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	hartrees
Energy at 0K	-157.223733
Energy at 298.15K	-157.232313
HF Energy	-157.223733
Nuclear repulsion energy	123.928514

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3098	30.29
2	A'	3143	3020	18.82
3	A'	3137	3014	19.60
4	A'	3101	2979	20.38
5	A'	3032	2913	35.09
6	A'	1529	1469	0.91
7	A'	1514	1455	6.02
8	A'	1439	1383	2.06
9	A'	1404	1349	3.83
10	A'	1240	1192	0.13
11	A'	1216	1168	0.04
12	A'	1064	1023	6.41
13	A'	1003	964	6.21
14	A'	947	910	3.60
15	A'	799	768	4.01
16	A'	771	741	2.41
17	A'	365	351	0.19
18	A"	3210	3084	0.28
19	A"	3133	3010	26.46
20	A"	3098	2976	33.09
21	A"	1507	1448	1.41
22	A"	1484	1426	1.16
23	A"	1204	1156	0.39
24	A"	1149	1104	0.29
25	A"	1114	1070	4.44
26	A"	1077	1035	1.13
27	A"	875	841	6.67
28	A"	822	790	4.69
29	A"	343	329	0.64
30	A"	228	219	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.402	0.000
C2	-0.880	1.290	0.000
H3	1.291	0.944	0.000
C4	0.346	-0.904	0.756
C5	0.346	-0.904	-0.756
H6	1.252	-1.208	1.271
H7	1.252	-1.208	-1.271
H8	-0.569	-1.196	1.264
H9	-0.569	-1.196	-1.264
H10	-1.797	0.690	0.000
H11	-0.906	1.935	0.886
H12	-0.906	1.935	-0.886

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5140	1.0888	1.5087	1.5087	2.2426	2.2426	2.2333	2.2333	2.1629	2.1687	2.1687
C2	1.5140		2.1982	2.6243	2.6243	3.5217	3.5217	2.8057	2.8057	1.0958	1.0961	1.0961
H3	1.0888	2.1982		2.2082	2.2082	2.4994	2.4994	3.1037	3.1037	3.0985	2.5679	2.5679
C4	1.5087	2.6243	2.2082		1.5113	1.0860	2.2411	1.0868	2.2362	2.7762	3.1055	3.5102
C5	1.5087	2.6243	2.2082	1.5113		2.2411	1.0860	2.2362	1.0868	2.7762	3.5102	3.1055
H6	2.2426	3.5217	2.4994	1.0860	2.2411		2.5427	1.8216	3.1216	3.8106	3.8322	4.3806
H7	2.2426	3.5217	2.4994	2.2411	1.0860	2.5427		3.1216	1.8216	3.8106	4.3806	3.8322
H8	2.2333	2.8057	3.1037	1.0868	2.2362	1.8216	3.1216		2.5272	2.5812	3.1714	3.8125
H9	2.2333	2.8057	3.1037	2.2362	1.0868	3.1216	1.8216	2.5272		2.5812	3.8125	3.1714
H10	2.1629	1.0958	3.0985	2.7762	2.7762	3.8106	3.8106	2.5812	2.5812		1.7685	1.7685
H11	2.1687	1.0961	2.5679	3.1055	3.5102	3.8322	4.3806	3.1714	3.8125	1.7685		1.7715
H12	2.1687	1.0961	2.5679	3.5102	3.1055	4.3806	3.8322	3.8125	3.1714	1.7685	1.7715

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.928	C1	C2	H11	111.376
C1	C2	H12	111.376	C1	C4	H5	59.942
C1	C4	H6	118.696	C1	C4	H8	117.816
C1	H5	C4	59.942	C1	H5	H7	118.696
C1	H5	H9	117.816	C2	C1	C3	114.262
C2	C1	C4	120.502	C2	C1	H5	120.502
C3	C1	C4	115.504	C3	C1	H5	115.504
C4	C1	H5	60.116	C4	H5	H7	118.349
C4	H5	H9	117.862	H5	C4	H6	118.349
H5	C4	H8	117.862	H6	C4	H8	113.929
H7	H5	H9	113.929	H10	C2	H11	107.577
H10	C2	H12	107.577	H11	C2	H12	107.825

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYP/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	-0.067
2	C	-0.312
3	H	0.095
4	C	-0.221
5	C	-0.221
6	H	0.105
7	H	0.105
8	H	0.105
9	H	0.105
10	H	0.097
11	H	0.105
12	H	0.105

	x	y	z	Total
	0.018	0.106	0.000	0.108
CHELPG
AIM
ESP

	x	y	z
x	5.913	-0.410	0.000
y	-0.410	6.361	0.000
z	0.000	0.000	5.942

<r²>	83.765
(<r²>)^1/2	9.152

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3LYP/6-31G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)