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	hartrees
Energy at 0K	-155.942113
Energy at 298.15K	-155.947859
Nuclear repulsion energy	109.241034

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3159	3028	11.63
2	A₁	3138	3007	12.17
3	A₁	1866	1788	10.20
4	A₁	1475	1414	0.27
5	A₁	1431	1372	1.26
6	A₁	1088	1043	2.91
7	A₁	1024	982	3.58
8	A₁	761	729	5.69
9	A₂	3219	3085	0.00
10	A₂	1159	1111	0.00
11	A₂	946	907	0.00
12	A₂	608	582	0.00
13	B₁	3231	3096	11.80
14	B₁	1084	1039	2.19
15	B₁	927	889	45.68
16	B₁	749	718	2.42
17	B₁	284	272	4.96
18	B₂	3253	3118	9.81
19	B₂	3136	3005	14.11
20	B₂	1435	1375	3.53
21	B₂	1144	1096	7.00
22	B₂	1055	1011	0.87
23	B₂	912	874	14.19
24	B₂	352	338	0.30

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.000	1.639
C2	0.000	0.000	0.315
H3	0.000	0.932	2.204
H4	0.000	-0.932	2.204
C5	0.000	0.768	-0.933
C6	0.000	-0.768	-0.933
H7	0.917	1.275	-1.236
H8	-0.917	1.275	-1.236
H9	-0.917	-1.275	-1.236
H10	0.917	-1.275	-1.236

	C1	C2	H3	H4	C5	C6	H7	H8	H9	H10
C1		1.3233	1.0900	1.0900	2.6837	2.6837	3.2755	3.2755	3.2755	3.2755
C2	1.3233		2.1061	2.1061	1.4655	1.4655	2.2073	2.2073	2.2073	2.2073
H3	1.0900	2.1061		1.8639	3.1410	3.5679	3.5765	3.5765	4.1885	4.1885
H4	1.0900	2.1061	1.8639		3.5679	3.1410	4.1885	4.1885	3.5765	3.5765
C5	2.6837	1.4655	3.1410	3.5679		1.5365	1.0904	1.0904	2.2598	2.2598
C6	2.6837	1.4655	3.5679	3.1410	1.5365		2.2598	2.2598	1.0904	1.0904
H7	3.2755	2.2073	3.5765	4.1885	1.0904	2.2598		1.8334	3.1404	2.5497
H8	3.2755	2.2073	3.5765	4.1885	1.0904	2.2598	1.8334		2.5497	3.1404
H9	3.2755	2.2073	4.1885	3.5765	2.2598	1.0904	3.1404	2.5497		1.8334
H10	3.2755	2.2073	4.1885	3.5765	2.2598	1.0904	2.5497	3.1404	1.8334

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C5	148.385	C1	C2	C6	148.385
C2	C1	H3	121.243	C2	C1	H4	121.243
C2	C5	C6	58.385	C2	C5	H7	118.712
C2	C5	H8	118.712	C2	C6	C5	58.385
C2	C6	H9	118.712	C2	C6	H10	118.712
H3	C1	H4	117.513	C5	C2	C6	63.230
C5	C6	H9	117.684	C5	C6	H10	117.684
C6	C5	H7	117.684	C6	C5	H8	117.684
H7	C5	H8	114.430	H9	C6	H10	114.430

All results from a given calculation for C₄H₆ (Methylenecyclopropane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.335
2	C	0.273
3	H	-0.371
4	H	-0.371
5	C	0.758
6	C	0.758
7	H	-0.345
8	H	-0.345
9	H	-0.345
10	H	-0.345

<r²>	77.187
(<r²>)^1/2	8.786

All results from a given calculation for C4H6 (Methylenecyclopropane)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₆ (Methylenecyclopropane)