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	hartrees
Energy at 0K	-157.066742
Energy at 298.15K	-157.075254
HF Energy	-157.066742
Nuclear repulsion energy	122.458851

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3160	3136	43.03
2	A'	3075	3052	4.88
3	A'	3069	3046	39.15
4	A'	3019	2996	25.69
5	A'	2952	2930	43.81
6	A'	1509	1497	5.45
7	A'	1497	1485	2.44
8	A'	1424	1413	2.24
9	A'	1386	1376	3.35
10	A'	1213	1204	0.12
11	A'	1198	1189	0.07
12	A'	1052	1044	15.98
13	A'	981	973	1.23
14	A'	932	925	5.69
15	A'	790	784	1.98
16	A'	744	738	5.18
17	A'	365	362	0.18
18	A"	3142	3119	0.31
19	A"	3067	3044	29.71
20	A"	3015	2992	42.29
21	A"	1502	1490	1.95
22	A"	1480	1468	2.15
23	A"	1188	1179	0.45
24	A"	1138	1129	1.36
25	A"	1100	1091	5.58
26	A"	1075	1067	1.55
27	A"	832	826	0.01
28	A"	818	812	13.08
29	A"	338	335	0.89
30	A"	217	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.349	0.410	0.000
C2	-0.886	1.308	0.000
H3	1.298	0.957	0.000
C4	0.349	-0.918	0.767
C5	0.349	-0.918	-0.767
H6	1.259	-1.225	1.289
H7	1.259	-1.225	-1.289
H8	-0.571	-1.212	1.281
H9	-0.571	-1.212	-1.281
H10	-1.814	0.708	0.000
H11	-0.910	1.959	0.893
H12	-0.910	1.959	-0.893

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5269	1.0963	1.5334	1.5334	2.2718	2.2718	2.2620	2.2620	2.1831	2.1865	2.1865
C2	1.5269		2.2126	2.6584	2.6584	3.5603	3.5603	2.8441	2.8441	1.1051	1.1053	1.1053
H3	1.0963	2.2126		2.2376	2.2376	2.5345	2.5345	3.1371	3.1371	3.1225	2.5840	2.5840
C4	1.5334	2.6584	2.2376		1.5349	1.0930	2.2698	1.0938	2.2648	2.8121	3.1424	3.5519
C5	1.5334	2.6584	2.2376	1.5349		2.2698	1.0930	2.2648	1.0938	2.8121	3.5519	3.1424
H6	2.2718	3.5603	2.5345	1.0930	2.2698		2.5783	1.8300	3.1552	3.8519	3.8721	4.4270
H7	2.2718	3.5603	2.5345	2.2698	1.0930	2.5783		3.1552	1.8300	3.8519	4.4270	3.8721
H8	2.2620	2.8441	3.1371	1.0938	2.2648	1.8300	3.1552		2.5623	2.6211	3.2122	3.8593
H9	2.2620	2.8441	3.1371	2.2648	1.0938	3.1552	1.8300	2.5623		2.6211	3.8593	3.2122
H10	2.1831	1.1051	3.1225	2.8121	2.8121	3.8519	3.8519	2.6211	2.6211		1.7834	1.7834
H11	2.1865	1.1053	2.5840	3.1424	3.5519	3.8721	4.4270	3.2122	3.8593	1.7834		1.7860
H12	2.1865	1.1053	2.5840	3.5519	3.1424	4.4270	3.8721	3.8593	3.2122	1.7834	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.074	C1	C2	H11	111.326
C1	C2	H12	111.326	C1	C4	H5	59.968
C1	C4	H6	118.801	C1	C4	H8	117.889
C1	H5	C4	59.968	C1	H5	H7	118.801
C1	H5	H9	117.889	C2	C1	C3	114.011
C2	C1	C4	120.610	C2	C1	H5	120.610
C3	C1	C4	115.619	C3	C1	H5	115.619
C4	C1	H5	60.064	C4	H5	H7	118.509
C4	H5	H9	118.011	H5	C4	H6	118.509
H5	C4	H8	118.011	H6	C4	H8	113.624
H7	H5	H9	113.624	H10	C2	H11	107.574
H10	C2	H12	107.574	H11	C2	H12	107.783

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: BLYP/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	-0.080
2	C	-0.364
3	H	0.109
4	C	-0.248
5	C	-0.248
6	H	0.119
7	H	0.119
8	H	0.120
9	H	0.120
10	H	0.114
11	H	0.120
12	H	0.120

	x	y	z	Total
	0.008	0.125	0.000	0.125
CHELPG
AIM
ESP

	x	y	z
x	5.906	-0.408	0.000
y	-0.408	6.364	0.000
z	0.000	0.000	5.952

<r²>	85.575
(<r²>)^1/2	9.251

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: BLYP/6-31G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)