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	hartrees
Energy at 0K	-157.082638
Energy at 298.15K	-157.091255
HF Energy	-157.082638
Nuclear repulsion energy	124.797390

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3109	22.43
2	A'	3157	3034	17.11
3	A'	3146	3024	12.12
4	A'	3104	2983	20.22
5	A'	3035	2917	33.02
6	A'	1516	1457	1.66
7	A'	1494	1436	9.50
8	A'	1427	1372	3.98
9	A'	1393	1339	1.76
10	A'	1246	1197	0.02
11	A'	1215	1168	0.02
12	A'	1060	1018	4.56
13	A'	1013	974	13.35
14	A'	943	907	2.62
15	A'	808	777	6.98
16	A'	778	748	1.07
17	A'	363	349	0.18
18	A"	3220	3095	0.24
19	A"	3141	3019	24.00
20	A"	3102	2982	27.00
21	A"	1485	1427	2.19
22	A"	1464	1407	3.79
23	A"	1198	1151	0.64
24	A"	1144	1100	0.14
25	A"	1111	1068	4.98
26	A"	1074	1032	1.19
27	A"	894	860	8.14
28	A"	820	788	4.99
29	A"	346	333	0.68
30	A"	227	218	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.402	0.000
C2	-0.877	1.273	0.000
H3	1.287	0.940	0.000
C4	0.346	-0.894	0.750
C5	0.346	-0.894	-0.750
H6	1.249	-1.199	1.261
H7	1.249	-1.199	-1.261
H8	-0.569	-1.180	1.254
H9	-0.569	-1.180	-1.254
H10	-1.785	0.665	0.000
H11	-0.911	1.916	0.883
H12	-0.911	1.916	-0.883

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5016	1.0846	1.4973	1.4973	2.2289	2.2289	2.2160	2.2160	2.1473	2.1564	2.1564
C2	1.5016		2.1901	2.5989	2.5989	3.4959	3.4959	2.7717	2.7717	1.0928	1.0927	1.0927
H3	1.0846	2.1901		2.1939	2.1939	2.4831	2.4831	3.0843	3.0843	3.0850	2.5616	2.5616
C4	1.4973	2.5989	2.1939		1.5006	1.0819	2.2261	1.0829	2.2219	2.7450	3.0805	3.4842
C5	1.4973	2.5989	2.1939	1.5006		2.2261	1.0819	2.2219	1.0829	2.7450	3.4842	3.0805
H6	2.2289	3.4959	2.4831	1.0819	2.2261		2.5225	1.8188	3.1041	3.7780	3.8087	4.3545
H7	2.2289	3.4959	2.4831	2.2261	1.0819	2.5225		3.1041	1.8188	3.7780	4.3545	3.8087
H8	2.2160	2.7717	3.0843	1.0829	2.2219	1.8188	3.1041		2.5084	2.5405	3.1360	3.7768
H9	2.2160	2.7717	3.0843	2.2219	1.0829	3.1041	1.8188	2.5084		2.5405	3.7768	3.1360
H10	2.1473	1.0928	3.0850	2.7450	2.7450	3.7780	3.7780	2.5405	2.5405		1.7633	1.7633
H11	2.1564	1.0927	2.5616	3.0805	3.4842	3.8087	4.3545	3.1360	3.7768	1.7633		1.7661
H12	2.1564	1.0927	2.5616	3.4842	3.0805	4.3545	3.8087	3.7768	3.1360	1.7633	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.739	C1	C2	H11	111.470
C1	C2	H12	111.470	C1	C4	H5	59.926
C1	C4	H6	118.703	C1	C4	H8	117.478
C1	H5	C4	59.926	C1	H5	H7	118.703
C1	H5	H9	117.478	C2	C1	C3	114.780
C2	C1	C4	120.135	C2	C1	H5	120.135
C3	C1	C4	115.439	C3	C1	H5	115.439
C4	C1	H5	60.149	C4	H5	H7	118.181
C4	H5	H9	117.729	H5	C4	H6	118.181
H5	C4	H8	117.729	H6	C4	H8	114.318
H7	H5	H9	114.318	H10	C2	H11	107.576
H10	C2	H12	107.576	H11	C2	H12	107.826

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HSEh1PBE/cc-pVTZ

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	-0.056
2	C	-0.287
3	H	0.105
4	C	-0.225
5	C	-0.225
6	H	0.104
7	H	0.104
8	H	0.098
9	H	0.098
10	H	0.085
11	H	0.098
12	H	0.098

	x	y	z	Total
	0.039	0.125	0.000	0.131
CHELPG
AIM
ESP

	x	y	z
x	6.573	-0.514	0.000
y	-0.514	7.289	0.000
z	0.000	0.000	6.732

<r²>	82.900
(<r²>)^1/2	9.105

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)