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	hartrees
Energy at 0K	-195.295190
Energy at 298.15K	-195.303619
Nuclear repulsion energy	167.148829

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3019	9.63
2	A'	3134	3002	47.69
3	A'	3096	2966	24.14
4	A'	3080	2951	40.99
5	A'	3050	2922	12.43
6	A'	1766	1692	16.96
7	A'	1529	1465	0.08
8	A'	1503	1440	1.14
9	A'	1464	1403	0.45
10	A'	1280	1226	1.12
11	A'	1234	1182	0.10
12	A'	1106	1060	0.08
13	A'	976	935	0.31
14	A'	904	866	38.29
15	A'	889	852	1.28
16	A'	752	721	1.90
17	A'	667	639	1.29
18	A'	383	367	4.39
19	A'	95	91	0.02
20	A"	3227	3092	15.62
21	A"	3099	2969	17.81
22	A"	3046	2918	48.34
23	A"	1491	1428	1.66
24	A"	1298	1244	0.28
25	A"	1257	1204	0.00
26	A"	1234	1182	1.00
27	A"	1202	1151	2.02
28	A"	1054	1010	0.11
29	A"	934	895	0.70
30	A"	916	878	1.11
31	A"	818	784	0.09
32	A"	646	619	0.10
33	A"	354	339	0.10

Atom	x (Å)	y (Å)	z (Å)
C1	0.232	-0.392	1.095
C2	0.232	-0.392	-1.095
C3	-0.100	0.616	0.000
C4	0.232	-1.503	0.000
C5	-0.624	1.837	0.000
H6	-0.486	-0.491	1.916
H7	-0.486	-0.491	-1.916
H8	1.228	-0.233	1.529
H9	1.228	-0.233	-1.529
H10	-0.849	2.362	0.926
H11	-0.849	2.362	-0.926
H12	1.080	-2.194	0.000
H13	-0.695	-2.083	0.000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11	H12	H13
C1		2.1894	1.5242	1.5599	2.6264	1.0957	3.0971	1.0977	2.8106	2.9625	3.5821	2.2728	2.2181
C2	2.1894		1.5242	1.5599	2.6264	3.0971	1.0957	2.8106	1.0977	3.5821	2.9625	2.2728	2.2181
C3	1.5242	1.5242		2.1443	1.3290	2.2462	2.2462	2.1955	2.1955	2.1134	2.1134	3.0473	2.7636
C4	1.5599	1.5599	2.1443		3.4480	2.2830	2.2830	2.2231	2.2231	4.1182	4.1182	1.0937	1.0939
C5	2.6264	2.6264	1.3290	3.4480		3.0186	3.0186	3.1699	3.1699	1.0878	1.0878	4.3763	3.9212
H6	1.0957	3.0971	2.2462	2.2830	3.0186		3.8328	1.7757	3.8565	3.0411	4.0432	3.0041	2.5004
H7	3.0971	1.0957	2.2462	2.2830	3.0186	3.8328		3.8565	1.7757	4.0432	3.0411	3.0041	2.5004
H8	1.0977	2.8106	2.1955	2.2231	3.1699	1.7757	3.8565		3.0576	3.3770	4.1312	2.4913	3.0757
H9	2.8106	1.0977	2.1955	2.2231	3.1699	3.8565	1.7757	3.0576		4.1312	3.3770	2.4913	3.0757
H10	2.9625	3.5821	2.1134	4.1182	1.0878	3.0411	4.0432	3.3770	4.1312		1.8522	5.0329	4.5428
H11	3.5821	2.9625	2.1134	4.1182	1.0878	4.0432	3.0411	4.1312	3.3770	1.8522		5.0329	4.5428
H12	2.2728	2.2728	3.0473	1.0937	4.3763	3.0041	3.0041	2.4913	2.4913	5.0329	5.0329		1.7784
H13	2.2181	2.2181	2.7636	1.0939	3.9212	2.5004	2.5004	3.0757	3.0757	4.5428	4.5428	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	91.814	C1	C3	C5	133.889
C1	C4	C2	89.138	C1	C4	H12	116.756
C1	C4	H13	112.206	C2	C3	C5	133.889
C2	C4	H12	116.756	C2	C4	H13	112.206
C3	C1	C4	88.093	C3	C1	H6	117.104
C3	C1	H8	112.710	C3	C2	C4	88.093
C3	C2	H7	117.104	C3	C2	H9	112.710
C3	C5	H10	121.639	C3	C5	H11	121.639
C4	C1	H6	117.503	C4	C1	H8	112.379
C4	C2	H7	117.503	C4	C2	H9	112.379
H6	C1	H8	108.109	H7	C2	H9	108.109
H10	C5	H11	116.722	H12	C4	H13	108.768

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

using model chemistry: B3LYPultrafine/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	-0.327
2	C	-0.327
3	C	0.222
4	C	-0.284
5	C	-0.434
6	H	0.149
7	H	0.149
8	H	0.151
9	H	0.151
10	H	0.134
11	H	0.134
12	H	0.137
13	H	0.147

	x	y	z	Total
	0.164	-0.497	0.000	0.523
CHELPG
AIM
ESP

	x	y	z
x	5.939	-1.531	0.000
y	-1.531	9.124	0.000
z	0.000	0.000	7.306

<r²>	116.410
(<r²>)^1/2	10.789

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

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

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