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	hartrees
Energy at 0K	-157.162559
Energy at 298.15K	-157.171162
HF Energy	-157.162559
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3264	3095	29.00
2	A'	3188	3024	18.93
3	A'	3175	3012	15.09
4	A'	3131	2970	23.88
5	A'	3057	2899	33.89
6	A'	1555	1475	1.47
7	A'	1530	1451	8.24
8	A'	1462	1387	3.21
9	A'	1423	1350	2.26
10	A'	1253	1188	0.06
11	A'	1231	1167	0.05
12	A'	1081	1025	6.79
13	A'	1018	965	9.46
14	A'	960	911	4.27
15	A'	816	774	4.38
16	A'	788	747	3.55
17	A'	374	355	0.21
18	A"	3250	3082	0.29
19	A"	3170	3006	26.71
20	A"	3133	2972	30.97
21	A"	1530	1451	1.98
22	A"	1504	1426	2.36
23	A"	1220	1157	0.51
24	A"	1164	1104	0.48
25	A"	1127	1069	5.12
26	A"	1090	1034	1.59
27	A"	894	848	7.36
28	A"	838	795	5.91
29	A"	353	335	0.76
30	A"	212	201	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.401	0.000
C2	-0.881	1.284	0.000
H3	1.290	0.944	0.000
C4	0.346	-0.900	0.753
C5	0.346	-0.900	-0.753
H6	1.254	-1.203	1.268
H7	1.254	-1.203	-1.268
H8	-0.570	-1.191	1.261
H9	-0.570	-1.191	-1.261
H10	-1.796	0.679	0.000
H11	-0.905	1.927	0.887
H12	-0.905	1.927	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5117	1.0885	1.5037	1.5037	2.2371	2.2371	2.2286	2.2286	2.1598	2.1635	2.1635
C2	1.5117		2.1972	2.6160	2.6160	3.5142	3.5142	2.7953	2.7953	1.0964	1.0960	1.0960
H3	1.0885	2.1972		2.2042	2.2042	2.4937	2.4937	3.0999	3.0999	3.0967	2.5635	2.5635
C4	1.5037	2.6160	2.2042		1.5068	1.0864	2.2364	1.0874	2.2323	2.7657	3.0944	3.4999
C5	1.5037	2.6160	2.2042	1.5068		2.2364	1.0864	2.2323	1.0874	2.7657	3.4999	3.0944
H6	2.2371	3.5142	2.4937	1.0864	2.2364		2.5360	1.8240	3.1183	3.8012	3.8212	4.3706
H7	2.2371	3.5142	2.4937	2.2364	1.0864	2.5360		3.1183	1.8240	3.8012	4.3706	3.8212
H8	2.2286	2.7953	3.0999	1.0874	2.2323	1.8240	3.1183		2.5223	2.5673	3.1582	3.8014
H9	2.2286	2.7953	3.0999	2.2323	1.0874	3.1183	1.8240	2.5223		2.5673	3.8014	3.1582
H10	2.1598	1.0964	3.0967	2.7657	2.7657	3.8012	3.8012	2.5673	2.5673		1.7710	1.7710
H11	2.1635	1.0960	2.5635	3.0944	3.4999	3.8212	4.3706	3.1582	3.8014	1.7710		1.7746
H12	2.1635	1.0960	2.5635	3.4999	3.0944	4.3706	3.8212	3.8014	3.1582	1.7710	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.805	C1	C2	H11	111.128
C1	C2	H12	111.128	C1	C4	H5	59.932
C1	C4	H6	118.590	C1	C4	H8	117.758
C1	H5	C4	59.932	C1	H5	H7	118.590
C1	H5	H9	117.758	C2	C1	C3	114.369
C2	C1	C4	120.349	C2	C1	H5	120.349
C3	C1	C4	115.565	C3	C1	H5	115.565
C4	C1	H5	60.136	C4	H5	H7	118.275
C4	H5	H9	117.837	H5	C4	H6	118.275
H5	C4	H8	117.837	H6	C4	H8	114.092
H7	H5	H9	114.092	H10	C2	H11	107.761
H10	C2	H12	107.761	H11	C2	H12	108.111

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: wB97X-D/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	-0.124
2	C	-0.499
3	H	0.165
4	C	-0.357
5	C	-0.357
6	H	0.172
7	H	0.172
8	H	0.170
9	H	0.170
10	H	0.157
11	H	0.166
12	H	0.166

	x	y	z	Total
	0.029	0.109	0.000	0.113
CHELPG
AIM
ESP

	x	y	z
x	5.819	-0.370	0.000
y	-0.370	6.241	0.000
z	0.000	0.000	5.881

<r²>	83.254
(<r²>)^1/2	9.124

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)