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	hartrees
Energy at 0K	-157.158568
Energy at 298.15K	-157.167148
HF Energy	-157.158568
Nuclear repulsion energy	124.136593

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3241	3101	28.18
2	A'	3160	3024	16.70
3	A'	3154	3018	21.03
4	A'	3120	2985	18.85
5	A'	3046	2914	35.68
6	A'	1540	1474	0.99
7	A'	1525	1459	7.95
8	A'	1449	1386	3.03
9	A'	1412	1350	2.60
10	A'	1253	1199	0.12
11	A'	1224	1171	0.06
12	A'	1072	1025	6.05
13	A'	1015	972	10.77
14	A'	951	910	3.73
15	A'	809	774	5.92
16	A'	781	747	1.42
17	A'	364	348	0.20
18	A"	3227	3087	0.27
19	A"	3150	3013	26.50
20	A"	3118	2983	30.67
21	A"	1518	1452	2.03
22	A"	1490	1425	1.97
23	A"	1208	1156	0.53
24	A"	1152	1102	0.31
25	A"	1120	1071	5.32
26	A"	1078	1031	1.86
27	A"	894	855	6.97
28	A"	825	789	5.28
29	A"	342	327	0.80
30	A"	226	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.401	0.000
C2	-0.878	1.286	0.000
H3	1.291	0.942	0.000
C4	0.345	-0.901	0.753
C5	0.345	-0.901	-0.753
H6	1.253	-1.205	1.269
H7	1.253	-1.205	-1.269
H8	-0.571	-1.193	1.262
H9	-0.571	-1.193	-1.262
H10	-1.796	0.686	0.000
H11	-0.904	1.931	0.887
H12	-0.904	1.931	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5101	1.0895	1.5049	1.5049	2.2395	2.2395	2.2303	2.2303	2.1602	2.1656	2.1656
C2	1.5101		2.1963	2.6174	2.6174	3.5156	3.5156	2.7990	2.7990	1.0968	1.0970	1.0970
H3	1.0895	2.1963		2.2049	2.2049	2.4951	2.4951	3.1017	3.1017	3.0976	2.5659	2.5659
C4	1.5049	2.6174	2.2049		1.5067	1.0870	2.2374	1.0878	2.2328	2.7698	3.0992	3.5039
C5	1.5049	2.6174	2.2049	1.5067		2.2374	1.0870	2.2328	1.0878	2.7698	3.5039	3.0992
H6	2.2395	3.5156	2.4951	1.0870	2.2374		2.5381	1.8236	3.1194	3.8054	3.8261	4.3750
H7	2.2395	3.5156	2.4951	2.2374	1.0870	2.5381		3.1194	1.8236	3.8054	4.3750	3.8261
H8	2.2303	2.7990	3.1017	1.0878	2.2328	1.8236	3.1194		2.5236	2.5736	3.1648	3.8068
H9	2.2303	2.7990	3.1017	2.2328	1.0878	3.1194	1.8236	2.5236		2.5736	3.8068	3.1648
H10	2.1602	1.0968	3.0976	2.7698	2.7698	3.8054	3.8054	2.5736	2.5736		1.7701	1.7701
H11	2.1656	1.0970	2.5659	3.0992	3.5039	3.8261	4.3750	3.1648	3.8068	1.7701		1.7735
H12	2.1656	1.0970	2.5659	3.5039	3.0992	4.3750	3.8261	3.8068	3.1648	1.7701	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.926	C1	C2	H11	111.347
C1	C2	H12	111.347	C1	C4	H5	59.959
C1	C4	H6	118.659	C1	C4	H8	117.794
C1	H5	C4	59.959	C1	H5	H7	118.659
C1	H5	H9	117.794	C2	C1	C3	114.341
C2	C1	C4	120.484	C2	C1	H5	120.484
C3	C1	C4	115.468	C3	C1	H5	115.468
C4	C1	H5	60.083	C4	H5	H7	118.322
C4	H5	H9	117.866	H5	C4	H6	118.322
H5	C4	H8	117.866	H6	C4	H8	113.972
H7	H5	H9	113.972	H10	C2	H11	107.584
H10	C2	H12	107.584	H11	C2	H12	107.873

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3PW91/6-31G*

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	-0.126
2	C	-0.512
3	H	0.166
4	C	-0.359
5	C	-0.359
6	H	0.173
7	H	0.173
8	H	0.172
9	H	0.172
10	H	0.161
11	H	0.169
12	H	0.169

	x	y	z	Total
	0.024	0.102	0.000	0.105
CHELPG
AIM
ESP

	x	y	z
x	5.835	-0.399	0.000
y	-0.399	6.277	0.000
z	0.000	0.000	5.876

<r²>	83.370
(<r²>)^1/2	9.131

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)