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	hartrees
Energy at 0K	-156.264054
Energy at 298.15K	-156.272787
HF Energy	-156.264054
Nuclear repulsion energy	123.872494

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3127	9.35
2	A'	3213	3081	8.22
3	A'	3170	3039	5.27
4	A'	3154	3023	12.59
5	A'	3086	2958	20.85
6	A'	1574	1509	9.77
7	A'	1543	1479	4.12
8	A'	1475	1414	6.55
9	A'	1420	1361	0.42
10	A'	1255	1203	0.32
11	A'	1221	1170	0.00
12	A'	1090	1045	24.92
13	A'	1018	976	1.36
14	A'	973	933	8.35
15	A'	808	775	4.90
16	A'	781	749	3.78
17	A'	376	360	0.16
18	A"	3247	3113	0.05
19	A"	3166	3035	10.29
20	A"	3149	3019	18.61
21	A"	1568	1504	2.98
22	A"	1517	1454	5.87
23	A"	1215	1165	0.68
24	A"	1185	1136	2.15
25	A"	1140	1093	7.28
26	A"	1118	1072	2.52
27	A"	885	848	1.55
28	A"	853	817	12.99
29	A"	359	344	1.25
30	A"	273	262	0.04

Atom	x (Å)	y (Å)	z (Å)
C1	0.358	0.421	0.000
C2	-0.908	1.255	0.000
H3	1.286	0.982	0.000
C4	0.358	-0.892	0.763
C5	0.358	-0.892	-0.763
H6	1.268	-1.194	1.266
H7	1.268	-1.194	-1.266
H8	-0.560	-1.170	1.267
H9	-0.560	-1.170	-1.267
H10	-1.790	0.605	0.000
H11	-0.956	1.894	0.888
H12	-0.956	1.894	-0.888

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5161	1.0842	1.5188	1.5188	2.2445	2.2445	2.2312	2.2312	2.1560	2.1644	2.1644
C2	1.5161		2.2112	2.6069	2.6069	3.5120	3.5120	2.7580	2.7580	1.0958	1.0953	1.0953
H3	1.0842	2.2112		2.2260	2.2260	2.5172	2.5172	3.1050	3.1050	3.0992	2.5782	2.5782
C4	1.5188	2.6069	2.2260		1.5252	1.0823	2.2432	1.0833	2.2446	2.7271	3.0830	3.4950
C5	1.5188	2.6069	2.2260	1.5252		2.2432	1.0823	2.2446	1.0833	2.7271	3.4950	3.0830
H6	2.2445	3.5120	2.5172	1.0823	2.2432		2.5312	1.8275	3.1230	3.7666	3.8239	4.3725
H7	2.2445	3.5120	2.5172	2.2432	1.0823	2.5312		3.1230	1.8275	3.7666	4.3725	3.8239
H8	2.2312	2.7580	3.1050	1.0833	2.2446	1.8275	3.1230		2.5338	2.5037	3.1124	3.7668
H9	2.2312	2.7580	3.1050	2.2446	1.0833	3.1230	1.8275	2.5338		2.5037	3.7668	3.1124
H10	2.1560	1.0958	3.0992	2.7271	2.7271	3.7666	3.7666	2.5037	2.5037		1.7740	1.7740
H11	2.1644	1.0953	2.5782	3.0830	3.4950	3.8239	4.3725	3.1124	3.7668	1.7740		1.7767
H12	2.1644	1.0953	2.5782	3.4950	3.0830	4.3725	3.8239	3.7668	3.1124	1.7740	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.227	C1	C2	H11	110.928
C1	C2	H12	110.928	C1	C4	H5	59.859
C1	C4	H6	118.325	C1	C4	H8	117.085
C1	H5	C4	59.859	C1	H5	H7	118.325
C1	H5	H9	117.085	C2	C1	C3	115.491
C2	C1	C4	118.404	C2	C1	H5	118.404
C3	C1	C4	116.563	C3	C1	H5	116.563
C4	C1	H5	60.283	C4	H5	H7	117.691
C4	H5	H9	117.742	H5	C4	H6	117.691
H5	C4	H8	117.742	H6	C4	H8	115.101
H7	H5	H9	115.101	H10	C2	H11	108.125
H10	C2	H12	108.125	H11	C2	H12	108.409

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: M06-2X/3-21G

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	-0.295
2	C	-0.549
3	H	0.213
4	C	-0.400
5	C	-0.400
6	H	0.213
7	H	0.213
8	H	0.209
9	H	0.209
10	H	0.188
11	H	0.200
12	H	0.200

	x	y	z	Total
	0.002	0.108	0.000	0.108
CHELPG
AIM
ESP

	x	y	z
x	5.386	-0.376	0.000
y	-0.376	5.772	0.000
z	0.000	0.000	5.489

<r²>	83.469
(<r²>)^1/2	9.136

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: M06-2X/3-21G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)