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	hartrees
Energy at 0K	-156.999357
Energy at 298.15K	-157.007979
HF Energy	-156.827666
Nuclear repulsion energy	124.145156

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3265	3099	28.44
2	A'	3184	3022	16.30
3	A'	3178	3017	18.83
4	A'	3140	2980	20.85
5	A'	3070	2914	32.29
6	A'	1561	1482	0.60
7	A'	1551	1472	6.69
8	A'	1471	1396	2.53
9	A'	1433	1360	3.16
10	A'	1262	1198	0.11
11	A'	1238	1175	0.07
12	A'	1088	1033	7.09
13	A'	1022	970	7.28
14	A'	964	915	3.49
15	A'	814	772	4.04
16	A'	786	746	2.73
17	A'	369	350	0.20
18	A"	3251	3086	0.30
19	A"	3173	3012	23.73
20	A"	3140	2980	31.61
21	A"	1543	1465	1.63
22	A"	1515	1438	1.20
23	A"	1227	1165	0.44
24	A"	1175	1115	0.22
25	A"	1137	1080	4.22
26	A"	1097	1041	1.35
27	A"	892	847	6.97
28	A"	839	797	5.02
29	A"	346	328	0.66
30	A"	229	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.403	0.000
C2	-0.881	1.284	0.000
H3	1.290	0.944	0.000
C4	0.347	-0.901	0.755
C5	0.347	-0.901	-0.755
H6	1.252	-1.204	1.269
H7	1.252	-1.204	-1.269
H8	-0.569	-1.190	1.261
H9	-0.569	-1.190	-1.261
H10	-1.792	0.677	0.000
H11	-0.910	1.927	0.886
H12	-0.910	1.927	-0.886

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5111	1.0873	1.5067	1.5067	2.2396	2.2396	2.2288	2.2288	2.1568	2.1647	2.1647
C2	1.5111		2.1977	2.6172	2.6172	3.5147	3.5147	2.7942	2.7942	1.0948	1.0948	1.0948
H3	1.0873	2.1977		2.2052	2.2052	2.4959	2.4959	3.0984	3.0984	3.0942	2.5675	2.5675
C4	1.5067	2.6172	2.2052		1.5093	1.0847	2.2379	1.0856	2.2328	2.7632	3.0973	3.5023
C5	1.5067	2.6172	2.2052	1.5093		2.2379	1.0847	2.2328	1.0856	2.7632	3.5023	3.0973
H6	2.2396	3.5147	2.4959	1.0847	2.2379		2.5387	1.8208	3.1176	3.7974	3.8247	4.3732
H7	2.2396	3.5147	2.4959	2.2379	1.0847	2.5387		3.1176	1.8208	3.7974	4.3732	3.8247
H8	2.2288	2.7942	3.0984	1.0856	2.2328	1.8208	3.1176		2.5224	2.5639	3.1580	3.8000
H9	2.2288	2.7942	3.0984	2.2328	1.0856	3.1176	1.8208	2.5224		2.5639	3.8000	3.1580
H10	2.1568	1.0948	3.0942	2.7632	2.7632	3.7974	3.7974	2.5639	2.5639		1.7677	1.7677
H11	2.1647	1.0948	2.5675	3.0973	3.5023	3.8247	4.3732	3.1580	3.8000	1.7677		1.7711
H12	2.1647	1.0948	2.5675	3.5023	3.0973	4.3732	3.8247	3.8000	3.1580	1.7677	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.707	C1	C2	H11	111.337
C1	C2	H12	111.337	C1	C4	H5	59.943
C1	C4	H6	118.686	C1	C4	H8	117.668
C1	H5	C4	59.943	C1	H5	H7	118.686
C1	H5	H9	117.668	C2	C1	C3	114.536
C2	C1	C4	120.283	C2	C1	H5	120.283
C3	C1	C4	115.501	C3	C1	H5	115.501
C4	C1	H5	60.115	C4	H5	H7	118.328
C4	H5	H9	117.815	H5	C4	H6	118.328
H5	C4	H8	117.815	H6	C4	H8	114.066
H7	H5	H9	114.066	H10	C2	H11	107.666
H10	C2	H12	107.666	H11	C2	H12	107.963

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B2PLYP/6-31G*

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	-0.106
2	C	-0.459
3	H	0.149
4	C	-0.330
5	C	-0.330
6	H	0.157
7	H	0.157
8	H	0.156
9	H	0.156
10	H	0.145
11	H	0.152
12	H	0.152

	x	y	z	Total
	0.027	0.103	0.000	0.107
CHELPG
AIM
ESP

	x	y	z
x	5.757	-0.378	0.000
y	-0.378	6.171	0.000
z	0.000	0.000	5.801

<r²>	83.556
(<r²>)^1/2	9.141

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)