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	hartrees
Energy at 0K	-155.203004
Energy at 298.15K	-155.211279
HF Energy	-155.203004
Nuclear repulsion energy	121.314644

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3442	3184	0.45
2	A'	3373	3120	2.86
3	A'	3333	3084	1.64
4	A'	3294	3048	0.29
5	A'	3204	2964	5.05
6	A'	1645	1522	2.84
7	A'	1595	1475	0.89
8	A'	1531	1416	1.65
9	A'	1467	1357	5.40
10	A'	1275	1180	0.83
11	A'	1251	1158	0.65
12	A'	1164	1077	1.61
13	A'	1040	962	0.94
14	A'	985	912	4.42
15	A'	828	766	1.99
16	A'	810	750	0.80
17	A'	365	338	0.19
18	A"	3435	3178	0.00
19	A"	3357	3105	3.12
20	A"	3288	3042	0.35
21	A"	1639	1516	1.87
22	A"	1563	1446	0.14
23	A"	1252	1158	0.01
24	A"	1214	1123	0.94
25	A"	1162	1075	2.74
26	A"	1152	1065	3.78
27	A"	930	861	0.95
28	A"	857	793	2.91
29	A"	343	318	0.55
30	A"	189	175	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.353	0.413	0.000
C2	-0.903	1.325	0.000
H3	1.313	0.964	0.000
C4	0.353	-0.929	0.772
C5	0.353	-0.929	-0.772
H6	1.277	-1.230	1.295
H7	1.277	-1.230	-1.295
H8	-0.576	-1.229	1.284
H9	-0.576	-1.229	-1.284
H10	-1.830	0.717	0.000
H11	-0.912	1.976	0.899
H12	-0.912	1.976	-0.899

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5520	1.1066	1.5476	1.5476	2.2862	2.2862	2.2824	2.2824	2.2037	2.2032	2.2032
C2	1.5520		2.2444	2.6926	2.6926	3.5987	3.5987	2.8771	2.8771	1.1084	1.1102	1.1102
H3	1.1066	2.2444		2.2580	2.2580	2.5476	2.5476	3.1667	3.1667	3.1519	2.6044	2.6044
C4	1.5476	2.6926	2.2580		1.5436	1.1032	2.2834	1.1032	2.2765	2.8403	3.1712	3.5821
C5	1.5476	2.6926	2.2580	1.5436		2.2834	1.1032	2.2765	1.1032	2.8403	3.5821	3.1712
H6	2.2862	3.5987	2.5476	1.1032	2.2834		2.5893	1.8532	3.1758	3.8877	3.9023	4.4589
H7	2.2862	3.5987	2.5476	2.2834	1.1032	2.5893		3.1758	1.8532	3.8877	4.4589	3.9023
H8	2.2824	2.8771	3.1667	1.1032	2.2765	1.8532	3.1758		2.5687	2.6469	3.2459	3.8927
H9	2.2824	2.8771	3.1667	2.2765	1.1032	3.1758	1.8532	2.5687		2.6469	3.8927	3.2459
H10	2.2037	1.1084	3.1519	2.8403	2.8403	3.8877	3.8877	2.6469	2.6469		1.7987	1.7987
H11	2.2032	1.1102	2.6044	3.1712	3.5821	3.9023	4.4589	3.2459	3.8927	1.7987		1.7974
H12	2.2032	1.1102	2.6044	3.5821	3.1712	4.4589	3.9023	3.8927	3.2459	1.7987	1.7974

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.754	C1	C2	H11	110.608
C1	C2	H12	110.608	C1	C4	H5	60.084
C1	C4	H6	118.227	C1	C4	H8	117.887
C1	H5	C4	60.084	C1	H5	H7	118.227
C1	H5	H9	117.887	C2	C1	C3	114.128
C2	C1	C4	120.619	C2	C1	H5	120.619
C3	C1	C4	115.585	C3	C1	H5	115.585
C4	C1	H5	59.831	C4	H5	H7	118.292
C4	H5	H9	117.685	H5	C4	H6	118.292
H5	C4	H8	117.685	H6	C4	H8	114.260
H7	H5	H9	114.260	H10	C2	H11	108.339
H10	C2	H12	108.339	H11	C2	H12	108.102

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: BLYP/STO-3G

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	-0.072
2	C	-0.210
3	H	0.074
4	C	-0.160
5	C	-0.160
6	H	0.077
7	H	0.077
8	H	0.077
9	H	0.077
10	H	0.073
11	H	0.074
12	H	0.074

	x	y	z	Total
	-0.049	0.106	0.000	0.117
CHELPG
AIM
ESP

	x	y	z
x	3.175	-0.239	0.000
y	-0.239	3.467	0.000
z	0.000	0.000	3.132

<r²>	85.872
(<r²>)^1/2	9.267

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: BLYP/STO-3G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)