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	hartrees
Energy at 0K	-156.350815
Energy at 298.15K	-156.359426
HF Energy	-156.350815
Nuclear repulsion energy	123.501472

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3252	3138	20.52
2	A'	3175	3063	12.88
3	A'	3161	3050	9.53
4	A'	3100	2991	20.51
5	A'	3040	2933	28.93
6	A'	1567	1512	7.86
7	A'	1536	1482	3.13
8	A'	1469	1417	4.47
9	A'	1409	1360	1.46
10	A'	1244	1200	0.32
11	A'	1199	1157	0.03
12	A'	1076	1038	23.93
13	A'	1001	965	0.14
14	A'	950	917	7.05
15	A'	806	778	1.32
16	A'	760	733	6.70
17	A'	369	356	0.18
18	A"	3235	3122	0.18
19	A"	3156	3045	17.58
20	A"	3095	2987	28.53
21	A"	1560	1506	2.41
22	A"	1518	1464	4.43
23	A"	1213	1171	0.75
24	A"	1172	1131	1.77
25	A"	1134	1094	6.80
26	A"	1104	1065	2.35
27	A"	856	826	0.09
28	A"	832	803	13.94
29	A"	350	337	1.24
30	A"	225	217	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	0.418	0.000
C2	-0.900	1.272	0.000
H3	1.290	0.970	0.000
C4	0.355	-0.901	0.765
C5	0.355	-0.901	-0.765
H6	1.265	-1.201	1.270
H7	1.265	-1.201	-1.270
H8	-0.564	-1.183	1.268
H9	-0.564	-1.183	-1.268
H10	-1.795	0.639	0.000
H11	-0.939	1.914	0.889
H12	-0.939	1.914	-0.889

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5177	1.0857	1.5243	1.5243	2.2499	2.2499	2.2388	2.2388	2.1612	2.1682	2.1682
C2	1.5177		2.2106	2.6228	2.6228	3.5235	3.5235	2.7831	2.7831	1.0965	1.0968	1.0968
H3	1.0857	2.2106		2.2263	2.2263	2.5147	2.5147	3.1103	3.1103	3.1027	2.5786	2.5786
C4	1.5243	2.6228	2.2263		1.5293	1.0836	2.2490	1.0842	2.2477	2.7526	3.1001	3.5111
C5	1.5243	2.6228	2.2263	1.5293		2.2490	1.0836	2.2477	1.0842	2.7526	3.5111	3.1001
H6	2.2499	3.5235	2.5147	1.0836	2.2490		2.5395	1.8287	3.1276	3.7898	3.8348	4.3839
H7	2.2499	3.5235	2.5147	2.2490	1.0836	2.5395		3.1276	1.8287	3.7898	4.3839	3.8348
H8	2.2388	2.7831	3.1103	1.0842	2.2477	1.8287	3.1276		2.5350	2.5381	3.1422	3.7919
H9	2.2388	2.7831	3.1103	2.2477	1.0842	3.1276	1.8287	2.5350		2.5381	3.7919	3.1422
H10	2.1612	1.0965	3.1027	2.7526	2.7526	3.7898	3.7898	2.5381	2.5381		1.7742	1.7742
H11	2.1682	1.0968	2.5786	3.1001	3.5111	3.8348	4.3839	3.1422	3.7919	1.7742		1.7770
H12	2.1682	1.0968	2.5786	3.5111	3.1001	4.3839	3.8348	3.7919	3.1422	1.7742	1.7770

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.490	C1	C2	H11	111.026
C1	C2	H12	111.026	C1	C4	H5	59.891
C1	C4	H6	118.266	C1	C4	H8	117.247
C1	H5	C4	59.891	C1	H5	H7	118.266
C1	H5	H9	117.247	C2	C1	C3	115.226
C2	C1	C4	119.127	C2	C1	H5	119.127
C3	C1	C4	116.072	C3	C1	H5	116.072
C4	C1	H5	60.217	C4	H5	H7	117.785
C4	H5	H9	117.635	H5	C4	H6	117.785
H5	C4	H8	117.635	H6	C4	H8	115.034
H7	H5	H9	115.034	H10	C2	H11	107.984
H10	C2	H12	107.984	H11	C2	H12	108.212

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYP/3-21G

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	-0.247
2	C	-0.542
3	H	0.194
4	C	-0.378
5	C	-0.378
6	H	0.197
7	H	0.197
8	H	0.196
9	H	0.196
10	H	0.183
11	H	0.190
12	H	0.190

	x	y	z	Total
	0.001	0.105	0.000	0.105
CHELPG
AIM
ESP

	x	y	z
x	5.478	-0.385	0.000
y	-0.385	5.862	0.000
z	0.000	0.000	5.530

<r²>	83.993
(<r²>)^1/2	9.165

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3LYP/3-21G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)