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	hartrees
Energy at 0K	-155.962639
Energy at 298.15K	-155.968381
Nuclear repulsion energy	109.111866

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3017	14.64
2	A₁	3121	2990	15.36
3	A₁	1852	1774	3.55
4	A₁	1513	1449	0.11
5	A₁	1471	1410	0.02
6	A₁	1078	1032	1.76
7	A₁	1053	1008	3.76
8	A₁	750	719	4.79
9	A₂	3187	3053	0.00
10	A₂	1180	1130	0.00
11	A₂	970	929	0.00
12	A₂	622	596	0.00
13	B₁	3200	3065	23.22
14	B₁	1109	1062	0.38
15	B₁	915	877	37.08
16	B₁	762	730	1.18
17	B₁	294	282	2.45
18	B₂	3225	3090	16.07
19	B₂	3120	2989	18.78
20	B₂	1478	1416	0.46
21	B₂	1154	1106	7.40
22	B₂	1083	1037	2.17
23	B₂	909	871	12.55
24	B₂	352	337	0.19

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.641
C2	0.000	0.000	0.318
H3	0.000	0.927	2.210
H4	0.000	-0.927	2.210
C5	0.000	0.770	-0.934
C6	0.000	-0.770	-0.934
H7	0.913	1.280	-1.241
H8	-0.913	1.280	-1.241
H9	-0.913	-1.280	-1.241
H10	0.913	-1.280	-1.241

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10
C1		1.3223	1.0878	1.0878	2.6873	2.6873	3.2819	3.2819	3.2819	3.2819
C2	1.3223		2.1064	2.1064	1.4700	1.4700	2.2136	2.2136	2.2136	2.2136
H3	1.0878	2.1064		1.8540	3.1478	3.5725	3.5863	3.5863	4.1960	4.1960
H4	1.0878	2.1064	1.8540		3.5725	3.1478	4.1960	4.1960	3.5863	3.5863
C5	2.6873	1.4700	3.1478	3.5725		1.5395	1.0893	1.0893	2.2642	2.2642
C6	2.6873	1.4700	3.5725	3.1478	1.5395		2.2642	2.2642	1.0893	1.0893
H7	3.2819	2.2136	3.5863	4.1960	1.0893	2.2642		1.8250	3.1433	2.5592
H8	3.2819	2.2136	3.5863	4.1960	1.0893	2.2642	1.8250		2.5592	3.1433
H9	3.2819	2.2136	4.1960	3.5863	2.2642	1.0893	3.1433	2.5592		1.8250
H10	3.2819	2.2136	4.1960	3.5863	2.2642	1.0893	2.5592	3.1433	1.8250

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	148.424	C1	C2	C6	148.424
C2	C1	H3	121.549	C2	C1	H4	121.549
C2	C5	C6	58.424	C2	C5	H7	118.996
C2	C5	H8	118.996	C2	C6	C5	58.424
C2	C6	H9	118.996	C2	C6	H10	118.996
H3	C1	H4	116.902	C5	C2	C6	63.151
C5	C6	H9	117.910	C5	C6	H10	117.910
C6	C5	H7	117.910	C6	C5	H8	117.910
H7	C5	H8	113.799	H9	C6	H10	113.799

All results from a given calculation for C₄H₆ (Methylenecyclopropane)

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	-0.436
2	C	0.221
3	H	0.140
4	H	0.140
5	C	-0.358
6	C	-0.358
7	H	0.163
8	H	0.163
9	H	0.163
10	H	0.163

<r²>	77.099
(<r²>)^1/2	8.781

All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: B3LYPultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₆ (Methylenecyclopropane)