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	hartrees
Energy at 0K	-157.027102
Energy at 298.15K	-157.035705
HF Energy	-157.027102
Nuclear repulsion energy	124.377709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3258	3098	25.77
2	A'	3177	3022	17.64
3	A'	3170	3015	16.52
4	A'	3133	2979	19.48
5	A'	3058	2909	33.74
6	A'	1546	1471	1.17
7	A'	1528	1453	8.30
8	A'	1455	1384	3.20
9	A'	1415	1346	2.27
10	A'	1260	1198	0.14
11	A'	1229	1169	0.08
12	A'	1079	1026	4.83
13	A'	1023	973	12.77
14	A'	954	908	3.36
15	A'	817	777	6.71
16	A'	785	747	0.86
17	A'	366	348	0.21
18	A"	3244	3085	0.31
19	A"	3165	3010	24.38
20	A"	3133	2980	29.01
21	A"	1520	1445	2.03
22	A"	1491	1418	2.30
23	A"	1212	1153	0.55
24	A"	1156	1099	0.37
25	A"	1124	1069	5.30
26	A"	1082	1029	1.79
27	A"	905	861	7.06
28	A"	826	786	5.18
29	A"	345	328	0.80
30	A"	229	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.402	0.000
C2	-0.879	1.279	0.000
H3	1.291	0.944	0.000
C4	0.346	-0.898	0.752
C5	0.346	-0.898	-0.752
H6	1.253	-1.202	1.268
H7	1.253	-1.202	-1.268
H8	-0.571	-1.187	1.259
H9	-0.571	-1.187	-1.259
H10	-1.792	0.672	0.000
H11	-0.911	1.924	0.886
H12	-0.911	1.924	-0.886

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5063	1.0890	1.5019	1.5019	2.2367	2.2367	2.2256	2.2256	2.1552	2.1631	2.1631
C2	1.5063		2.1955	2.6084	2.6084	3.5079	3.5079	2.7859	2.7859	1.0965	1.0964	1.0964
H3	1.0890	2.1955		2.2023	2.2023	2.4928	2.4928	3.0974	3.0974	3.0950	2.5675	2.5675
C4	1.5019	2.6084	2.2023		1.5035	1.0864	2.2342	1.0873	2.2292	2.7570	3.0916	3.4961
C5	1.5019	2.6084	2.2023	1.5035		2.2342	1.0864	2.2292	1.0873	2.7570	3.4961	3.0916
H6	2.2367	3.5079	2.4928	1.0864	2.2342		2.5351	1.8235	3.1162	3.7932	3.8203	4.3690
H7	2.2367	3.5079	2.4928	2.2342	1.0864	2.5351		3.1162	1.8235	3.7932	4.3690	3.8203
H8	2.2256	2.7859	3.0974	1.0873	2.2292	1.8235	3.1162		2.5189	2.5559	3.1513	3.7941
H9	2.2256	2.7859	3.0974	2.2292	1.0873	3.1162	1.8235	2.5189		2.5559	3.7941	3.1513
H10	2.1552	1.0965	3.0950	2.7570	2.7570	3.7932	3.7932	2.5559	2.5559		1.7690	1.7690
H11	2.1631	1.0964	2.5675	3.0916	3.4961	3.8203	4.3690	3.1513	3.7941	1.7690		1.7726
H12	2.1631	1.0964	2.5675	3.4961	3.0916	4.3690	3.8203	3.7941	3.1513	1.7690	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.809	C1	C2	H11	111.450
C1	C2	H12	111.450	C1	C4	H5	59.965
C1	C4	H6	118.695	C1	C4	H8	117.644
C1	H5	C4	59.965	C1	H5	H7	118.695
C1	H5	H9	117.644	C2	C1	C3	114.597
C2	C1	C4	120.243	C2	C1	H5	120.243
C3	C1	C4	115.505	C3	C1	H5	115.505
C4	C1	H5	60.070	C4	H5	H7	118.346
C4	H5	H9	117.835	H5	C4	H6	118.346
H5	C4	H8	117.835	H6	C4	H8	114.043
H7	H5	H9	114.043	H10	C2	H11	107.542
H10	C2	H12	107.542	H11	C2	H12	107.864

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HSEh1PBE/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	-0.133
2	C	-0.517
3	H	0.169
4	C	-0.363
5	C	-0.363
6	H	0.176
7	H	0.176
8	H	0.174
9	H	0.174
10	H	0.163
11	H	0.172
12	H	0.172

	x	y	z	Total
	0.028	0.102	0.000	0.106
CHELPG
AIM
ESP

	x	y	z
x	5.816	-0.398	0.000
y	-0.398	6.244	0.000
z	0.000	0.000	5.851

<r²>	83.075
(<r²>)^1/2	9.115

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HSEh1PBE/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)