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	hartrees
Energy at 0K	-156.122605
Energy at 298.15K	-156.131102
HF Energy	-156.122605
Nuclear repulsion energy	122.979404

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3188	3159	17.71
2	A'	3108	3080	12.65
3	A'	3093	3064	8.45
4	A'	3039	3011	18.57
5	A'	2970	2943	28.90
6	A'	1519	1506	8.97
7	A'	1482	1469	3.80
8	A'	1416	1403	5.73
9	A'	1363	1351	1.27
10	A'	1207	1196	0.47
11	A'	1178	1167	0.03
12	A'	1028	1019	30.26
13	A'	977	968	0.52
14	A'	929	920	6.07
15	A'	779	772	2.37
16	A'	751	744	5.04
17	A'	357	354	0.23
18	A"	3170	3142	0.18
19	A"	3087	3059	16.59
20	A"	3035	3008	25.41
21	A"	1512	1498	2.92
22	A"	1464	1450	5.54
23	A"	1171	1160	1.07
24	A"	1126	1116	1.74
25	A"	1096	1086	7.21
26	A"	1051	1042	3.86
27	A"	832	825	1.80
28	A"	810	802	11.38
29	A"	336	333	1.40
30	A"	220	218	0.02

Atom	x (Å)	y (Å)	z (Å)
C1	0.357	0.424	0.000
C2	-0.906	1.268	0.000
H3	1.299	0.981	0.000
C4	0.357	-0.901	0.768
C5	0.357	-0.901	-0.768
H6	1.276	-1.203	1.276
H7	1.276	-1.203	-1.276
H8	-0.570	-1.182	1.273
H9	-0.570	-1.182	-1.273
H10	-1.801	0.619	0.000
H11	-0.953	1.914	0.896
H12	-0.953	1.914	-0.896

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5196	1.0946	1.5311	1.5311	2.2623	2.2623	2.2492	2.2492	2.1668	2.1776	2.1776
C2	1.5196		2.2237	2.6251	2.6251	3.5351	3.5351	2.7814	2.7814	1.1055	1.1056	1.1056
H3	1.0946	2.2237		2.2405	2.2405	2.5300	2.5300	3.1297	3.1297	3.1209	2.5972	2.5972
C4	1.5311	2.6251	2.2405		1.5359	1.0923	2.2609	1.0930	2.2595	2.7490	3.1080	3.5230
C5	1.5311	2.6251	2.2405	1.5359		2.2609	1.0923	2.2595	1.0930	2.7490	3.5230	3.1080
H6	2.2623	3.5351	2.5300	1.0923	2.2609		2.5513	1.8465	3.1473	3.7966	3.8514	4.4050
H7	2.2623	3.5351	2.5300	2.2609	1.0923	2.5513		3.1473	1.8465	3.7966	4.4050	3.8514
H8	2.2492	2.7814	3.1297	1.0930	2.2595	1.8465	3.1473		2.5461	2.5253	3.1424	3.7996
H9	2.2492	2.7814	3.1297	2.2595	1.0930	3.1473	1.8465	2.5461		2.5253	3.7996	3.1424
H10	2.1668	1.1055	3.1209	2.7490	2.7490	3.7966	3.7966	2.5253	2.5253		1.7886	1.7886
H11	2.1776	1.1056	2.5972	3.1080	3.5230	3.8514	4.4050	3.1424	3.7996	1.7886		1.7918
H12	2.1776	1.1056	2.5972	3.5230	3.1080	4.4050	3.8514	3.7996	3.1424	1.7886	1.7918

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.267	C1	C2	H11	111.115
C1	C2	H12	111.115	C1	C4	H5	59.896
C1	C4	H6	118.204	C1	C4	H8	117.005
C1	H5	C4	59.896	C1	H5	H7	118.204
C1	H5	H9	117.005	C2	C1	C3	115.597
C2	C1	C4	118.741	C2	C1	H5	118.741
C3	C1	C4	116.158	C3	C1	H5	116.158
C4	C1	H5	60.207	C4	H5	H7	117.696
C4	H5	H9	117.525	H5	C4	H6	117.696
H5	C4	H8	117.525	H6	C4	H8	115.336
H7	H5	H9	115.336	H10	C2	H11	107.982
H10	C2	H12	107.982	H11	C2	H12	108.260

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBEultrafine/3-21G

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	-0.266
2	C	-0.585
3	H	0.208
4	C	-0.404
5	C	-0.404
6	H	0.211
7	H	0.211
8	H	0.210
9	H	0.210
10	H	0.197
11	H	0.205
12	H	0.205

	x	y	z	Total
	-0.004	0.103	0.000	0.103
CHELPG
AIM
ESP

	x	y	z
x	5.615	-0.424	0.000
y	-0.424	5.995	0.000
z	0.000	0.000	5.630

<r²>	84.341
(<r²>)^1/2	9.184

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)