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	hartrees
Energy at 0K	-157.067457
Energy at 298.15K	-157.076066
HF Energy	-157.067457
Nuclear repulsion energy	124.528433

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3107	26.49
2	A'	3156	3031	19.09
3	A'	3144	3019	13.33
4	A'	3108	2985	21.45
5	A'	3036	2916	34.72
6	A'	1519	1459	1.84
7	A'	1496	1437	10.90
8	A'	1429	1372	4.15
9	A'	1391	1336	1.47
10	A'	1246	1197	0.04
11	A'	1215	1167	0.00
12	A'	1058	1017	5.15
13	A'	1013	973	15.40
14	A'	944	906	3.03
15	A'	809	777	7.59
16	A'	779	748	1.12
17	A'	365	350	0.21
18	A"	3220	3092	0.27
19	A"	3138	3014	24.87
20	A"	3107	2984	30.38
21	A"	1487	1429	2.54
22	A"	1462	1404	4.95
23	A"	1196	1148	0.77
24	A"	1141	1096	0.14
25	A"	1109	1065	5.64
26	A"	1068	1025	1.79
27	A"	894	859	8.43
28	A"	820	787	5.31
29	A"	346	332	0.77
30	A"	227	218	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.403	0.000
C2	-0.879	1.276	0.000
H3	1.290	0.942	0.000
C4	0.346	-0.896	0.752
C5	0.346	-0.896	-0.752
H6	1.252	-1.200	1.265
H7	1.252	-1.200	-1.265
H8	-0.571	-1.183	1.257
H9	-0.571	-1.183	-1.257
H10	-1.789	0.668	0.000
H11	-0.911	1.920	0.885
H12	-0.911	1.920	-0.885

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5045	1.0868	1.5009	1.5009	2.2336	2.2336	2.2212	2.2212	2.1519	2.1600	2.1600
C2	1.5045		2.1944	2.6048	2.6048	3.5030	3.5030	2.7785	2.7785	1.0947	1.0947	1.0947
H3	1.0868	2.1944		2.1988	2.1988	2.4879	2.4879	3.0911	3.0911	3.0913	2.5661	2.5661
C4	1.5009	2.6048	2.1988		1.5038	1.0840	2.2312	1.0851	2.2264	2.7518	3.0868	3.4914
C5	1.5009	2.6048	2.1988	1.5038		2.2312	1.0840	2.2264	1.0851	2.7518	3.4914	3.0868
H6	2.2336	3.5030	2.4879	1.0840	2.2312		2.5290	1.8223	3.1108	3.7864	3.8154	4.3627
H7	2.2336	3.5030	2.4879	2.2312	1.0840	2.5290		3.1108	1.8223	3.7864	4.3627	3.8154
H8	2.2212	2.7785	3.0911	1.0851	2.2264	1.8223	3.1108		2.5133	2.5475	3.1431	3.7851
H9	2.2212	2.7785	3.0911	2.2264	1.0851	3.1108	1.8223	2.5133		2.5475	3.7851	3.1431
H10	2.1519	1.0947	3.0913	2.7518	2.7518	3.7864	3.7864	2.5475	2.5475		1.7664	1.7664
H11	2.1600	1.0947	2.5661	3.0868	3.4914	3.8154	4.3627	3.1431	3.7851	1.7664		1.7698
H12	2.1600	1.0947	2.5661	3.4914	3.0868	4.3627	3.8154	3.7851	3.1431	1.7664	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.779	C1	C2	H11	111.432
C1	C2	H12	111.432	C1	C4	H5	59.936
C1	C4	H6	118.669	C1	C4	H8	117.490
C1	H5	C4	59.936	C1	H5	H7	118.669
C1	H5	H9	117.490	C2	C1	C3	114.782
C2	C1	C4	120.153	C2	C1	H5	120.153
C3	C1	C4	115.425	C3	C1	H5	115.425
C4	C1	H5	60.128	C4	H5	H7	118.221
C4	H5	H9	117.719	H5	C4	H6	118.221
H5	C4	H8	117.719	H6	C4	H8	114.310
H7	H5	H9	114.310	H10	C2	H11	107.572
H10	C2	H12	107.572	H11	C2	H12	107.874

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HSEh1PBE/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	-0.236
2	C	-0.291
3	H	0.134
4	C	-0.253
5	C	-0.253
6	H	0.136
7	H	0.136
8	H	0.135
9	H	0.135
10	H	0.108
11	H	0.124
12	H	0.124

	x	y	z	Total
	0.030	0.122	0.000	0.125
CHELPG
AIM
ESP

	x	y	z
x	6.283	-0.474	0.000
y	-0.474	6.904	0.000
z	0.000	0.000	6.391

<r²>	83.154
(<r²>)^1/2	9.119

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HSEh1PBE/6-311G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)