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	hartrees
Energy at 0K	-157.212032
Energy at 298.15K	-157.220606
HF Energy	-157.212032
Nuclear repulsion energy	123.869496

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3225	3097	33.14
2	A'	3146	3021	10.90
3	A'	3142	3017	29.34
4	A'	3101	2978	21.49
5	A'	3037	2916	36.05
6	A'	1541	1479	0.70
7	A'	1530	1469	6.45
8	A'	1452	1394	2.08
9	A'	1415	1359	3.94
10	A'	1247	1197	0.12
11	A'	1222	1174	0.05
12	A'	1069	1027	6.52
13	A'	1007	967	6.43
14	A'	952	914	3.84
15	A'	803	771	3.83
16	A'	774	743	2.69
17	A'	365	351	0.19
18	A"	3211	3083	0.33
19	A"	3138	3013	27.79
20	A"	3098	2975	34.63
21	A"	1523	1463	1.61
22	A"	1497	1437	1.09
23	A"	1211	1163	0.39
24	A"	1156	1110	0.35
25	A"	1121	1077	4.24
26	A"	1082	1039	1.28
27	A"	878	843	6.67
28	A"	827	794	4.95
29	A"	342	328	0.65
30	A"	226	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.402	0.000
C2	-0.880	1.291	0.000
H3	1.291	0.944	0.000
C4	0.346	-0.904	0.756
C5	0.346	-0.904	-0.756
H6	1.253	-1.209	1.272
H7	1.253	-1.209	-1.272
H8	-0.569	-1.197	1.265
H9	-0.569	-1.197	-1.265
H10	-1.799	0.691	0.000
H11	-0.906	1.936	0.887
H12	-0.906	1.936	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5145	1.0895	1.5091	1.5091	2.2437	2.2437	2.2347	2.2347	2.1644	2.1697	2.1697
C2	1.5145		2.1988	2.6254	2.6254	3.5234	3.5234	2.8077	2.8077	1.0969	1.0972	1.0972
H3	1.0895	2.1988		2.2093	2.2093	2.5008	2.5008	3.1057	3.1057	3.1003	2.5685	2.5685
C4	1.5091	2.6254	2.2093		1.5116	1.0869	2.2422	1.0877	2.2374	2.7780	3.1069	3.5119
C5	1.5091	2.6254	2.2093	1.5116		2.2422	1.0869	2.2374	1.0877	2.7780	3.5119	3.1069
H6	2.2437	3.5234	2.5008	1.0869	2.2422		2.5443	1.8225	3.1236	3.8132	3.8338	4.3829
H7	2.2437	3.5234	2.5008	2.2422	1.0869	2.5443		3.1236	1.8225	3.8132	4.3829	3.8338
H8	2.2347	2.8077	3.1057	1.0877	2.2374	1.8225	3.1236		2.5292	2.5836	3.1736	3.8154
H9	2.2347	2.8077	3.1057	2.2374	1.0877	3.1236	1.8225	2.5292		2.5836	3.8154	3.1736
H10	2.1644	1.0969	3.1003	2.7780	2.7780	3.8132	3.8132	2.5836	2.5836		1.7703	1.7703
H11	2.1697	1.0972	2.5685	3.1069	3.5119	3.8338	4.3829	3.1736	3.8154	1.7703		1.7734
H12	2.1697	1.0972	2.5685	3.5119	3.1069	4.3829	3.8338	3.8154	3.1736	1.7703	1.7734

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.948	C1	C2	H11	111.356
C1	C2	H12	111.356	C1	C4	H5	59.946
C1	C4	H6	118.698	C1	C4	H8	117.848
C1	H5	C4	59.946	C1	H5	H7	118.698
C1	H5	H9	117.848	C2	C1	C3	114.227
C2	C1	C4	120.520	C2	C1	H5	120.520
C3	C1	C4	115.517	C3	C1	H5	115.517
C4	C1	H5	60.108	C4	H5	H7	118.365
C4	H5	H9	117.892	H5	C4	H6	118.365
H5	C4	H8	117.892	H6	C4	H8	113.878
H7	H5	H9	113.878	H10	C2	H11	107.582
H10	C2	H12	107.582	H11	C2	H12	107.838

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	-0.083
2	C	-0.447
3	H	0.136
4	C	-0.311
5	C	-0.311
6	H	0.147
7	H	0.147
8	H	0.146
9	H	0.146
10	H	0.139
11	H	0.145
12	H	0.145

	x	y	z	Total
	0.028	0.104	0.000	0.108
CHELPG
AIM
ESP

	x	y	z
x	5.830	-0.399	0.000
y	-0.399	6.269	0.000
z	0.000	0.000	5.865

<r²>	83.841
(<r²>)^1/2	9.156

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)