A"	1159	1149	5.97
28	A"	1052	1043	0.07
29	A"	899	891	0.56
30	A"	873	865	1.30
31	A"	797	790	0.08
32	A"	611	606	0.07
33	A"	348	344	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.140	-0.421	1.116
C2	0.140	-0.421	-1.116
C3	-0.064	0.629	0.000
C4	0.140	-1.547	0.000
C5	-0.374	1.927	0.000
H6	-0.666	-0.485	1.864
H7	-0.666	-0.485	-1.864
H8	1.116	-0.321	1.622
H9	1.116	-0.321	-1.622
H10	-0.509	2.483	0.934
H11	-0.509	2.483	-0.934
H12	1.017	-2.211	0.000
H13	-0.788	-2.138	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.2314	1.5458	1.5852	2.6503	1.1022	3.0879	1.1041	2.9085	2.9818	3.6135	2.2842	2.2483
C2	2.2314		1.5458	1.5852	2.6503	3.0879	1.1022	2.9085	1.1041	3.6135	2.9818	2.2842	2.2483
C3	1.5458	1.5458		2.1858	1.3347	2.2537	2.2537	2.2196	2.2196	2.1233	2.1233	3.0390	2.8604
C4	1.5852	1.5852	2.1858		3.5123	2.2924	2.2924	2.2559	2.2559	4.1880	4.1880	1.0997	1.1004
C5	2.6503	2.6503	1.3347	3.5123		3.0625	3.0625	3.1473	3.1473	1.0950	1.0950	4.3660	4.0864
H6	1.1022	3.0879	2.2537	2.2924	3.0625		3.7290	1.8059	3.9193	3.1148	4.0822	3.0478	2.4951
H7	3.0879	1.1022	2.2537	2.2924	3.0625	3.7290		3.9193	1.8059	4.0822	3.1148	3.0478	2.4951
H8	1.1041	2.9085	2.2196	2.2559	3.1473	1.8059	3.9193		3.2449	3.3131	4.1273	2.4934	3.0922
H9	2.9085	1.1041	2.2196	2.2559	3.1473	3.9193	1.8059	3.2449		4.1273	3.3131	2.4934	3.0922
H10	2.9818	3.6135	2.1233	4.1880	1.0950	3.1148	4.0822	3.3131	4.1273		1.8671	5.0239	4.7234
H11	3.6135	2.9818	2.1233	4.1880	1.0950	4.0822	3.1148	4.1273	3.3131	1.8671		5.0239	4.7234
H12	2.2842	2.2842	3.0390	1.0997	4.3660	3.0478	3.0478	2.4934	2.4934	5.0239	5.0239		1.8063
H13	2.2483	2.2483	2.8604	1.1004	4.0864	2.4951	2.4951	3.0922	3.0922	4.7234	4.7234	1.8063

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	92.401	C1	C3	C5	133.750
C1	C4	C2	89.469	C1	C4	H12	115.402
C1	C4	H13	112.427	C2	C3	C5	133.750
C2	C4	H12	115.402	C2	C4	H13	112.427
C3	C1	C4	88.547	C3	C1	H6	115.649
C3	C1	H8	112.716	C3	C2	C4	88.547
C3	C2	H7	115.649	C3	C2	H9	112.716
C3	C5	H10	121.512	C3	C5	H11	121.512
C4	C1	H6	115.928	C4	C1	H8	112.813
C4	C2	H7	115.928	C4	C2	H9	112.813
H6	C1	H8	109.872	H7	C2	H9	109.872
H10	C5	H11	116.976	H12	C4	H13	110.370

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

using model chemistry: PBEPBE/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	-0.402
2	C	-0.402
3	C	0.038
4	C	-0.428
5	C	-0.482
6	H	0.215
7	H	0.215
8	H	0.223
9	H	0.223
10	H	0.191
11	H	0.191
12	H	0.203
13	H	0.214

	x	y	z	Total
	0.090	-0.449	0.000	0.458
CHELPG
AIM
ESP

	x	y	z
x	5.172	-0.961	0.000
y	-0.961	9.175	0.000
z	0.000	0.000	7.092

<r²>	118.812
(<r²>)^1/2	10.900

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

using model chemistry: PBEPBE/3-21G

States and conformations

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