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	hartrees
Energy at 0K	-156.242307
Energy at 298.15K	-156.250775
HF Energy	-156.242307
Nuclear repulsion energy	122.484349

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3170	3149	25.70
2	A'	3090	3069	14.94
3	A'	3080	3060	12.39
4	A'	3019	3000	21.60
5	A'	2961	2942	33.06
6	A'	1532	1522	6.65
7	A'	1495	1485	2.46
8	A'	1430	1421	2.98
9	A'	1366	1357	2.45
10	A'	1206	1198	0.31
11	A'	1158	1151	0.04
12	A'	1032	1025	23.30
13	A'	970	964	0.09
14	A'	914	908	4.90
15	A'	780	775	1.05
16	A'	726	722	5.53
17	A'	357	355	0.19
18	A"	3152	3132	0.18
19	A"	3075	3055	20.94
20	A"	3011	2992	32.14
21	A"	1526	1516	2.08
22	A"	1481	1472	2.96
23	A"	1178	1170	0.76
24	A"	1130	1123	1.46
25	A"	1100	1093	5.59
26	A"	1056	1049	2.77
27	A"	822	816	1.48
28	A"	795	790	10.77
29	A"	337	335	1.16
30	A"	222	220	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.356	0.421	0.000
C2	-0.904	1.286	0.000
H3	1.299	0.974	0.000
C4	0.356	-0.910	0.772
C5	0.356	-0.910	-0.772
H6	1.273	-1.211	1.280
H7	1.273	-1.211	-1.280
H8	-0.569	-1.195	1.277
H9	-0.569	-1.195	-1.277
H10	-1.808	0.652	0.000
H11	-0.941	1.932	0.895
H12	-0.941	1.932	-0.895

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5286	1.0930	1.5389	1.5389	2.2681	2.2681	2.2575	2.2575	2.1764	2.1834	2.1834
C2	1.5286		2.2257	2.6471	2.6471	3.5519	3.5519	2.8100	2.8100	1.1037	1.1043	1.1043
H3	1.0930	2.2257		2.2437	2.2437	2.5324	2.5324	3.1338	3.1338	3.1239	2.5960	2.5960
C4	1.5389	2.6471	2.2437		1.5437	1.0908	2.2675	1.0913	2.2655	2.7785	3.1271	3.5412
C5	1.5389	2.6471	2.2437	1.5437		2.2675	1.0908	2.2655	1.0913	2.7785	3.5412	3.1271
H6	2.2681	3.5519	2.5324	1.0908	2.2675		2.5600	1.8418	3.1510	3.8216	3.8646	4.4176
H7	2.2681	3.5519	2.5324	2.2675	1.0908	2.5600		3.1510	1.8418	3.8216	4.4176	3.8646
H8	2.2575	2.8100	3.1338	1.0913	2.2655	1.8418	3.1510		2.5533	2.5646	3.1724	3.8252
H9	2.2575	2.8100	3.1338	2.2655	1.0913	3.1510	1.8418	2.5533		2.5646	3.8252	3.1724
H10	2.1764	1.1037	3.1239	2.7785	2.7785	3.8216	3.8216	2.5646	2.5646		1.7862	1.7862
H11	2.1834	1.1043	2.5960	3.1271	3.5412	3.8646	4.4176	3.1724	3.8252	1.7862		1.7890
H12	2.1834	1.1043	2.5960	3.5412	3.1271	4.4176	3.8646	3.8252	3.1724	1.7862	1.7890

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.510	C1	C2	H11	111.020
C1	C2	H12	111.020	C1	C4	H5	59.897
C1	C4	H6	118.195	C1	C4	H8	117.235
C1	H5	C4	59.897	C1	H5	H7	118.195
C1	H5	H9	117.235	C2	C1	C3	115.188
C2	C1	C4	119.300	C2	C1	H5	119.300
C3	C1	C4	115.932	C3	C1	H5	115.932
C4	C1	H5	60.206	C4	H5	H7	117.765
C4	H5	H9	117.554	H5	C4	H6	117.765
H5	C4	H8	117.554	H6	C4	H8	115.143
H7	H5	H9	115.143	H10	C2	H11	107.990
H10	C2	H12	107.990	H11	C2	H12	108.191

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: BLYP/3-21G*

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	-0.214
2	C	-0.512
3	H	0.175
4	C	-0.350
5	C	-0.350
6	H	0.181
7	H	0.181
8	H	0.181
9	H	0.181
10	H	0.171
11	H	0.177
12	H	0.177

	x	y	z	Total
	-0.002	0.105	0.000	0.105
CHELPG
AIM
ESP

	x	y	z
x	5.618	-0.423	0.000
y	-0.423	6.020	0.000
z	0.000	0.000	5.637

<r²>	85.194
(<r²>)^1/2	9.230

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: BLYP/3-21G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)