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	hartrees
Energy at 0K	-155.939509
Energy at 298.15K	-155.945299
Nuclear repulsion energy	109.695095

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3164	3020	9.98
2	A₁	3142	3000	11.44
3	A₁	1878	1793	5.53
4	A₁	1489	1422	0.24
5	A₁	1447	1381	0.43
6	A₁	1095	1046	2.10
7	A₁	1045	998	3.50
8	A₁	771	736	4.38
9	A₂	3218	3073	0.00
10	A₂	1175	1122	0.00
11	A₂	963	919	0.00
12	A₂	617	589	0.00
13	B₁	3231	3085	11.71
14	B₁	1102	1052	0.58
15	B₁	929	887	36.69
16	B₁	754	720	1.54
17	B₁	304	290	2.83
18	B₂	3249	3102	9.04
19	B₂	3140	2998	13.44
20	B₂	1450	1384	1.43
21	B₂	1153	1101	8.03
22	B₂	1078	1029	1.46
23	B₂	920	879	12.23
24	B₂	359	342	0.21

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.631
C2	0.000	0.000	0.316
H3	0.000	0.926	2.197
H4	0.000	-0.926	2.197
C5	0.000	0.765	-0.929
C6	0.000	-0.765	-0.929
H7	0.911	1.272	-1.232
H8	-0.911	1.272	-1.232
H9	-0.911	-1.272	-1.232
H10	0.911	-1.272	-1.232

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10
C1		1.3146	1.0848	1.0848	2.6718	2.6718	3.2622	3.2622	3.2622	3.2622
C2	1.3146		2.0959	2.0959	1.4615	1.4615	2.2008	2.2008	2.2008	2.2008
H3	1.0848	2.0959		1.8511	3.1299	3.5537	3.5643	3.5643	4.1728	4.1728
H4	1.0848	2.0959	1.8511		3.5537	3.1299	4.1728	4.1728	3.5643	3.5643
C5	2.6718	1.4615	3.1299	3.5537		1.5301	1.0856	1.0856	2.2516	2.2516
C6	2.6718	1.4615	3.5537	3.1299	1.5301		2.2516	2.2516	1.0856	1.0856
H7	3.2622	2.2008	3.5643	4.1728	1.0856	2.2516		1.8225	3.1288	2.5431
H8	3.2622	2.2008	3.5643	4.1728	1.0856	2.2516	1.8225		2.5431	3.1288
H9	3.2622	2.2008	4.1728	3.5643	2.2516	1.0856	3.1288	2.5431		1.8225
H10	3.2622	2.2008	4.1728	3.5643	2.2516	1.0856	2.5431	3.1288	1.8225

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	148.435	C1	C2	C6	148.435
C2	C1	H3	121.440	C2	C1	H4	121.440
C2	C5	C6	58.435	C2	C5	H7	118.804
C2	C5	H8	118.804	C2	C6	C5	58.435
C2	C6	H9	118.804	C2	C6	H10	118.804
H3	C1	H4	117.120	C5	C2	C6	63.130
C5	C6	H9	117.811	C5	C6	H10	117.811
C6	C5	H7	117.811	C6	C5	H8	117.811
H7	C5	H8	114.152	H9	C6	H10	114.152

All results from a given calculation for C₄H₆ (Methylenecyclopropane)

using model chemistry: mPW1PW91/6-31G(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	-0.499
2	C	0.351
3	H	0.140
4	H	0.140
5	C	-0.373
6	C	-0.373
7	H	0.154
8	H	0.154
9	H	0.154
10	H	0.154

<r²>	76.258
(<r²>)^1/2	8.733

All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₆ (Methylenecyclopropane)