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	hartrees
Energy at 0K	-157.204928
Energy at 298.15K	-157.213530
HF Energy	-157.204928
Nuclear repulsion energy	124.484834

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3239	3091	36.42
2	A'	3161	3017	22.95
3	A'	3149	3005	18.12
4	A'	3115	2973	23.20
5	A'	3046	2907	39.69
6	A'	1536	1466	1.37
7	A'	1520	1450	11.76
8	A'	1446	1380	4.41
9	A'	1408	1344	1.48
10	A'	1254	1196	0.03
11	A'	1225	1169	0.01
12	A'	1063	1014	5.00
13	A'	1014	968	15.07
14	A'	952	908	3.35
15	A'	810	773	6.95
16	A'	783	748	2.08
17	A'	365	348	0.21
18	A"	3223	3076	0.32
19	A"	3143	3000	31.65
20	A"	3113	2971	35.84
21	A"	1513	1444	3.09
22	A"	1481	1414	4.52
23	A"	1210	1155	0.80
24	A"	1149	1097	0.12
25	A"	1120	1069	5.40
26	A"	1070	1021	1.91
27	A"	893	852	8.71
28	A"	827	790	5.74
29	A"	345	329	0.83
30	A"	223	213	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.402	0.000
C2	-0.877	1.280	0.000
H3	1.289	0.939	0.000
C4	0.345	-0.898	0.752
C5	0.345	-0.898	-0.752
H6	1.250	-1.202	1.265
H7	1.250	-1.202	-1.265
H8	-0.569	-1.188	1.258
H9	-0.569	-1.188	-1.258
H10	-1.792	0.681	0.000
H11	-0.906	1.924	0.883
H12	-0.906	1.924	-0.883

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5046	1.0863	1.5018	1.5018	2.2338	2.2338	2.2238	2.2238	2.1550	2.1595	2.1595
C2	1.5046		2.1925	2.6081	2.6081	3.5044	3.5044	2.7868	2.7868	1.0935	1.0935	1.0935
H3	1.0863	2.1925		2.1983	2.1983	2.4870	2.4870	3.0919	3.0919	3.0916	2.5634	2.5634
C4	1.5018	2.6081	2.1983		1.5040	1.0835	2.2315	1.0844	2.2273	2.7614	3.0899	3.4935
C5	1.5018	2.6081	2.1983	1.5040		2.2315	1.0835	2.2273	1.0844	2.7614	3.4935	3.0899
H6	2.2338	3.5044	2.4870	1.0835	2.2315		2.5304	1.8192	3.1108	3.7942	3.8163	4.3628
H7	2.2338	3.5044	2.4870	2.2315	1.0835	2.5304		3.1108	1.8192	3.7942	4.3628	3.8163
H8	2.2238	2.7868	3.0919	1.0844	2.2273	1.8192	3.1108		2.5164	2.5631	3.1520	3.7922
H9	2.2238	2.7868	3.0919	2.2273	1.0844	3.1108	1.8192	2.5164		2.5631	3.7922	3.1520
H10	2.1550	1.0935	3.0916	2.7614	2.7614	3.7942	3.7942	2.5631	2.5631		1.7629	1.7629
H11	2.1595	1.0935	2.5634	3.0899	3.4935	3.8163	4.3628	3.1520	3.7922	1.7629		1.7667
H12	2.1595	1.0935	2.5634	3.4935	3.0899	4.3628	3.8163	3.7922	3.1520	1.7629	1.7667

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.094	C1	C2	H11	111.459
C1	C2	H12	111.459	C1	C4	H5	59.952
C1	C4	H6	118.653	C1	C4	H8	117.692
C1	H5	C4	59.952	C1	H5	H7	118.653
C1	H5	H9	117.692	C2	C1	C3	114.643
C2	C1	C4	120.343	C2	C1	H5	120.343
C3	C1	C4	115.356	C3	C1	H5	115.356
C4	C1	H5	60.095	C4	H5	H7	118.271
C4	H5	H9	117.827	H5	C4	H6	118.271
H5	C4	H8	117.827	H6	C4	H8	114.095
H7	H5	H9	114.095	H10	C2	H11	107.431
H10	C2	H12	107.431	H11	C2	H12	107.762

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: mPW1PW91/6-311G*

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	-0.235
2	C	-0.650
3	H	0.217
4	C	-0.449
5	C	-0.449
6	H	0.228
7	H	0.228
8	H	0.226
9	H	0.226
10	H	0.210
11	H	0.224
12	H	0.224

	x	y	z	Total
	0.037	0.109	0.000	0.115
CHELPG
AIM
ESP

	x	y	z
x	6.146	-0.457	0.000
y	-0.457	6.775	0.000
z	0.000	0.000	6.281

<r²>	83.258
(<r²>)^1/2	9.125

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: mPW1PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)