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	hartrees
Energy at 0K	-157.044005
Energy at 298.15K	-157.052473
HF Energy	-157.044005
Nuclear repulsion energy	123.904105

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3114	22.84
2	A'	3070	3033	17.76
3	A'	3064	3027	13.18
4	A'	3025	2988	18.46
5	A'	2957	2921	35.39
6	A'	1460	1443	1.25
7	A'	1448	1430	9.45
8	A'	1374	1357	4.18
9	A'	1347	1331	1.98
10	A'	1204	1190	0.01
11	A'	1175	1161	0.01
12	A'	1011	999	5.09
13	A'	979	967	12.33
14	A'	913	902	2.43
15	A'	780	770	5.94
16	A'	751	742	1.30
17	A'	353	349	0.18
18	A"	3137	3099	0.27
19	A"	3060	3023	25.21
20	A"	3021	2984	26.16
21	A"	1440	1422	2.23
22	A"	1418	1401	3.29
23	A"	1156	1142	0.70
24	A"	1098	1084	0.04
25	A"	1072	1059	4.39
26	A"	1026	1013	1.42
27	A"	856	846	7.06
28	A"	792	783	4.73
29	A"	336	331	0.69
30	A"	221	219	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.402	0.000
C2	-0.880	1.287	0.000
H3	1.294	0.944	0.000
C4	0.346	-0.902	0.755
C5	0.346	-0.902	-0.755
H6	1.256	-1.208	1.271
H7	1.256	-1.208	-1.271
H8	-0.573	-1.192	1.265
H9	-0.573	-1.192	-1.265
H10	-1.798	0.682	0.000
H11	-0.906	1.933	0.889
H12	-0.906	1.933	-0.889

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5126	1.0920	1.5064	1.5064	2.2433	2.2433	2.2321	2.2321	2.1623	2.1691	2.1691
C2	1.5126		2.2007	2.6201	2.6201	3.5215	3.5215	2.7994	2.7994	1.0994	1.0996	1.0996
H3	1.0920	2.2007		2.2083	2.2083	2.4997	2.4997	3.1059	3.1059	3.1028	2.5705	2.5705
C4	1.5064	2.6201	2.2083		1.5101	1.0894	2.2414	1.0902	2.2378	2.7703	3.1024	3.5086
C5	1.5064	2.6201	2.2083	1.5101		2.2414	1.0894	2.2378	1.0902	2.7703	3.5086	3.1024
H6	2.2433	3.5215	2.4997	1.0894	2.2414		2.5410	1.8290	3.1260	3.8092	3.8323	4.3825
H7	2.2433	3.5215	2.4997	2.2414	1.0894	2.5410		3.1260	1.8290	3.8092	4.3825	3.8323
H8	2.2321	2.7994	3.1059	1.0902	2.2378	1.8290	3.1260		2.5292	2.5707	3.1650	3.8099
H9	2.2321	2.7994	3.1059	2.2378	1.0902	3.1260	1.8290	2.5292		2.5707	3.8099	3.1650
H10	2.1623	1.0994	3.1028	2.7703	2.7703	3.8092	3.8092	2.5707	2.5707		1.7757	1.7757
H11	2.1691	1.0996	2.5705	3.1024	3.5086	3.8323	4.3825	3.1650	3.8099	1.7757		1.7785
H12	2.1691	1.0996	2.5705	3.5086	3.1024	4.3825	3.8323	3.8099	3.1650	1.7757	1.7785

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.761	C1	C2	H11	111.294
C1	C2	H12	111.294	C1	C4	H5	59.918
C1	C4	H6	118.703	C1	C4	H8	117.659
C1	H5	C4	59.918	C1	H5	H7	118.703
C1	H5	H9	117.659	C2	C1	C3	114.363
C2	C1	C4	120.432	C2	C1	H5	120.432
C3	C1	C4	115.477	C3	C1	H5	115.477
C4	C1	H5	60.164	C4	H5	H7	118.240
C4	H5	H9	117.864	H5	C4	H6	118.240
H5	C4	H8	117.864	H6	C4	H8	114.094
H7	H5	H9	114.094	H10	C2	H11	107.699
H10	C2	H12	107.699	H11	C2	H12	107.931

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBE/Def2TZVPP

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	-0.006
2	C	-0.233
3	H	0.067
4	C	-0.163
5	C	-0.163
6	H	0.073
7	H	0.073
8	H	0.066
9	H	0.066
10	H	0.066
11	H	0.078
12	H	0.078

	x	y	z	Total
	0.039	0.130	0.000	0.135
CHELPG
AIM
ESP

	x	y	z
x	6.954	-0.562	0.000
y	-0.562	7.796	0.000
z	0.000	0.000	7.180

<r²>	84.071
(<r²>)^1/2	9.169

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBE/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)