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	hartrees
Energy at 0K	-155.743850
Energy at 298.15K	-155.749469
HF Energy	-155.743850
Nuclear repulsion energy	108.612629

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	3030	14.51
2	A₁	3055	3004	14.24
3	A₁	1809	1779	4.35
4	A₁	1461	1437	0.01
5	A₁	1422	1398	0.13
6	A₁	1063	1046	2.09
7	A₁	1008	991	5.37
8	A₁	744	732	3.85
9	A₂	3122	3071	0.00
10	A₂	1141	1122	0.00
11	A₂	937	922	0.00
12	A₂	598	588	0.00
13	B₁	3135	3083	18.67
14	B₁	1070	1052	0.22
15	B₁	867	853	38.90
16	B₁	737	725	1.53
17	B₁	277	272	2.59
18	B₂	3160	3108	14.54
19	B₂	3055	3004	16.92
20	B₂	1427	1403	0.91
21	B₂	1120	1102	7.84
22	B₂	1034	1017	3.21
23	B₂	891	877	11.41
24	B₂	340	335	0.33

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.649
C2	0.000	0.000	0.318
H3	0.000	0.934	2.221
H4	0.000	-0.934	2.221
C5	0.000	0.771	-0.938
C6	0.000	-0.771	-0.938
H7	0.919	1.285	-1.247
H8	-0.919	1.285	-1.247
H9	-0.919	-1.285	-1.247
H10	0.919	-1.285	-1.247

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10
C1		1.3309	1.0959	1.0959	2.6992	2.6992	3.2988	3.2988	3.2988	3.2988
C2	1.3309		2.1204	2.1204	1.4737	1.4737	2.2239	2.2239	2.2239	2.2239
H3	1.0959	2.1204		1.8688	3.1635	3.5903	3.6052	3.6052	4.2192	4.2192
H4	1.0959	2.1204	1.8688		3.5903	3.1635	4.2192	4.2192	3.6052	3.6052
C5	2.6992	1.4737	3.1635	3.5903		1.5425	1.0974	1.0974	2.2737	2.2737
C6	2.6992	1.4737	3.5903	3.1635	1.5425		2.2737	2.2737	1.0974	1.0974
H7	3.2988	2.2239	3.6052	4.2192	1.0974	2.2737		1.8377	3.1602	2.5710
H8	3.2988	2.2239	3.6052	4.2192	1.0974	2.2737	1.8377		2.5710	3.1602
H9	3.2988	2.2239	4.2192	3.6052	2.2737	1.0974	3.1602	2.5710		1.8377
H10	3.2988	2.2239	4.2192	3.6052	2.2737	1.0974	2.5710	3.1602	1.8377

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	148.445	C1	C2	C6	148.445
C2	C1	H3	121.501	C2	C1	H4	121.501
C2	C5	C6	58.445	C2	C5	H7	119.027
C2	C5	H8	119.027	C2	C6	C5	58.445
C2	C6	H9	119.027	C2	C6	H10	119.027
H3	C1	H4	116.998	C5	C2	C6	63.110
C5	C6	H9	117.944	C5	C6	H10	117.944
C6	C5	H7	117.944	C6	C5	H8	117.944
H7	C5	H8	113.714	H9	C6	H10	113.714

All results from a given calculation for C₄H₆ (Methylenecyclopropane)

using model chemistry: PBEPBEultrafine/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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Number	Element	Mulliken
1	C	-0.463
2	C	0.220
3	H	0.150
4	H	0.150
5	C	-0.380
6	C	-0.380
7	H	0.176
8	H	0.176
9	H	0.176
10	H	0.176

	x	y	z
x	4.044	0.000	0.000
y	0.000	5.933	0.004
z	0.000	0.004	8.400

<r²>	77.624
(<r²>)^1/2	8.810

All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₆ (Methylenecyclopropane)