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	hartrees
Energy at 0K	-155.857038
Energy at 298.15K	-155.862678
HF Energy	-155.857038
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3086	3026	20.30
2	A₁	3060	3000	22.02
3	A₁	1810	1775	3.35
4	A₁	1480	1451	0.06
5	A₁	1442	1414	0.00
6	A₁	1060	1039	2.09
7	A₁	1020	1000	3.84
8	A₁	748	734	4.15
9	A₂	3128	3067	0.00
10	A₂	1157	1134	0.00
11	A₂	949	931	0.00
12	A₂	604	592	0.00
13	B₁	3142	3080	30.24
14	B₁	1083	1062	0.44
15	B₁	872	855	37.60
16	B₁	748	733	1.03
17	B₁	271	266	2.54
18	B₂	3163	3101	21.40
19	B₂	3061	3001	25.86
20	B₂	1448	1420	0.31
21	B₂	1132	1110	6.93
22	B₂	1048	1027	2.65
23	B₂	900	882	11.70
24	B₂	341	334	0.25

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.646
C2	0.000	0.000	0.317
H3	0.000	0.932	2.217
H4	0.000	-0.932	2.217
C5	0.000	0.770	-0.936
C6	0.000	-0.770	-0.936
H7	0.917	1.281	-1.244
H8	-0.917	1.281	-1.244
H9	-0.917	-1.281	-1.244
H10	0.917	-1.281	-1.244

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10
C1		1.3286	1.0925	1.0925	2.6946	2.6946	3.2912	3.2912	3.2912	3.2912
C2	1.3286		2.1155	2.1155	1.4712	1.4712	2.2177	2.2177	2.2177	2.2177
H3	1.0925	2.1155		1.8631	3.1572	3.5828	3.5969	3.5969	4.2084	4.2084
H4	1.0925	2.1155	1.8631		3.5828	3.1572	4.2084	4.2084	3.5969	3.5969
C5	2.6946	1.4712	3.1572	3.5828		1.5396	1.0936	1.0936	2.2672	2.2672
C6	2.6946	1.4712	3.5828	3.1572	1.5396		2.2672	2.2672	1.0936	1.0936
H7	3.2912	2.2177	3.5969	4.2084	1.0936	2.2672		1.8332	3.1503	2.5619
H8	3.2912	2.2177	3.5969	4.2084	1.0936	2.2672	1.8332		2.5619	3.1503
H9	3.2912	2.2177	4.2084	3.5969	2.2672	1.0936	3.1503	2.5619		1.8332
H10	3.2912	2.2177	4.2084	3.5969	2.2672	1.0936	2.5619	3.1503	1.8332

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	148.131	C1	C2	C6	148.131
C2	C1	H3	120.143	C2	C1	H4	120.143
C2	C5	C6	58.131	C2	C5	H7	117.502
C2	C5	H8	117.502	C2	C6	C5	58.131
C2	C6	H9	117.502	C2	C6	H10	117.502
H3	C1	H4	119.714	C5	C2	C6	63.739
C5	C6	H9	99.889	C5	C6	H10	99.889
C6	C5	H7	99.889	C6	C5	H8	99.889
H7	C5	H8	123.994	H9	C6	H10	123.994

All results from a given calculation for C₄H₆ (Methylenecyclopropane)

using model chemistry: B97D3/6-31G*

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	-0.447
2	C	0.209
3	H	0.144
4	H	0.144
5	C	-0.360
6	C	-0.360
7	H	0.167
8	H	0.167
9	H	0.167
10	H	0.167

<r²>	77.338
(<r²>)^1/2	8.794

All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₆ (Methylenecyclopropane)