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	hartrees
Energy at 0K	-157.217018
Energy at 298.15K	-157.225627
HF Energy	-157.217018
Nuclear repulsion energy	124.521445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3240	3099	26.91
2	A'	3161	3024	19.23
3	A'	3149	3013	13.91
4	A'	3114	2980	21.00
5	A'	3043	2911	35.30
6	A'	1523	1457	1.69
7	A'	1502	1437	10.58
8	A'	1433	1371	4.04
9	A'	1396	1335	1.45
10	A'	1247	1193	0.03
11	A'	1217	1164	0.00
12	A'	1060	1014	5.83
13	A'	1013	970	14.02
14	A'	946	905	3.23
15	A'	808	773	7.29
16	A'	780	746	1.49
17	A'	364	348	0.21
18	A"	3225	3085	0.26
19	A"	3144	3007	25.25
20	A"	3112	2977	30.76
21	A"	1493	1429	2.58
22	A"	1467	1404	4.51
23	A"	1199	1147	0.75
24	A"	1144	1095	0.13
25	A"	1112	1064	5.71
26	A"	1071	1025	1.75
27	A"	891	853	8.56
28	A"	822	786	5.35
29	A"	345	330	0.77
30	A"	225	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.402	0.000
C2	-0.878	1.279	0.000
H3	1.289	0.940	0.000
C4	0.346	-0.897	0.752
C5	0.346	-0.897	-0.752
H6	1.250	-1.201	1.264
H7	1.250	-1.201	-1.264
H8	-0.570	-1.185	1.256
H9	-0.570	-1.185	-1.256
H10	-1.789	0.675	0.000
H11	-0.908	1.922	0.884
H12	-0.908	1.922	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5051	1.0856	1.5015	1.5015	2.2327	2.2327	2.2214	2.2214	2.1523	2.1589	2.1589
C2	1.5051		2.1930	2.6073	2.6073	3.5035	3.5035	2.7825	2.7825	1.0934	1.0935	1.0935
H3	1.0856	2.1930		2.1978	2.1978	2.4860	2.4860	3.0897	3.0897	3.0895	2.5631	2.5631
C4	1.5015	2.6073	2.1978		1.5042	1.0829	2.2306	1.0839	2.2258	2.7560	3.0879	3.4921
C5	1.5015	2.6073	2.1978	1.5042		2.2306	1.0829	2.2258	1.0839	2.7560	3.4921	3.0879
H6	2.2327	3.5035	2.4860	1.0829	2.2306		2.5281	1.8202	3.1089	3.7887	3.8144	4.3611
H7	2.2327	3.5035	2.4860	2.2306	1.0829	2.5281		3.1089	1.8202	3.7887	4.3611	3.8144
H8	2.2214	2.7825	3.0897	1.0839	2.2258	1.8202	3.1089		2.5126	2.5542	3.1470	3.7875
H9	2.2214	2.7825	3.0897	2.2258	1.0839	3.1089	1.8202	2.5126		2.5542	3.7875	3.1470
H10	2.1523	1.0934	3.0895	2.7560	2.7560	3.7887	3.7887	2.5542	2.5542		1.7646	1.7646
H11	2.1589	1.0935	2.5631	3.0879	3.4921	3.8144	4.3611	3.1470	3.7875	1.7646		1.7679
H12	2.1589	1.0935	2.5631	3.4921	3.0879	4.3611	3.8144	3.7875	3.1470	1.7646	1.7679

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.852	C1	C2	H11	111.377
C1	C2	H12	111.377	C1	C4	H5	59.939
C1	C4	H6	118.629	C1	C4	H8	117.552
C1	H5	C4	59.939	C1	H5	H7	118.629
C1	H5	H9	117.552	C2	C1	C3	114.699
C2	C1	C4	120.268	C2	C1	H5	120.268
C3	C1	C4	115.379	C3	C1	H5	115.379
C4	C1	H5	60.121	C4	H5	H7	118.215
C4	H5	H9	117.722	H5	C4	H6	118.215
H5	C4	H8	117.722	H6	C4	H8	114.297
H7	H5	H9	114.297	H10	C2	H11	107.592
H10	C2	H12	107.592	H11	C2	H12	107.873

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	-0.239
2	C	-0.283
3	H	0.133
4	C	-0.250
5	C	-0.250
6	H	0.135
7	H	0.135
8	H	0.134
9	H	0.134
10	H	0.106
11	H	0.122
12	H	0.122

	x	y	z	Total
	0.025	0.121	0.000	0.124
CHELPG
AIM
ESP

	x	y	z
x	6.243	-0.472	0.000
y	-0.472	6.877	0.000
z	0.000	0.000	6.364

<r²>	83.150
(<r²>)^1/2	9.119

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)