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	hartrees
Energy at 0K	-157.187832
Energy at 298.15K	-157.196445
HF Energy	-157.187832
Nuclear repulsion energy	123.466933

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3127	40.13
2	A'	3165	3045	14.61
3	A'	3157	3037	26.18
4	A'	3105	2987	28.90
5	A'	3032	2917	44.88
6	A'	1556	1497	5.70
7	A'	1543	1485	3.20
8	A'	1466	1410	3.35
9	A'	1430	1375	2.17
10	A'	1254	1207	0.07
11	A'	1236	1190	0.04
12	A'	1094	1053	16.01
13	A'	1018	980	5.21
14	A'	961	925	5.64
15	A'	811	780	3.52
16	A'	781	751	4.81
17	A'	364	350	0.20
18	A"	3232	3110	0.30
19	A"	3151	3031	29.75
20	A"	3104	2986	42.12
21	A"	1548	1489	2.10
22	A"	1520	1463	2.49
23	A"	1226	1180	0.60
24	A"	1176	1132	1.10
25	A"	1137	1094	6.87
26	A"	1117	1074	1.64
27	A"	875	842	6.19
28	A"	847	815	8.89
29	A"	343	330	0.96
30	A"	218	210	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	0.408	0.000
C2	-0.884	1.293	0.000
H3	1.290	0.952	0.000
C4	0.348	-0.908	0.761
C5	0.348	-0.908	-0.761
H6	1.253	-1.212	1.277
H7	1.253	-1.212	-1.277
H8	-0.567	-1.198	1.269
H9	-0.567	-1.198	-1.269
H10	-1.799	0.687	0.000
H11	-0.911	1.937	0.887
H12	-0.911	1.937	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5169	1.0877	1.5207	1.5207	2.2526	2.2526	2.2423	2.2423	2.1649	2.1700	2.1700
C2	1.5169		2.2009	2.6349	2.6349	3.5314	3.5314	2.8137	2.8137	1.0970	1.0970	1.0970
H3	1.0877	2.2009		2.2198	2.2198	2.5129	2.5129	3.1115	3.1115	3.1003	2.5692	2.5692
C4	1.5207	2.6349	2.2198		1.5214	1.0849	2.2500	1.0858	2.2450	2.7809	3.1141	3.5211
C5	1.5207	2.6349	2.2198	1.5214		2.2500	1.0849	2.2450	1.0858	2.7809	3.5211	3.1141
H6	2.2526	3.5314	2.5129	1.0849	2.2500		2.5538	1.8194	3.1291	3.8143	3.8404	4.3910
H7	2.2526	3.5314	2.5129	2.2500	1.0849	2.5538		3.1291	1.8194	3.8143	4.3910	3.8404
H8	2.2423	2.8137	3.1115	1.0858	2.2450	1.8194	3.1291		2.5380	2.5852	3.1773	3.8209
H9	2.2423	2.8137	3.1115	2.2450	1.0858	3.1291	1.8194	2.5380		2.5852	3.8209	3.1773
H10	2.1649	1.0970	3.1003	2.7809	2.7809	3.8143	3.8143	2.5852	2.5852		1.7719	1.7719
H11	2.1700	1.0970	2.5692	3.1141	3.5211	3.8404	4.3910	3.1773	3.8209	1.7719		1.7748
H12	2.1700	1.0970	2.5692	3.5211	3.1141	4.3910	3.8404	3.8209	3.1773	1.7719	1.7748

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.812	C1	C2	H11	111.222
C1	C2	H12	111.222	C1	C4	H5	59.984
C1	C4	H6	118.703	C1	C4	H8	117.728
C1	H5	C4	59.984	C1	H5	H7	118.703
C1	H5	H9	117.728	C2	C1	C3	114.338
C2	C1	C4	120.327	C2	C1	H5	120.327
C3	C1	C4	115.647	C3	C1	H5	115.647
C4	C1	H5	60.031	C4	H5	H7	118.411
C4	H5	H9	117.913	H5	C4	H6	118.411
H5	C4	H8	117.913	H6	C4	H8	113.893
H7	H5	H9	113.893	H10	C2	H11	107.723
H10	C2	H12	107.723	H11	C2	H12	107.982

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: TPSSh/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	-0.162
2	C	-0.436
3	H	0.158
4	C	-0.318
5	C	-0.318
6	H	0.159
7	H	0.159
8	H	0.158
9	H	0.158
10	H	0.142
11	H	0.150
12	H	0.150

	x	y	z	Total
	0.013	0.114	0.000	0.115
CHELPG
AIM
ESP

	x	y	z
x	5.787	-0.381	0.000
y	-0.381	6.245	0.000
z	0.000	0.000	5.871

<r²>	84.242
(<r²>)^1/2	9.178

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)