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	hartrees
Energy at 0K	-156.166365
Energy at 298.15K	-156.175017
HF Energy	-156.166365
Nuclear repulsion energy	124.004508

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3280	3160	14.51
2	A'	3202	3085	10.52
3	A'	3184	3067	7.22
4	A'	3127	3012	17.92
5	A'	3056	2944	26.04
6	A'	1563	1506	9.94
7	A'	1534	1478	4.50
8	A'	1465	1411	7.76
9	A'	1415	1363	0.53
10	A'	1251	1205	0.46
11	A'	1220	1175	0.02
12	A'	1082	1042	29.41
13	A'	1013	976	1.64
14	A'	967	932	7.88
15	A'	811	781	2.94
16	A'	783	755	6.13
17	A'	372	358	0.21
18	A"	3263	3143	0.16
19	A"	3178	3062	14.55
20	A"	3126	3011	23.31
21	A"	1556	1498	3.09
22	A"	1511	1456	7.18
23	A"	1215	1170	0.96
24	A"	1176	1133	2.39
25	A"	1137	1095	8.47
26	A"	1109	1068	3.00
27	A"	876	843	2.44
28	A"	846	815	12.69
29	A"	355	342	1.48
30	A"	227	219	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.355	0.419	0.000
C2	-0.901	1.257	0.000
H3	1.289	0.974	0.000
C4	0.355	-0.893	0.761
C5	0.355	-0.893	-0.761
H6	1.266	-1.194	1.265
H7	1.266	-1.194	-1.265
H8	-0.564	-1.172	1.264
H9	-0.564	-1.172	-1.264
H10	-1.789	0.614	0.000
H11	-0.947	1.898	0.889
H12	-0.947	1.898	-0.889

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5097	1.0860	1.5165	1.5165	2.2431	2.2431	2.2305	2.2305	2.1529	2.1619	2.1619
C2	1.5097		2.2073	2.6034	2.6034	3.5074	3.5074	2.7591	2.7591	1.0970	1.0968	1.0968
H3	1.0860	2.2073		2.2217	2.2217	2.5103	2.5103	3.1044	3.1044	3.0985	2.5773	2.5773
C4	1.5165	2.6034	2.2217		1.5216	1.0839	2.2416	1.0846	2.2411	2.7285	3.0826	3.4938
C5	1.5165	2.6034	2.2217	1.5216		2.2416	1.0839	2.2411	1.0846	2.7285	3.4938	3.0826
H6	2.2431	3.5074	2.5103	1.0839	2.2416		2.5303	1.8304	3.1219	3.7683	3.8211	4.3702
H7	2.2431	3.5074	2.5103	2.2416	1.0839	2.5303		3.1219	1.8304	3.7683	4.3702	3.8211
H8	2.2305	2.7591	3.1044	1.0846	2.2411	1.8304	3.1219		2.5278	2.5072	3.1169	3.7694
H9	2.2305	2.7591	3.1044	2.2411	1.0846	3.1219	1.8304	2.5278		2.5072	3.7694	3.1169
H10	2.1529	1.0970	3.0985	2.7285	2.7285	3.7683	3.7683	2.5072	2.5072		1.7745	1.7745
H11	2.1619	1.0968	2.5773	3.0826	3.4938	3.8211	4.3702	3.1169	3.7694	1.7745		1.7776
H12	2.1619	1.0968	2.5773	3.4938	3.0826	4.3702	3.8211	3.7694	3.1169	1.7745	1.7776

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.356	C1	C2	H11	111.090
C1	C2	H12	111.090	C1	C4	H5	59.890
C1	C4	H6	118.271	C1	C4	H8	117.103
C1	H5	C4	59.890	C1	H5	H7	118.271
C1	H5	H9	117.103	C2	C1	C3	115.538
C2	C1	C4	118.698	C2	C1	H5	118.698
C3	C1	C4	116.247	C3	C1	H5	116.247
C4	C1	H5	60.220	C4	H5	H7	117.731
C4	H5	H9	117.637	H5	C4	H6	117.731
H5	C4	H8	117.637	H6	C4	H8	115.150
H7	H5	H9	115.150	H10	C2	H11	107.966
H10	C2	H12	107.966	H11	C2	H12	108.255

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HSEh1PBE/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	-0.295
2	C	-0.608
3	H	0.225
4	C	-0.429
5	C	-0.429
6	H	0.225
7	H	0.225
8	H	0.223
9	H	0.223
10	H	0.206
11	H	0.216
12	H	0.216

	x	y	z	Total
	-0.002	0.103	0.000	0.103
CHELPG
AIM
ESP

	x	y	z
x	5.453	-0.382	0.000
y	-0.382	5.824	0.000
z	0.000	0.000	5.513

<r²>	83.215
(<r²>)^1/2	9.122

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HSEh1PBE/3-21G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)