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	hartrees
Energy at 0K	-157.257191
Energy at 298.15K	-157.265740
HF Energy	-157.257191
Nuclear repulsion energy	124.035252

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3209	3091	46.68
2	A'	3132	3017	25.87
3	A'	3121	3006	23.35
4	A'	3081	2968	29.86
5	A'	3018	2907	46.31
6	A'	1533	1476	3.01
7	A'	1524	1468	6.96
8	A'	1440	1387	3.27
9	A'	1405	1354	2.81
10	A'	1241	1195	0.04
11	A'	1216	1171	0.02
12	A'	1050	1012	6.33
13	A'	1004	967	11.12
14	A'	943	908	3.07
15	A'	797	768	5.57
16	A'	771	742	1.85
17	A'	351	338	0.24
18	A"	3193	3075	0.38
19	A"	3115	3000	39.17
20	A"	3078	2965	44.73
21	A"	1521	1465	2.31
22	A"	1486	1432	2.33
23	A"	1208	1164	0.71
24	A"	1144	1102	0.00
25	A"	1118	1077	4.04
26	A"	1061	1022	1.74
27	A"	879	846	8.55
28	A"	817	787	4.95
29	A"	335	323	0.68
30	A"	221	213	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.404	0.000
C2	-0.882	1.285	0.000
H3	1.292	0.942	0.000
C4	0.347	-0.902	0.755
C5	0.347	-0.902	-0.755
H6	1.254	-1.205	1.268
H7	1.254	-1.205	-1.268
H8	-0.569	-1.192	1.261
H9	-0.569	-1.192	-1.261
H10	-1.796	0.682	0.000
H11	-0.911	1.929	0.885
H12	-0.911	1.929	-0.885

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5122	1.0874	1.5090	1.5090	2.2406	2.2406	2.2310	2.2310	2.1608	2.1662	2.1662
C2	1.5122		2.2010	2.6202	2.6202	3.5172	3.5172	2.7973	2.7973	1.0950	1.0952	1.0952
H3	1.0874	2.2010		2.2056	2.2056	2.4941	2.4941	3.0997	3.0997	3.0989	2.5714	2.5714
C4	1.5090	2.6202	2.2056		1.5107	1.0847	2.2381	1.0856	2.2334	2.7698	3.1011	3.5059
C5	1.5090	2.6202	2.2056	1.5107		2.2381	1.0847	2.2334	1.0856	2.7698	3.5059	3.1011
H6	2.2406	3.5172	2.4941	1.0847	2.2381		2.5369	1.8224	3.1175	3.8037	3.8284	4.3759
H7	2.2406	3.5172	2.4941	2.2381	1.0847	2.5369		3.1175	1.8224	3.8037	4.3759	3.8284
H8	2.2310	2.7973	3.0997	1.0856	2.2334	1.8224	3.1175		2.5218	2.5705	3.1626	3.8035
H9	2.2310	2.7973	3.0997	2.2334	1.0856	3.1175	1.8224	2.5218		2.5705	3.8035	3.1626
H10	2.1608	1.0950	3.0989	2.7698	2.7698	3.8037	3.8037	2.5705	2.5705		1.7671	1.7671
H11	2.1662	1.0952	2.5714	3.1011	3.5059	3.8284	4.3759	3.1626	3.8035	1.7671		1.7705
H12	2.1662	1.0952	2.5714	3.5059	3.1011	4.3759	3.8284	3.8035	3.1626	1.7671	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.936	C1	C2	H11	111.358
C1	C2	H12	111.358	C1	C4	H5	59.963
C1	C4	H6	118.588	C1	C4	H8	117.669
C1	H5	C4	59.963	C1	H5	H7	118.588
C1	H5	H9	117.669	C2	C1	C3	114.720
C2	C1	C4	120.286	C2	C1	H5	120.286
C3	C1	C4	115.358	C3	C1	H5	115.358
C4	C1	H5	60.074	C4	H5	H7	118.231
C4	H5	H9	117.753	H5	C4	H6	118.231
H5	C4	H8	117.753	H6	C4	H8	114.213
H7	H5	H9	114.213	H10	C2	H11	107.572
H10	C2	H12	107.572	H11	C2	H12	107.863

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: TPSSh/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	-0.212
2	C	-0.599
3	H	0.198
4	C	-0.418
5	C	-0.418
6	H	0.212
7	H	0.212
8	H	0.209
9	H	0.209
10	H	0.193
11	H	0.206
12	H	0.206

	x	y	z	Total
	0.045	0.103	0.000	0.113
CHELPG
AIM
ESP

	x	y	z
x	6.231	-0.480	0.000
y	-0.480	6.881	0.000
z	0.000	0.000	6.359

<r²>	83.805
(<r²>)^1/2	9.155

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: TPSSh/6-311G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)