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	hartrees
Energy at 0K	-155.567220
Energy at 298.15K	-155.573043
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3183	3010	8.25
2	A₁	3173	3000	7.71
3	A₁	1876	1774	1.33
4	A₁	1514	1432	0.31
5	A₁	1471	1390	0.19
6	A₁	1090	1030	0.62
7	A₁	1069	1011	5.04
8	A₁	764	722	4.52
9	A₂	3250	3073	0.00
10	A₂	1195	1129	0.00
11	A₂	974	921	0.00
12	A₂	632	597	0.00
13	B₁	3262	3084	10.64
14	B₁	1120	1059	1.27
15	B₁	941	890	34.14
16	B₁	768	726	0.85
17	B₁	304	288	2.92
18	B₂	3269	3091	7.65
19	B₂	3169	2996	10.23
20	B₂	1476	1396	0.73
21	B₂	1170	1107	6.58
22	B₂	1104	1044	1.39
23	B₂	928	878	11.56
24	B₂	360	340	0.16

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.652
C2	0.000	0.000	0.307
H3	0.000	0.895	2.171
H4	0.000	-0.895	2.171
C5	0.000	0.747	-0.893
C6	0.000	-0.747	-0.893
H7	0.918	0.927	-1.346
H8	-0.918	0.927	-1.346
H9	-0.918	-0.927	-1.346
H10	0.918	-0.927	-1.346

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10
C1		1.3442	1.0352	1.0352	2.6517	2.6517	3.2689	3.2689	3.2689	3.2689
C2	1.3442		2.0676	2.0676	1.4135	1.4135	2.1058	2.1058	2.1058	2.1058
H3	1.0352	2.0676		1.7909	3.0674	3.4762	3.6349	3.6349	4.0658	4.0658
H4	1.0352	2.0676	1.7909		3.4762	3.0674	4.0658	4.0658	3.6349	3.6349
C5	2.6517	1.4135	3.0674	3.4762		1.4936	1.0396	1.0396	1.9618	1.9618
C6	2.6517	1.4135	3.4762	3.0674	1.4936		1.9618	1.9618	1.0396	1.0396
H7	3.2689	2.1058	3.6349	4.0658	1.0396	1.9618		1.8365	2.6090	1.8530
H8	3.2689	2.1058	3.6349	4.0658	1.0396	1.9618	1.8365		1.8530	2.6090
H9	3.2689	2.1058	4.0658	3.6349	1.9618	1.0396	2.6090	1.8530		1.8365
H10	3.2689	2.1058	4.0658	3.6349	1.9618	1.0396	1.8530	2.6090	1.8365

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	148.107	C1	C2	C6	148.107
C2	C1	H3	120.120	C2	C1	H4	120.120
C2	C5	C6	58.107	C2	C5	H7	117.472
C2	C5	H8	117.472	C2	C6	C5	58.107
C2	C6	H9	117.472	C2	C6	H10	117.472
H3	C1	H4	119.759	C5	C2	C6	63.787
C5	C6	H9	99.954	C5	C6	H10	99.954
C6	C5	H7	99.954	C6	C5	H8	99.954
H7	C5	H8	124.086	H9	C6	H10	124.086

All results from a given calculation for C₄H₆ (Methylenecyclopropane)

using model chemistry: CCSD/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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All results from a given calculation for C4H6 (Methylenecyclopropane)

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

States and conformations

All results from a given calculation for C₄H₆ (Methylenecyclopropane)