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	hartrees
Energy at 0K	-157.014863
Energy at 298.15K	-157.023463
HF Energy	-157.014863
Nuclear repulsion energy	124.359234

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3259	3097	24.09
2	A'	3179	3021	16.88
3	A'	3171	3014	16.00
4	A'	3136	2980	18.35
5	A'	3061	2909	32.83
6	A'	1547	1470	1.20
7	A'	1527	1451	8.52
8	A'	1455	1383	3.33
9	A'	1415	1344	2.15
10	A'	1260	1198	0.13
11	A'	1229	1168	0.08
12	A'	1080	1026	4.86
13	A'	1023	973	13.10
14	A'	954	907	3.44
15	A'	817	776	6.92
16	A'	785	746	0.81
17	A'	365	347	0.21
18	A"	3245	3084	0.30
19	A"	3166	3009	23.21
20	A"	3136	2981	27.77
21	A"	1520	1444	2.12
22	A"	1491	1417	2.44
23	A"	1212	1152	0.57
24	A"	1156	1098	0.37
25	A"	1124	1068	5.44
26	A"	1082	1028	1.89
27	A"	905	860	7.09
28	A"	826	785	5.28
29	A"	344	327	0.82
30	A"	228	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.402	0.000
C2	-0.879	1.279	0.000
H3	1.291	0.944	0.000
C4	0.346	-0.898	0.752
C5	0.346	-0.898	-0.752
H6	1.253	-1.202	1.268
H7	1.253	-1.202	-1.268
H8	-0.571	-1.187	1.260
H9	-0.571	-1.187	-1.260
H10	-1.792	0.673	0.000
H11	-0.910	1.924	0.886
H12	-0.910	1.924	-0.886

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5065	1.0891	1.5022	1.5022	2.2369	2.2369	2.2260	2.2260	2.1555	2.1630	2.1630
C2	1.5065		2.1957	2.6090	2.6090	3.5084	3.5084	2.7867	2.7867	1.0966	1.0965	1.0965
H3	1.0891	2.1957		2.2025	2.2025	2.4927	2.4927	3.0977	3.0977	3.0953	2.5673	2.5673
C4	1.5022	2.6090	2.2025		1.5038	1.0865	2.2345	1.0874	2.2295	2.7579	3.0919	3.4966
C5	1.5022	2.6090	2.2025	1.5038		2.2345	1.0865	2.2295	1.0874	2.7579	3.4966	3.0919
H6	2.2369	3.5084	2.4927	1.0865	2.2345		2.5351	1.8239	3.1165	3.7941	3.8205	4.3693
H7	2.2369	3.5084	2.4927	2.2345	1.0865	2.5351		3.1165	1.8239	3.7941	4.3693	3.8205
H8	2.2260	2.7867	3.0977	1.0874	2.2295	1.8239	3.1165		2.5191	2.5570	3.1520	3.7949
H9	2.2260	2.7867	3.0977	2.2295	1.0874	3.1165	1.8239	2.5191		2.5570	3.7949	3.1520
H10	2.1555	1.0966	3.0953	2.7579	2.7579	3.7941	3.7941	2.5570	2.5570		1.7693	1.7693
H11	2.1630	1.0965	2.5673	3.0919	3.4966	3.8205	4.3693	3.1520	3.7949	1.7693		1.7729
H12	2.1630	1.0965	2.5673	3.4966	3.0919	4.3693	3.8205	3.7949	3.1520	1.7693	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.816	C1	C2	H11	111.425
C1	C2	H12	111.425	C1	C4	H5	59.965
C1	C4	H6	118.678	C1	C4	H8	117.645
C1	H5	C4	59.965	C1	H5	H7	118.678
C1	H5	H9	117.645	C2	C1	C3	114.591
C2	C1	C4	120.261	C2	C1	H5	120.261
C3	C1	C4	115.491	C3	C1	H5	115.491
C4	C1	H5	60.070	C4	H5	H7	118.334
C4	H5	H9	117.828	H5	C4	H6	118.334
H5	C4	H8	117.828	H6	C4	H8	114.065
H7	H5	H9	114.065	H10	C2	H11	107.556
H10	C2	H12	107.556	H11	C2	H12	107.880

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBE1PBE/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	-0.139
2	C	-0.523
3	H	0.173
4	C	-0.368
5	C	-0.368
6	H	0.179
7	H	0.179
8	H	0.177
9	H	0.177
10	H	0.165
11	H	0.174
12	H	0.174

	x	y	z	Total
	0.026	0.103	0.000	0.106
CHELPG
AIM
ESP

	x	y	z
x	5.807	-0.398	0.000
y	-0.398	6.239	0.000
z	0.000	0.000	5.846

<r²>	83.092
(<r²>)^1/2	9.115

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)