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	hartrees
Energy at 0K	-155.757574
Energy at 298.15K	-155.763219
Nuclear repulsion energy	108.880758

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3072	3040	11.42
2	A₁	3048	3017	12.80
3	A₁	1807	1788	5.20
4	A₁	1435	1420	0.12
5	A₁	1395	1381	0.23
6	A₁	1058	1047	2.04
7	A₁	997	987	3.39
8	A₁	745	737	3.09
9	A₂	3121	3089	0.00
10	A₂	1130	1118	0.00
11	A₂	929	919	0.00
12	A₂	593	587	0.00
13	B₁	3135	3102	12.86
14	B₁	1059	1048	0.56
15	B₁	875	866	33.08
16	B₁	725	718	1.44
17	B₁	287	284	2.35
18	B₂	3154	3121	10.34
19	B₂	3048	3017	14.46
20	B₂	1398	1383	1.15
21	B₂	1111	1099	6.95
22	B₂	1026	1015	1.34
23	B₂	889	880	11.42
24	B₂	346	342	0.20

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.643
C2	0.000	0.000	0.317
H3	0.000	0.933	2.215
H4	0.000	-0.933	2.215
C5	0.000	0.771	-0.935
C6	0.000	-0.771	-0.935
H7	0.918	1.283	-1.242
H8	-0.918	1.283	-1.242
H9	-0.918	-1.283	-1.242
H10	0.918	-1.283	-1.242

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10
C1		1.3256	1.0940	1.0940	2.6906	2.6906	3.2878	3.2878	3.2878	3.2878
C2	1.3256		2.1143	2.1143	1.4704	1.4704	2.2178	2.2178	2.2178	2.2178
H3	1.0940	2.1143		1.8651	3.1540	3.5808	3.5936	3.5936	4.2069	4.2069
H4	1.0940	2.1143	1.8651		3.5808	3.1540	4.2069	4.2069	3.5936	3.5936
C5	2.6906	1.4704	3.1540	3.5808		1.5414	1.0949	1.0949	2.2701	2.2701
C6	2.6906	1.4704	3.5808	3.1540	1.5414		2.2701	2.2701	1.0949	1.0949
H7	3.2878	2.2178	3.5936	4.2069	1.0949	2.2701		1.8358	3.1546	2.5655
H8	3.2878	2.2178	3.5936	4.2069	1.0949	2.2701	1.8358		2.5655	3.1546
H9	3.2878	2.2178	4.2069	3.5936	2.2701	1.0949	3.1546	2.5655		1.8358
H10	3.2878	2.2178	4.2069	3.5936	2.2701	1.0949	2.5655	3.1546	1.8358

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	148.390	C1	C2	C6	148.390
C2	C1	H3	121.522	C2	C1	H4	121.522
C2	C5	C6	58.390	C2	C5	H7	118.932
C2	C5	H8	118.932	C2	C6	C5	58.390
C2	C6	H9	118.932	C2	C6	H10	118.932
H3	C1	H4	116.956	C5	C2	C6	63.220
C5	C6	H9	117.880	C5	C6	H10	117.880
C6	C5	H7	117.880	C6	C5	H8	117.880
H7	C5	H8	113.926	H9	C6	H10	113.926

All results from a given calculation for C₄H₆ (Methylenecyclopropane)

using model chemistry: PBEPBE/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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Number	Element	Mulliken
1	C	-0.473
2	C	0.388
3	H	0.118
4	H	0.118
5	C	-0.345
6	C	-0.345
7	H	0.135
8	H	0.135
9	H	0.135
10	H	0.135

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C4H6 (Methylenecyclopropane)

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

States and conformations

All results from a given calculation for C₄H₆ (Methylenecyclopropane)