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	hartrees
Energy at 0K	-155.887923
Energy at 298.15K
HF Energy	-155.887923
Nuclear repulsion energy	108.185617

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3297	3154	0.44
2	A'	3139	3003	17.36
3	A'	3047	2915	18.18
4	A'	3044	2912	90.17
5	A'	1889	1807	11.09
6	A'	1553	1485	9.21
7	A'	1506	1440	9.42
8	A'	1426	1365	0.19
9	A'	1220	1167	1.14
10	A'	1108	1060	16.11
11	A'	1083	1036	26.42
12	A'	996	952	5.90
13	A'	953	912	13.71
14	A'	697	667	0.49
15	A'	323	309	1.87
16	A"	3109	2974	7.10
17	A"	3102	2967	72.53
18	A"	1501	1436	8.24
19	A"	1137	1088	0.44
20	A"	1061	1015	1.27
21	A"	997	954	3.04
22	A"	729	697	28.82
23	A"	301	288	10.89
24	A"	158	151	0.50

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.180	0.000
C2	-0.036	-1.327	0.000
C3	1.155	-0.411	0.000
C4	-0.846	1.388	0.000
H5	-0.314	-1.866	0.913
H6	-0.314	-1.866	-0.913
H7	2.234	-0.358	0.000
H8	-0.245	2.304	0.000
H9	-1.500	1.401	-0.881
H10	-1.500	1.401	0.881

	C1	C2	C3	C4	H5	H6	H7	H8	H9	H10
C1		1.5071	1.2974	1.4748	2.2625	2.2625	2.2981	2.1376	2.1254	2.1254
C2	1.5071		1.5026	2.8331	1.0966	1.0966	2.4684	3.6362	3.2185	3.2185
C3	1.2974	1.5026		2.6906	2.2607	2.2607	1.0805	3.0540	3.3330	3.3330
C4	1.4748	2.8331	2.6906		3.4215	3.4215	3.5405	1.0950	1.0976	1.0976
H5	2.2625	1.0966	2.2607	3.4215		1.8268	3.0989	4.2689	3.9111	3.4755
H6	2.2625	1.0966	2.2607	3.4215	1.8268		3.0989	4.2689	3.4755	3.9111
H7	2.2981	2.4684	1.0805	3.5405	3.0989	3.0989		3.6371	4.2210	4.2210
H8	2.1376	3.6362	3.0540	1.0950	4.2689	4.2689	3.6371		1.7799	1.7799
H9	2.1254	3.2185	3.3330	1.0976	3.9111	3.4755	4.2210	1.7799		1.7614
H10	2.1254	3.2185	3.3330	1.0976	3.4755	3.9111	4.2210	1.7799	1.7614

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	C2	C3	51.070	H1	C2	C6	119.849
C2	C3	C6	24.825	C2	C3	C10	72.523
C2	C6	C3	35.121	C2	C6	H4	49.405
C2	C6	H5	33.595	C3	C2	C6	120.054
C3	C6	H4	51.747	C3	C6	H5	66.169
C3	C10	H7	9.413	C3	C10	H8	65.339
C3	C10	H9	74.679	H4	C6	H5	74.516
C6	C3	C10	86.489	H7	C10	H8	58.922
H7	C10	H9	77.957	H8	C10	H9	60.343

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)

using model chemistry: B3PW91/6-31G*

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	0.167
2	C	-0.386
3	C	-0.205
4	C	-0.611
5	H	0.147
6	H	0.147
7	H	0.163
8	H	0.190
9	H	0.193
10	H	0.193

	x	y	z	Total
	-0.148	0.899	0.000	0.911
CHELPG
AIM
ESP	0.896	0.280	0.001	0.938

	x	y	z
x	6.500	-0.514	0.000
y	-0.514	6.842	0.000
z	0.000	0.000	4.201

<r²>	80.086
(<r²>)^1/2	8.949

All results from a given calculation for C4H6 (1-Methylcyclopropene)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₆ (1-Methylcyclopropene)