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	hartrees
Energy at 0K	-156.981410
Energy at 298.15K	-156.989873
HF Energy	-156.981410
Nuclear repulsion energy	123.442945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3164	3112	27.12
2	A'	3081	3030	11.42
3	A'	3078	3027	25.83
4	A'	3042	2992	17.96
5	A'	2971	2922	35.74
6	A'	1490	1466	1.08
7	A'	1481	1456	7.64
8	A'	1402	1379	2.75
9	A'	1368	1346	3.22
10	A'	1218	1198	0.13
11	A'	1189	1170	0.08
12	A'	1029	1012	5.40
13	A'	987	971	11.02
14	A'	923	908	3.57
15	A'	787	774	5.66
16	A'	757	744	0.82
17	A'	354	348	0.22
18	A"	3150	3098	0.35
19	A"	3074	3024	25.76
20	A"	3041	2991	29.27
21	A"	1474	1450	2.05
22	A"	1444	1421	1.76
23	A"	1170	1151	0.55
24	A"	1111	1093	0.23
25	A"	1085	1067	4.91
26	A"	1031	1014	2.03
27	A"	866	852	5.83
28	A"	796	783	4.88
29	A"	329	324	0.80
30	A"	223	220	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.405	0.000
C2	-0.882	1.290	0.000
H3	1.300	0.950	0.000
C4	0.347	-0.906	0.758
C5	0.347	-0.906	-0.758
H6	1.260	-1.212	1.278
H7	1.260	-1.212	-1.278
H8	-0.577	-1.198	1.269
H9	-0.577	-1.198	-1.269
H10	-1.805	0.683	0.000
H11	-0.912	1.941	0.893
H12	-0.912	1.941	-0.893

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5148	1.0975	1.5141	1.5141	2.2547	2.2547	2.2434	2.2434	2.1698	2.1777	2.1777
C2	1.5148		2.2083	2.6283	2.6283	3.5336	3.5336	2.8096	2.8096	1.1049	1.1050	1.1050
H3	1.0975	2.2083		2.2194	2.2194	2.5124	2.5124	3.1216	3.1216	3.1161	2.5833	2.5833
C4	1.5141	2.6283	2.2194		1.5154	1.0946	2.2523	1.0956	2.2464	2.7799	3.1158	3.5233
C5	1.5141	2.6283	2.2194	1.5154		2.2523	1.0946	2.2464	1.0956	2.7799	3.5233	3.1158
H6	2.2547	3.5336	2.5124	1.0946	2.2523		2.5569	1.8367	3.1405	3.8233	3.8484	4.4018
H7	2.2547	3.5336	2.5124	2.2523	1.0946	2.5569		3.1405	1.8367	3.8233	4.4018	3.8484
H8	2.2434	2.8096	3.1216	1.0956	2.2464	1.8367	3.1405		2.5380	2.5795	3.1786	3.8256
H9	2.2434	2.8096	3.1216	2.2464	1.0956	3.1405	1.8367	2.5380		2.5795	3.8256	3.1786
H10	2.1698	1.1049	3.1161	2.7799	2.7799	3.8233	3.8233	2.5795	2.5795		1.7821	1.7821
H11	2.1777	1.1050	2.5833	3.1158	3.5233	3.8484	4.4018	3.1786	3.8256	1.7821		1.7856
H12	2.1777	1.1050	2.5833	3.5233	3.1158	4.4018	3.8484	3.8256	3.1786	1.7821	1.7856

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.869	C1	C2	H11	111.494
C1	C2	H12	111.494	C1	C4	H5	59.972
C1	C4	H6	118.722	C1	C4	H8	117.659
C1	H5	C4	59.972	C1	H5	H7	118.722
C1	H5	H9	117.659	C2	C1	C3	114.468
C2	C1	C4	120.396	C2	C1	H5	120.396
C3	C1	C4	115.460	C3	C1	H5	115.460
C4	C1	H5	60.057	C4	H5	H7	118.406
C4	H5	H9	117.820	H5	C4	H6	118.406
H5	C4	H8	117.820	H6	C4	H8	113.988
H7	H5	H9	113.988	H10	C2	H11	107.497
H10	C2	H12	107.497	H11	C2	H12	107.796

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBEultrafine/6-31G*

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	-0.102
2	C	-0.489
3	H	0.150
4	C	-0.333
5	C	-0.333
6	H	0.159
7	H	0.159
8	H	0.158
9	H	0.158
10	H	0.152
11	H	0.160
12	H	0.160

	x	y	z	Total
	0.024	0.104	0.000	0.107
CHELPG
AIM
ESP

	x	y	z
x	5.987	-0.444	0.000
y	-0.444	6.440	0.000
z	0.000	0.000	5.987

<r²>	84.153
(<r²>)^1/2	9.173

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBEultrafine/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)