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	hartrees
Energy at 0K	-156.987627
Energy at 298.15K	-156.996077
HF Energy	-156.987627
Nuclear repulsion energy	123.248334

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3137	21.15
2	A'	3070	3053	20.96
3	A'	3060	3042	12.52
4	A'	3037	3019	13.72
5	A'	2958	2941	36.21
6	A'	1448	1439	1.95
7	A'	1420	1411	8.18
8	A'	1365	1357	1.97
9	A'	1327	1319	2.72
10	A'	1200	1193	0.11
11	A'	1168	1162	0.02
12	A'	1012	1006	1.56
13	A'	976	970	11.20
14	A'	905	899	3.15
15	A'	782	777	6.33
16	A'	746	741	0.48
17	A'	354	352	0.26
18	A"	3141	3123	0.29
19	A"	3054	3037	21.92
20	A"	3034	3016	25.06
21	A"	1412	1404	2.17
22	A"	1384	1376	2.23
23	A"	1142	1135	0.52
24	A"	1085	1079	0.17
25	A"	1061	1054	4.59
26	A"	1010	1004	1.08
27	A"	860	855	6.33
28	A"	781	777	3.87
29	A"	330	328	0.65
30	A"	223	221	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.406	0.000
C2	-0.882	1.289	0.000
H3	1.305	0.953	0.000
C4	0.347	-0.906	0.759
C5	0.347	-0.906	-0.759
H6	1.266	-1.214	1.280
H7	1.266	-1.214	-1.280
H8	-0.583	-1.197	1.271
H9	-0.583	-1.197	-1.271
H10	-1.810	0.680	0.000
H11	-0.913	1.944	0.896
H12	-0.913	1.944	-0.896

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5133	1.1030	1.5154	1.5154	2.2593	2.2593	2.2472	2.2472	2.1746	2.1810	2.1810
C2	1.5133		2.2123	2.6273	2.6273	3.5373	3.5373	2.8079	2.8079	1.1102	1.1104	1.1104
H3	1.1030	2.2123		2.2245	2.2245	2.5168	2.5168	3.1309	3.1309	3.1269	2.5895	2.5895
C4	1.5154	2.6273	2.2245		1.5175	1.1000	2.2570	1.1011	2.2514	2.7829	3.1188	3.5281
C5	1.5154	2.6273	2.2245	1.5175		2.2570	1.1000	2.2514	1.1011	2.7829	3.5281	3.1188
H6	2.2593	3.5373	2.5168	1.1000	2.2570		2.5597	1.8488	3.1502	3.8320	3.8553	4.4105
H7	2.2593	3.5373	2.5168	2.2570	1.1000	2.5597		3.1502	1.8488	3.8320	4.4105	3.8553
H8	2.2472	2.8079	3.1309	1.1011	2.2514	1.8488	3.1502		2.5415	2.5776	3.1800	3.8300
H9	2.2472	2.8079	3.1309	2.2514	1.1011	3.1502	1.8488	2.5415		2.5776	3.8300	3.1800
H10	2.1746	1.1102	3.1269	2.7829	2.7829	3.8320	3.8320	2.5776	2.5776		1.7899	1.7899
H11	2.1810	1.1104	2.5895	3.1188	3.5281	3.8553	4.4105	3.1800	3.8300	1.7899		1.7927
H12	2.1810	1.1104	2.5895	3.5281	3.1188	4.4105	3.8553	3.8300	3.1800	1.7899	1.7927

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.044	C1	C2	H11	111.542
C1	C2	H12	111.542	C1	C4	H5	59.954
C1	C4	H6	118.649	C1	C4	H8	117.506
C1	H5	C4	59.954	C1	H5	H7	118.649
C1	H5	H9	117.506	C2	C1	C3	114.565
C2	C1	C4	120.336	C2	C1	H5	120.336
C3	C1	C4	115.429	C3	C1	H5	115.429
C4	C1	H5	60.092	C4	H5	H7	118.278
C4	H5	H9	117.711	H5	C4	H6	118.278
H5	C4	H8	117.711	H6	C4	H8	114.276
H7	H5	H9	114.276	H10	C2	H11	107.422
H10	C2	H12	107.422	H11	C2	H12	107.657

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

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	-0.147
2	C	-0.001
3	H	0.001
4	C	-0.029
5	C	-0.029
6	H	0.030
7	H	0.030
8	H	0.027
9	H	0.027
10	H	0.022
11	H	0.034
12	H	0.034

	x	y	z	Total
	0.024	0.134	0.000	0.136
CHELPG
AIM
ESP

	x	y	z
x	6.421	-0.512	0.000
y	-0.512	6.943	0.000
z	0.000	0.000	6.387

<r²>	84.543
(<r²>)^1/2	9.195

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)