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	hartrees
Energy at 0K	-157.042742
Energy at 298.15K	-157.051341
HF Energy	-157.042742
Nuclear repulsion energy	124.480473

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3236	3102	34.23
2	A'	3158	3027	22.17
3	A'	3146	3016	16.89
4	A'	3113	2984	22.53
5	A'	3042	2916	38.13
6	A'	1532	1469	1.52
7	A'	1514	1451	12.13
8	A'	1442	1382	4.54
9	A'	1403	1345	1.50
10	A'	1253	1201	0.04
11	A'	1223	1172	0.02
12	A'	1062	1018	4.05
13	A'	1014	972	16.74
14	A'	949	910	3.14
15	A'	811	778	7.61
16	A'	783	750	1.43
17	A'	364	349	0.21
18	A"	3221	3087	0.32
19	A"	3140	3010	29.89
20	A"	3112	2983	34.31
21	A"	1507	1444	3.13
22	A"	1475	1414	4.92
23	A"	1206	1156	0.82
24	A"	1145	1098	0.13
25	A"	1116	1070	5.39
26	A"	1066	1022	1.96
27	A"	896	859	8.64
28	A"	824	790	5.64
29	A"	344	330	0.83
30	A"	224	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.402	0.000
C2	-0.877	1.278	0.000
H3	1.290	0.941	0.000
C4	0.346	-0.897	0.752
C5	0.346	-0.897	-0.752
H6	1.251	-1.201	1.266
H7	1.251	-1.201	-1.266
H8	-0.570	-1.186	1.259
H9	-0.570	-1.186	-1.259
H10	-1.792	0.676	0.000
H11	-0.909	1.922	0.884
H12	-0.909	1.922	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5040	1.0876	1.5014	1.5014	2.2347	2.2347	2.2239	2.2239	2.1548	2.1604	2.1604
C2	1.5040		2.1938	2.6061	2.6061	3.5041	3.5041	2.7836	2.7836	1.0949	1.0948	1.0948
H3	1.0876	2.1938		2.1993	2.1993	2.4885	2.4885	3.0936	3.0936	3.0936	2.5659	2.5659
C4	1.5014	2.6061	2.1993		1.5037	1.0848	2.2323	1.0858	2.2280	2.7582	3.0890	3.4931
C5	1.5014	2.6061	2.1993	1.5037		2.2323	1.0848	2.2280	1.0858	2.7582	3.4931	3.0890
H6	2.2347	3.5041	2.4885	1.0848	2.2323		2.5314	1.8216	3.1129	3.7928	3.8171	4.3644
H7	2.2347	3.5041	2.4885	2.2323	1.0848	2.5314		3.1129	1.8216	3.7928	4.3644	3.8171
H8	2.2239	2.7836	3.0936	1.0858	2.2280	1.8216	3.1129		2.5171	2.5577	3.1490	3.7906
H9	2.2239	2.7836	3.0936	2.2280	1.0858	3.1129	1.8216	2.5171		2.5577	3.7906	3.1490
H10	2.1548	1.0949	3.0936	2.7582	2.7582	3.7928	3.7928	2.5577	2.5577		1.7649	1.7649
H11	2.1604	1.0948	2.5659	3.0890	3.4931	3.8171	4.3644	3.1490	3.7906	1.7649		1.7688
H12	2.1604	1.0948	2.5659	3.4931	3.0890	4.3644	3.8171	3.7906	3.1490	1.7649	1.7688

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.040	C1	C2	H11	111.496
C1	C2	H12	111.496	C1	C4	H5	59.950
C1	C4	H6	118.674	C1	C4	H8	117.637
C1	H5	C4	59.950	C1	H5	H7	118.674
C1	H5	H9	117.637	C2	C1	C3	114.716
C2	C1	C4	120.256	C2	C1	H5	120.256
C3	C1	C4	115.383	C3	C1	H5	115.383
C4	C1	H5	60.101	C4	H5	H7	118.273
C4	H5	H9	117.817	H5	C4	H6	118.273
H5	C4	H8	117.817	H6	C4	H8	114.122
H7	H5	H9	114.122	H10	C2	H11	107.417
H10	C2	H12	107.417	H11	C2	H12	107.770

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBE1PBE/6-311G*

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	-0.237
2	C	-0.658
3	H	0.219
4	C	-0.452
5	C	-0.452
6	H	0.231
7	H	0.231
8	H	0.227
9	H	0.227
10	H	0.212
11	H	0.227
12	H	0.227

	x	y	z	Total
	0.041	0.110	0.000	0.117
CHELPG
AIM
ESP

	x	y	z
x	6.177	-0.458	0.000
y	-0.458	6.793	0.000
z	0.000	0.000	6.300

<r²>	83.270
(<r²>)^1/2	9.125

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBE1PBE/6-311G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)