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	hartrees
Energy at 0K	-157.036244
Energy at 298.15K	-157.044731
HF Energy	-157.036244
Nuclear repulsion energy	123.804502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3152	3117	23.29
2	A'	3071	3037	19.24
3	A'	3064	3030	12.70
4	A'	3027	2993	18.76
5	A'	2958	2925	35.45
6	A'	1463	1447	1.34
7	A'	1452	1436	10.41
8	A'	1377	1362	4.53
9	A'	1350	1335	1.77
10	A'	1206	1192	0.00
11	A'	1177	1164	0.00
12	A'	1011	999	7.72
13	A'	980	969	13.42
14	A'	916	906	2.95
15	A'	781	772	6.05
16	A'	754	745	2.09
17	A'	356	352	0.23
18	A"	3137	3102	0.30
19	A"	3060	3026	25.98
20	A"	3024	2990	27.48
21	A"	1443	1427	2.42
22	A"	1421	1405	3.97
23	A"	1158	1145	0.92
24	A"	1098	1086	0.04
25	A"	1073	1061	4.90
26	A"	1025	1013	2.13
27	A"	854	845	7.69
28	A"	796	787	5.32
29	A"	337	333	0.85
30	A"	222	219	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.404	0.000
C2	-0.881	1.285	0.000
H3	1.297	0.946	0.000
C4	0.347	-0.902	0.757
C5	0.347	-0.902	-0.757
H6	1.257	-1.209	1.273
H7	1.257	-1.209	-1.273
H8	-0.575	-1.191	1.264
H9	-0.575	-1.191	-1.264
H10	-1.799	0.678	0.000
H11	-0.911	1.933	0.890
H12	-0.911	1.933	-0.890

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5109	1.0937	1.5100	1.5100	2.2477	2.2477	2.2349	2.2349	2.1635	2.1707	2.1707
C2	1.5109		2.2041	2.6201	2.6201	3.5231	3.5231	2.7970	2.7970	1.1013	1.1014	1.1014
H3	1.0937	2.2041		2.2118	2.2118	2.5031	2.5031	3.1099	3.1099	3.1080	2.5774	2.5774
C4	1.5100	2.6201	2.2118		1.5131	1.0907	2.2453	1.0917	2.2400	2.7704	3.1049	3.5120
C5	1.5100	2.6201	2.2118	1.5131		2.2453	1.0907	2.2400	1.0917	2.7704	3.5120	3.1049
H6	2.2477	3.5231	2.5031	1.0907	2.2453		2.5456	1.8330	3.1299	3.8109	3.8369	4.3879
H7	2.2477	3.5231	2.5031	2.2453	1.0907	2.5456		3.1299	1.8330	3.8109	4.3879	3.8369
H8	2.2349	2.7970	3.1099	1.0917	2.2400	1.8330	3.1299		2.5285	2.5667	3.1643	3.8098
H9	2.2349	2.7970	3.1099	2.2400	1.0917	3.1299	1.8330	2.5285		2.5667	3.8098	3.1643
H10	2.1635	1.1013	3.1080	2.7704	2.7704	3.8109	3.8109	2.5667	2.5667		1.7769	1.7769
H11	2.1707	1.1014	2.5774	3.1049	3.5120	3.8369	4.3879	3.1643	3.8098	1.7769		1.7804
H12	2.1707	1.1014	2.5774	3.5120	3.1049	4.3879	3.8369	3.8098	3.1643	1.7769	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.861	C1	C2	H11	111.429
C1	C2	H12	111.429	C1	C4	H5	59.933
C1	C4	H6	118.710	C1	C4	H8	117.506
C1	H5	C4	59.933	C1	H5	H7	118.710
C1	H5	H9	117.506	C2	C1	C3	114.661
C2	C1	C4	120.297	C2	C1	H5	120.297
C3	C1	C4	115.377	C3	C1	H5	115.377
C4	C1	H5	60.133	C4	H5	H7	118.250
C4	H5	H9	117.716	H5	C4	H6	118.250
H5	C4	H8	117.716	H6	C4	H8	114.260
H7	H5	H9	114.260	H10	C2	H11	107.548
H10	C2	H12	107.548	H11	C2	H12	107.841

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBE/TZVP

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	-0.101
2	C	-0.352
3	H	0.158
4	C	-0.310
5	C	-0.310
6	H	0.145
7	H	0.145
8	H	0.137
9	H	0.137
10	H	0.106
11	H	0.123
12	H	0.123

	x	y	z	Total
	0.031	0.143	0.000	0.146
CHELPG
AIM
ESP

	x	y	z
x	6.834	-0.522	0.000
y	-0.522	7.623	0.000
z	0.000	0.000	7.050

<r²>	84.169
(<r²>)^1/2	9.174

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBE/TZVP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)