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	hartrees
Energy at 0K	-157.187250
Energy at 298.15K	-157.195830
HF Energy	-157.187250
Nuclear repulsion energy	124.274561

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3218	3098	36.94
2	A'	3140	3023	23.28
3	A'	3129	3013	19.20
4	A'	3096	2981	22.22
5	A'	3028	2915	40.19
6	A'	1526	1469	1.28
7	A'	1512	1455	11.70
8	A'	1435	1381	4.44
9	A'	1401	1348	1.51
10	A'	1246	1199	0.03
11	A'	1217	1172	0.00
12	A'	1054	1014	5.96
13	A'	1007	969	14.01
14	A'	947	911	3.55
15	A'	804	774	6.20
16	A'	778	749	2.52
17	A'	363	350	0.20
18	A"	3202	3082	0.28
19	A"	3124	3007	32.39
20	A"	3094	2979	35.79
21	A"	1505	1449	3.11
22	A"	1474	1419	4.43
23	A"	1203	1158	0.80
24	A"	1142	1100	0.10
25	A"	1113	1071	5.41
26	A"	1063	1023	2.01
27	A"	885	852	8.44
28	A"	824	793	5.82
29	A"	343	330	0.84
30	A"	222	214	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.401	0.000
C2	-0.877	1.284	0.000
H3	1.290	0.940	0.000
C4	0.345	-0.901	0.753
C5	0.345	-0.901	-0.753
H6	1.251	-1.204	1.267
H7	1.251	-1.204	-1.267
H8	-0.570	-1.192	1.261
H9	-0.570	-1.192	-1.261
H10	-1.795	0.688	0.000
H11	-0.904	1.929	0.885
H12	-0.904	1.929	-0.885

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5076	1.0879	1.5038	1.5038	2.2371	2.2371	2.2278	2.2278	2.1592	2.1625	2.1625
C2	1.5076		2.1942	2.6142	2.6142	3.5111	3.5111	2.7953	2.7953	1.0949	1.0950	1.0950
H3	1.0879	2.1942		2.2017	2.2017	2.4910	2.4910	3.0971	3.0971	3.0955	2.5640	2.5640
C4	1.5038	2.6142	2.2017		1.5063	1.0852	2.2349	1.0860	2.2310	2.7696	3.0957	3.4998
C5	1.5038	2.6142	2.2017	1.5063		2.2349	1.0852	2.2310	1.0860	2.7696	3.4998	3.0957
H6	2.2371	3.5111	2.4910	1.0852	2.2349		2.5343	1.8210	3.1155	3.8034	3.8221	4.3695
H7	2.2371	3.5111	2.4910	2.2349	1.0852	2.5343		3.1155	1.8210	3.8034	4.3695	3.8221
H8	2.2278	2.7953	3.0971	1.0860	2.2310	1.8210	3.1155		2.5215	2.5736	3.1609	3.8017
H9	2.2278	2.7953	3.0971	2.2310	1.0860	3.1155	1.8210	2.5215		2.5736	3.8017	3.1609
H10	2.1592	1.0949	3.0955	2.7696	2.7696	3.8034	3.8034	2.5736	2.5736		1.7656	1.7656
H11	2.1625	1.0950	2.5640	3.0957	3.4998	3.8221	4.3695	3.1609	3.8017	1.7656		1.7693
H12	2.1625	1.0950	2.5640	3.4998	3.0957	4.3695	3.8221	3.8017	3.1609	1.7656	1.7693

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.136	C1	C2	H11	111.398
C1	C2	H12	111.398	C1	C4	H5	59.946
C1	C4	H6	118.662	C1	C4	H8	117.777
C1	H5	C4	59.946	C1	H5	H7	118.662
C1	H5	H9	117.777	C2	C1	C3	114.454
C2	C1	C4	120.472	C2	C1	H5	120.472
C3	C1	C4	115.378	C3	C1	H5	115.378
C4	C1	H5	60.108	C4	H5	H7	118.273
C4	H5	H9	117.867	H5	C4	H6	118.273
H5	C4	H8	117.867	H6	C4	H8	114.015
H7	H5	H9	114.015	H10	C2	H11	107.466
H10	C2	H12	107.466	H11	C2	H12	107.780

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3PW91/6-311G*

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	-0.230
2	C	-0.648
3	H	0.215
4	C	-0.446
5	C	-0.446
6	H	0.227
7	H	0.227
8	H	0.224
9	H	0.224
10	H	0.209
11	H	0.223
12	H	0.223

	x	y	z	Total
	0.037	0.109	0.000	0.115
CHELPG
AIM
ESP

	x	y	z
x	6.186	-0.464	0.000
y	-0.464	6.823	0.000
z	0.000	0.000	6.320

<r²>	83.529
(<r²>)^1/2	9.139

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)