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	hartrees
Energy at 0K	-157.012839
Energy at 298.15K	-157.021309
HF Energy	-157.012839
Nuclear repulsion energy	123.605519

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3145	3112	37.23
2	A'	3065	3033	23.79
3	A'	3057	3025	19.45
4	A'	3023	2991	22.01
5	A'	2957	2926	41.00
6	A'	1477	1461	1.56
7	A'	1467	1452	11.44
8	A'	1389	1374	4.57
9	A'	1359	1345	1.69
10	A'	1212	1200	0.03
11	A'	1183	1171	0.00
12	A'	1014	1003	4.69
13	A'	979	969	16.03
14	A'	920	910	3.08
15	A'	783	775	5.96
16	A'	756	748	1.69
17	A'	355	351	0.22
18	A"	3129	3096	0.37
19	A"	3052	3020	33.17
20	A"	3020	2989	35.31
21	A"	1462	1447	3.14
22	A"	1429	1415	4.27
23	A"	1165	1153	0.85
24	A"	1100	1088	0.05
25	A"	1078	1067	4.89
26	A"	1018	1008	2.25
27	A"	858	849	7.17
28	A"	797	788	5.43
29	A"	334	330	0.83
30	A"	218	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.405	0.000
C2	-0.880	1.289	0.000
H3	1.299	0.946	0.000
C4	0.347	-0.905	0.757
C5	0.347	-0.905	-0.757
H6	1.258	-1.211	1.276
H7	1.258	-1.211	-1.276
H8	-0.575	-1.196	1.268
H9	-0.575	-1.196	-1.268
H10	-1.804	0.687	0.000
H11	-0.910	1.939	0.890
H12	-0.910	1.939	-0.890

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5123	1.0955	1.5126	1.5126	2.2514	2.2514	2.2402	2.2402	2.1689	2.1742	2.1742
C2	1.5123		2.2058	2.6252	2.6252	3.5284	3.5284	2.8063	2.8063	1.1026	1.1026	1.1026
H3	1.0955	2.2058		2.2150	2.2150	2.5065	2.5065	3.1158	3.1158	3.1135	2.5807	2.5807
C4	1.5126	2.6252	2.2150		1.5145	1.0924	2.2490	1.0934	2.2439	2.7808	3.1120	3.5188
C5	1.5126	2.6252	2.2150	1.5145		2.2490	1.0924	2.2439	1.0934	2.7808	3.5188	3.1120
H6	2.2514	3.5284	2.5065	1.0924	2.2490		2.5517	1.8336	3.1355	3.8219	3.8435	4.3951
H7	2.2514	3.5284	2.5065	2.2490	1.0924	2.5517		3.1355	1.8336	3.8219	4.3951	3.8435
H8	2.2402	2.8063	3.1158	1.0934	2.2439	1.8336	3.1355		2.5352	2.5812	3.1752	3.8205
H9	2.2402	2.8063	3.1158	2.2439	1.0934	3.1355	1.8336	2.5352		2.5812	3.8205	3.1752
H10	2.1689	1.1026	3.1135	2.7808	2.7808	3.8219	3.8219	2.5812	2.5812		1.7768	1.7768
H11	2.1742	1.1026	2.5807	3.1120	3.5188	3.8435	4.3951	3.1752	3.8205	1.7768		1.7807
H12	2.1742	1.1026	2.5807	3.5188	3.1120	4.3951	3.8435	3.8205	3.1752	1.7768	1.7807

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.121	C1	C2	H11	111.536
C1	C2	H12	111.536	C1	C4	H5	59.959
C1	C4	H6	118.704	C1	C4	H8	117.653
C1	H5	C4	59.959	C1	H5	H7	118.704
C1	H5	H9	117.653	C2	C1	C3	114.579
C2	C1	C4	120.423	C2	C1	H5	120.423
C3	C1	C4	115.332	C3	C1	H5	115.332
C4	C1	H5	60.082	C4	H5	H7	118.343
C4	H5	H9	117.824	H5	C4	H6	118.343
H5	C4	H8	117.824	H6	C4	H8	114.043
H7	H5	H9	114.043	H10	C2	H11	107.365
H10	C2	H12	107.365	H11	C2	H12	107.701

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBE/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	-0.213
2	C	-0.638
3	H	0.207
4	C	-0.431
5	C	-0.431
6	H	0.218
7	H	0.218
8	H	0.215
9	H	0.215
10	H	0.203
11	H	0.217
12	H	0.217

	x	y	z	Total
	0.046	0.107	0.000	0.116
CHELPG
AIM
ESP

	x	y	z
x	6.431	-0.505	0.000
y	-0.505	7.075	0.000
z	0.000	0.000	6.516

<r²>	84.388
(<r²>)^1/2	9.186

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBE/6-311G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)