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	hartrees
Energy at 0K	-157.054850
Energy at 298.15K	-157.063455
HF Energy	-157.054850
Nuclear repulsion energy	124.513281

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3237	3105	25.09
2	A'	3158	3029	18.44
3	A'	3146	3018	12.95
4	A'	3112	2985	20.34
5	A'	3039	2915	33.88
6	A'	1519	1458	1.86
7	A'	1496	1435	10.95
8	A'	1429	1371	4.15
9	A'	1390	1334	1.47
10	A'	1247	1196	0.04
11	A'	1215	1165	0.01
12	A'	1059	1016	4.82
13	A'	1013	972	15.77
14	A'	943	905	3.05
15	A'	809	776	7.80
16	A'	778	747	0.99
17	A'	363	349	0.21
18	A"	3222	3091	0.26
19	A"	3140	3012	23.78
20	A"	3110	2984	29.35
21	A"	1487	1427	2.60
22	A"	1461	1401	4.97
23	A"	1195	1147	0.77
24	A"	1140	1094	0.14
25	A"	1109	1064	5.69
26	A"	1067	1024	1.83
27	A"	895	859	8.44
28	A"	819	786	5.29
29	A"	345	331	0.78
30	A"	226	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.403	0.000
C2	-0.879	1.276	0.000
H3	1.290	0.942	0.000
C4	0.346	-0.896	0.752
C5	0.346	-0.896	-0.752
H6	1.252	-1.200	1.265
H7	1.252	-1.200	-1.265
H8	-0.571	-1.183	1.257
H9	-0.571	-1.183	-1.257
H10	-1.789	0.669	0.000
H11	-0.911	1.920	0.885
H12	-0.911	1.920	-0.885

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5045	1.0870	1.5012	1.5012	2.2338	2.2338	2.2216	2.2216	2.1521	2.1599	2.1599
C2	1.5045		2.1945	2.6052	2.6052	3.5033	3.5033	2.7791	2.7791	1.0948	1.0948	1.0948
H3	1.0870	2.1945		2.1989	2.1989	2.4878	2.4878	3.0915	3.0915	3.0916	2.5660	2.5660
C4	1.5012	2.6052	2.1989		1.5040	1.0842	2.2315	1.0853	2.2267	2.7524	3.0870	3.4917
C5	1.5012	2.6052	2.1989	1.5040		2.2315	1.0842	2.2267	1.0853	2.7524	3.4917	3.0870
H6	2.2338	3.5033	2.4878	1.0842	2.2315		2.5292	1.8228	3.1112	3.7871	3.8155	4.3629
H7	2.2338	3.5033	2.4878	2.2315	1.0842	2.5292		3.1112	1.8228	3.7871	4.3629	3.8155
H8	2.2216	2.7791	3.0915	1.0853	2.2267	1.8228	3.1112		2.5133	2.5482	3.1438	3.7858
H9	2.2216	2.7791	3.0915	2.2267	1.0853	3.1112	1.8228	2.5133		2.5482	3.7858	3.1438
H10	2.1521	1.0948	3.0916	2.7524	2.7524	3.7871	3.7871	2.5482	2.5482		1.7668	1.7668
H11	2.1599	1.0948	2.5660	3.0870	3.4917	3.8155	4.3629	3.1438	3.7858	1.7668		1.7702
H12	2.1599	1.0948	2.5660	3.4917	3.0870	4.3629	3.8155	3.7858	3.1438	1.7668	1.7702

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.785	C1	C2	H11	111.415
C1	C2	H12	111.415	C1	C4	H5	59.936
C1	C4	H6	118.653	C1	C4	H8	117.490
C1	H5	C4	59.936	C1	H5	H7	118.653
C1	H5	H9	117.490	C2	C1	C3	114.781
C2	C1	C4	120.168	C2	C1	H5	120.168
C3	C1	C4	115.410	C3	C1	H5	115.410
C4	C1	H5	60.128	C4	H5	H7	118.213
C4	H5	H9	117.710	H5	C4	H6	118.213
H5	C4	H8	117.710	H6	C4	H8	114.329
H7	H5	H9	114.329	H10	C2	H11	107.581
H10	C2	H12	107.581	H11	C2	H12	107.884

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	-0.241
2	C	-0.290
3	H	0.135
4	C	-0.253
5	C	-0.253
6	H	0.137
7	H	0.137
8	H	0.135
9	H	0.135
10	H	0.108
11	H	0.125
12	H	0.125

	x	y	z
x	6.275	-0.473	0.000
y	-0.473	6.896	0.000
z	0.000	0.000	6.384

<r²>	83.161
(<r²>)^1/2	9.119

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)