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	hartrees
Energy at 0K	-155.962637
Energy at 298.15K	-155.968378
Nuclear repulsion energy	109.112382

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3149	3024	14.62
2	A₁	3122	2998	15.42
3	A₁	1852	1779	3.54
4	A₁	1513	1453	0.11
5	A₁	1472	1413	0.02
6	A₁	1077	1035	1.77
7	A₁	1053	1011	3.76
8	A₁	750	720	4.79
9	A₂	3188	3062	0.00
10	A₂	1180	1133	0.00
11	A₂	970	931	0.00
12	A₂	622	597	0.00
13	B₁	3201	3074	23.25
14	B₁	1109	1065	0.38
15	B₁	915	879	37.09
16	B₁	762	732	1.18
17	B₁	293	282	2.45
18	B₂	3225	3097	16.09
19	B₂	3121	2997	18.80
20	B₂	1479	1420	0.46
21	B₂	1155	1109	7.38
22	B₂	1083	1040	2.17
23	B₂	910	873	12.56
24	B₂	353	339	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	2.6872	2.6872	3.2818	3.2818	3.2818	3.2818
C2	1.3223		2.1064	2.1064	1.4700	1.4700	2.2136	2.2136	2.2136	2.2136
H3	1.0878	2.1064		1.8541	3.1478	3.5725	3.5862	3.5862	4.1960	4.1960
H4	1.0878	2.1064	1.8541		3.5725	3.1478	4.1960	4.1960	3.5862	3.5862
C5	2.6872	1.4700	3.1478	3.5725		1.5395	1.0893	1.0893	2.2641	2.2641
C6	2.6872	1.4700	3.5725	3.1478	1.5395		2.2641	2.2641	1.0893	1.0893
H7	3.2818	2.2136	3.5862	4.1960	1.0893	2.2641		1.8250	3.1433	2.5592
H8	3.2818	2.2136	3.5862	4.1960	1.0893	2.2641	1.8250		2.5592	3.1433
H9	3.2818	2.2136	4.1960	3.5862	2.2641	1.0893	3.1433	2.5592		1.8250
H10	3.2818	2.2136	4.1960	3.5862	2.2641	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: B3LYP/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	CHELPG	ESP
1	C	-0.436	-0.473	-0.512
2	C	0.221	0.216	0.244
3	H	0.140	0.156	0.174
4	H	0.140	0.156	0.174
5	C	-0.358	-0.229	-0.318
6	C	-0.358	-0.229	-0.318
7	H	0.163	0.101	0.140
8	H	0.163	0.101	0.138
9	H	0.163	0.101	0.138
10	H	0.163	0.101	0.140

	x	y	z	Total
	0.000	0.000	-0.411	0.411
CHELPG	0.000	0.000	-0.414	0.414
AIM
ESP	0.023	0.000	-0.429	0.429

<r²>	77.098
(<r²>)^1/2	8.781

All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: B3LYP/6-31G*

States and conformations

All results from a given calculation for C₄H₆ (Methylenecyclopropane)