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	hartrees
Energy at 0K	-157.187740
Energy at 298.15K	-157.196348
HF Energy	-157.187740
Nuclear repulsion energy	124.412740

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3261	3103	23.66
2	A'	3180	3026	19.07
3	A'	3170	3016	14.22
4	A'	3139	2986	18.39
5	A'	3060	2912	33.56
6	A'	1539	1464	1.38
7	A'	1516	1442	7.76
8	A'	1447	1376	3.07
9	A'	1406	1338	2.30
10	A'	1254	1193	0.13
11	A'	1224	1165	0.05
12	A'	1075	1023	5.32
13	A'	1020	971	11.48
14	A'	951	905	3.45
15	A'	813	773	6.56
16	A'	783	745	1.01
17	A'	365	347	0.21
18	A"	3248	3090	0.25
19	A"	3165	3011	23.73
20	A"	3138	2986	28.06
21	A"	1508	1435	1.79
22	A"	1483	1411	2.33
23	A"	1207	1149	0.54
24	A"	1152	1096	0.28
25	A"	1119	1065	5.65
26	A"	1081	1029	1.65
27	A"	899	856	7.13
28	A"	825	785	5.11
29	A"	345	328	0.79
30	A"	228	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.402	0.000
C2	-0.878	1.281	0.000
H3	1.290	0.941	0.000
C4	0.346	-0.899	0.752
C5	0.346	-0.899	-0.752
H6	1.251	-1.202	1.266
H7	1.251	-1.202	-1.266
H8	-0.570	-1.188	1.258
H9	-0.570	-1.188	-1.258
H10	-1.791	0.677	0.000
H11	-0.908	1.924	0.884
H12	-0.908	1.924	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5067	1.0872	1.5023	1.5023	2.2350	2.2350	2.2245	2.2245	2.1544	2.1614	2.1614
C2	1.5067		2.1941	2.6102	2.6102	3.5071	3.5071	2.7879	2.7879	1.0942	1.0942	1.0942
H3	1.0872	2.1941		2.2004	2.2004	2.4896	2.4896	3.0942	3.0942	3.0919	2.5647	2.5647
C4	1.5023	2.6102	2.2004		1.5040	1.0844	2.2327	1.0853	2.2276	2.7595	3.0916	3.4955
C5	1.5023	2.6102	2.2004	1.5040		2.2327	1.0844	2.2276	1.0853	2.7595	3.4955	3.0916
H6	2.2350	3.5071	2.4896	1.0844	2.2327		2.5326	1.8208	3.1125	3.7933	3.8183	4.3657
H7	2.2350	3.5071	2.4896	2.2327	1.0844	2.5326		3.1125	1.8208	3.7933	4.3657	3.8183
H8	2.2245	2.7879	3.0942	1.0853	2.2276	1.8208	3.1125		2.5162	2.5600	3.1528	3.7936
H9	2.2245	2.7879	3.0942	2.2276	1.0853	3.1125	1.8208	2.5162		2.5600	3.7936	3.1528
H10	2.1544	1.0942	3.0919	2.7595	2.7595	3.7933	3.7933	2.5600	2.5600		1.7655	1.7655
H11	2.1614	1.0942	2.5647	3.0916	3.4955	3.8183	4.3657	3.1528	3.7936	1.7655		1.7689
H12	2.1614	1.0942	2.5647	3.4955	3.0916	4.3657	3.8183	3.7936	3.1528	1.7655	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.858	C1	C2	H11	111.418
C1	C2	H12	111.418	C1	C4	H5	59.962
C1	C4	H6	118.651	C1	C4	H8	117.656
C1	H5	C4	59.962	C1	H5	H7	118.651
C1	H5	H9	117.656	C2	C1	C3	114.570
C2	C1	C4	120.329	C2	C1	H5	120.329
C3	C1	C4	115.438	C3	C1	H5	115.438
C4	C1	H5	60.076	C4	H5	H7	118.310
C4	H5	H9	117.793	H5	C4	H6	118.310
H5	C4	H8	117.793	H6	C4	H8	114.111
H7	H5	H9	114.111	H10	C2	H11	107.554
H10	C2	H12	107.554	H11	C2	H12	107.857

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: mPW1PW91/6-31G**

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	-0.122
2	C	-0.388
3	H	0.133
4	C	-0.280
5	C	-0.280
6	H	0.137
7	H	0.137
8	H	0.136
9	H	0.136
10	H	0.124
11	H	0.134
12	H	0.134

	x	y	z	Total
	0.016	0.105	0.000	0.106
CHELPG
AIM
ESP

	x	y	z
x	5.875	-0.405	0.000
y	-0.405	6.323	0.000
z	0.000	0.000	5.915

<r²>	83.014
(<r²>)^1/2	9.111

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: mPW1PW91/6-31G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)