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	hartrees
Energy at 0K	-157.228757
Energy at 298.15K	-157.237376
HF Energy	-157.228757
Nuclear repulsion energy	124.693541

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3243	3094	22.47
2	A'	3165	3019	17.86
3	A'	3153	3008	11.99
4	A'	3117	2974	19.37
5	A'	3045	2905	33.64
6	A'	1523	1453	1.72
7	A'	1504	1435	10.25
8	A'	1434	1368	4.21
9	A'	1400	1336	1.53
10	A'	1248	1190	0.00
11	A'	1219	1163	0.00
12	A'	1061	1012	6.85
13	A'	1014	967	13.32
14	A'	948	905	3.37
15	A'	808	771	6.88
16	A'	782	746	2.45
17	A'	366	349	0.22
18	A"	3229	3080	0.24
19	A"	3148	3004	23.93
20	A"	3114	2971	27.92
21	A"	1495	1427	2.38
22	A"	1473	1405	4.34
23	A"	1203	1148	0.82
24	A"	1147	1095	0.12
25	A"	1115	1064	5.39
26	A"	1076	1026	1.77
27	A"	890	849	9.13
28	A"	826	788	5.52
29	A"	348	332	0.84
30	A"	225	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.401	0.000
C2	-0.877	1.276	0.000
H3	1.288	0.939	0.000
C4	0.345	-0.896	0.751
C5	0.345	-0.896	-0.751
H6	1.250	-1.199	1.262
H7	1.250	-1.199	-1.262
H8	-0.569	-1.183	1.255
H9	-0.569	-1.183	-1.255
H10	-1.787	0.672	0.000
H11	-0.907	1.918	0.883
H12	-0.907	1.918	-0.883

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5032	1.0848	1.4988	1.4988	2.2299	2.2299	2.2182	2.2182	2.1496	2.1563	2.1563
C2	1.5032		2.1908	2.6029	2.6029	3.4990	3.4990	2.7776	2.7776	1.0924	1.0925	1.0925
H3	1.0848	2.1908		2.1950	2.1950	2.4833	2.4833	3.0862	3.0862	3.0864	2.5603	2.5603
C4	1.4988	2.6029	2.1950		1.5020	1.0821	2.2276	1.0830	2.2230	2.7512	3.0830	3.4869
C5	1.4988	2.6029	2.1950	1.5020		2.2276	1.0821	2.2230	1.0830	2.7512	3.4869	3.0830
H6	2.2299	3.4990	2.4833	1.0821	2.2276		2.5242	1.8190	3.1053	3.7836	3.8097	4.3558
H7	2.2299	3.4990	2.4833	2.2276	1.0821	2.5242		3.1053	1.8190	3.7836	4.3558	3.8097
H8	2.2182	2.7776	3.0862	1.0830	2.2230	1.8190	3.1053		2.5093	2.5489	3.1416	3.7818
H9	2.2182	2.7776	3.0862	2.2230	1.0830	3.1053	1.8190	2.5093		2.5489	3.7818	3.1416
H10	2.1496	1.0924	3.0864	2.7512	2.7512	3.7836	3.7836	2.5489	2.5489		1.7632	1.7632
H11	2.1563	1.0925	2.5603	3.0830	3.4869	3.8097	4.3558	3.1416	3.7818	1.7632		1.7665
H12	2.1563	1.0925	2.5603	3.4869	3.0830	4.3558	3.8097	3.7818	3.1416	1.7632	1.7665

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.835	C1	C2	H11	111.363
C1	C2	H12	111.363	C1	C4	H5	59.929
C1	C4	H6	118.649	C1	C4	H8	117.545
C1	H5	C4	59.929	C1	H5	H7	118.649
C1	H5	H9	117.545	C2	C1	C3	114.710
C2	C1	C4	120.235	C2	C1	H5	120.235
C3	C1	C4	115.397	C3	C1	H5	115.397
C4	C1	H5	60.142	C4	H5	H7	118.186
C4	H5	H9	117.714	H5	C4	H6	118.186
H5	C4	H8	117.714	H6	C4	H8	114.316
H7	H5	H9	114.316	H10	C2	H11	107.610
H10	C2	H12	107.610	H11	C2	H12	107.885

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: mPW1PW91/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	-0.094
2	C	-0.341
3	H	0.154
4	C	-0.309
5	C	-0.309
6	H	0.143
7	H	0.143
8	H	0.136
9	H	0.136
10	H	0.104
11	H	0.119
12	H	0.119

	x	y	z
x	6.490	-0.468	0.000
y	-0.468	7.226	0.000
z	0.000	0.000	6.716

<r²>	82.995
(<r²>)^1/2	9.110

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: mPW1PW91/TZVP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)