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	hartrees
Energy at 0K	-157.227493
Energy at 298.15K	-157.236058
HF Energy	-157.227493
Nuclear repulsion energy	123.703124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3220	3125	28.76
2	A'	3140	3047	19.98
3	A'	3129	3036	13.81
4	A'	3088	2996	21.87
5	A'	3019	2930	38.25
6	A'	1504	1459	1.91
7	A'	1477	1433	7.84
8	A'	1412	1370	3.42
9	A'	1379	1338	2.26
10	A'	1227	1191	0.00
11	A'	1204	1168	0.01
12	A'	1035	1005	6.12
13	A'	994	964	8.66
14	A'	935	907	2.72
15	A'	790	766	4.57
16	A'	763	740	3.09
17	A'	369	358	0.18
18	A"	3206	3111	0.29
19	A"	3124	3031	26.96
20	A"	3083	2991	32.32
21	A"	1466	1423	0.92
22	A"	1456	1413	3.87
23	A"	1182	1147	0.60
24	A"	1125	1092	0.03
25	A"	1095	1063	3.57
26	A"	1051	1020	0.96
27	A"	862	837	8.65
28	A"	811	787	4.48
29	A"	343	333	0.55
30	A"	221	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.403	0.000
C2	-0.880	1.290	0.000
H3	1.295	0.944	0.000
C4	0.346	-0.904	0.758
C5	0.346	-0.904	-0.758
H6	1.257	-1.210	1.272
H7	1.257	-1.210	-1.272
H8	-0.574	-1.195	1.266
H9	-0.574	-1.195	-1.266
H10	-1.800	0.687	0.000
H11	-0.905	1.937	0.890
H12	-0.905	1.937	-0.890

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5135	1.0923	1.5114	1.5114	2.2473	2.2473	2.2369	2.2369	2.1648	2.1700	2.1700
C2	1.5135		2.2027	2.6256	2.6256	3.5266	3.5266	2.8056	2.8056	1.0998	1.1004	1.1004
H3	1.0923	2.2027		2.2118	2.2118	2.5021	2.5021	3.1099	3.1099	3.1058	2.5722	2.5722
C4	1.5114	2.6256	2.2118		1.5163	1.0896	2.2460	1.0904	2.2427	2.7770	3.1074	3.5148
C5	1.5114	2.6256	2.2118	1.5163		2.2460	1.0896	2.2427	1.0904	2.7770	3.5148	3.1074
H6	2.2473	3.5266	2.5021	1.0896	2.2460		2.5439	1.8309	3.1298	3.8159	3.8373	4.3876
H7	2.2473	3.5266	2.5021	2.2460	1.0896	2.5439		3.1298	1.8309	3.8159	4.3876	3.8373
H8	2.2369	2.8056	3.1099	1.0904	2.2427	1.8309	3.1298		2.5329	2.5782	3.1718	3.8167
H9	2.2369	2.8056	3.1099	2.2427	1.0904	3.1298	1.8309	2.5329		2.5782	3.8167	3.1718
H10	2.1648	1.0998	3.1058	2.7770	2.7770	3.8159	3.8159	2.5782	2.5782		1.7767	1.7767
H11	2.1700	1.1004	2.5722	3.1074	3.5148	3.8373	4.3876	3.1718	3.8167	1.7767		1.7793
H12	2.1700	1.1004	2.5722	3.5148	3.1074	4.3876	3.8373	3.8167	3.1718	1.7767	1.7793

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.868	C1	C2	H11	111.254
C1	C2	H12	111.254	C1	C4	H5	59.892
C1	C4	H6	118.645	C1	C4	H8	117.661
C1	H5	C4	59.892	C1	H5	H7	118.645
C1	H5	H9	117.661	C2	C1	C3	114.443
C2	C1	C4	120.455	C2	C1	H5	120.455
C3	C1	C4	115.371	C3	C1	H5	115.371
C4	C1	H5	60.215	C4	H5	H7	118.136
C4	H5	H9	117.785	H5	C4	H6	118.136
H5	C4	H8	117.785	H6	C4	H8	114.248
H7	H5	H9	114.248	H10	C2	H11	107.705
H10	C2	H12	107.705	H11	C2	H12	107.892

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYP/aug-cc-pVDZ

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	0.845
2	C	0.655
3	H	-0.648
4	C	1.256
5	C	1.256
6	H	-0.650
7	H	-0.650
8	H	-0.642
9	H	-0.642
10	H	-0.350
11	H	-0.215
12	H	-0.215

	x	y	z	Total
	0.046	0.138	0.000	0.145
CHELPG
AIM
ESP

	x	y	z
x	6.987	-0.551	0.000
y	-0.551	7.924	0.000
z	0.000	0.000	7.329

<r²>	84.458
(<r²>)^1/2	9.190

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)