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	hartrees
Energy at 0K	-157.106544
Energy at 298.15K	-157.115057
HF Energy	-157.106544
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3172	3109	40.88
2	A'	3089	3029	17.88
3	A'	3085	3025	32.49
4	A'	3048	2988	23.02
5	A'	2977	2919	45.08
6	A'	1508	1479	0.84
7	A'	1501	1472	6.06
8	A'	1421	1393	1.87
9	A'	1386	1359	4.72
10	A'	1226	1202	0.11
11	A'	1200	1177	0.06
12	A'	1040	1020	5.63
13	A'	992	973	8.57
14	A'	937	919	3.59
15	A'	793	778	4.49
16	A'	763	749	1.47
17	A'	365	358	0.21
18	A"	3156	3094	0.39
19	A"	3081	3021	36.13
20	A"	3044	2984	39.64
21	A"	1495	1466	1.50
22	A"	1468	1439	0.86
23	A"	1187	1164	0.50
24	A"	1125	1103	0.26
25	A"	1100	1079	4.03
26	A"	1046	1025	1.59
27	A"	873	856	6.12
28	A"	809	793	4.62
29	A"	338	331	0.71
30	A"	221	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	0.404	0.000
C2	-0.884	1.288	0.000
H3	1.296	0.949	0.000
C4	0.348	-0.904	0.756
C5	0.348	-0.904	-0.756
H6	1.258	-1.209	1.275
H7	1.258	-1.209	-1.275
H8	-0.573	-1.194	1.266
H9	-0.573	-1.194	-1.266
H10	-1.801	0.679	0.000
H11	-0.914	1.935	0.891
H12	-0.914	1.935	-0.891

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5160	1.0934	1.5108	1.5108	2.2482	2.2482	2.2371	2.2371	2.1666	2.1745	2.1745
C2	1.5160		2.2061	2.6252	2.6252	3.5277	3.5277	2.8033	2.8033	1.1010	1.1014	1.1014
H3	1.0934	2.2061		2.2142	2.2142	2.5062	2.5062	3.1125	3.1125	3.1090	2.5786	2.5786
C4	1.5108	2.6252	2.2142		1.5128	1.0909	2.2465	1.0917	2.2408	2.7739	3.1092	3.5160
C5	1.5108	2.6252	2.2142	1.5128		2.2465	1.0909	2.2408	1.0917	2.7739	3.5160	3.1092
H6	2.2482	3.5277	2.5062	1.0909	2.2465		2.5493	1.8311	3.1315	3.8139	3.8400	4.3917
H7	2.2482	3.5277	2.5062	2.2465	1.0909	2.5493		3.1315	1.8311	3.8139	4.3917	3.8400
H8	2.2371	2.8033	3.1125	1.0917	2.2408	1.8311	3.1315		2.5314	2.5726	3.1697	3.8154
H9	2.2371	2.8033	3.1125	2.2408	1.0917	3.1315	1.8311	2.5314		2.5726	3.8154	3.1697
H10	2.1666	1.1010	3.1090	2.7739	2.7739	3.8139	3.8139	2.5726	2.5726		1.7773	1.7773
H11	2.1745	1.1014	2.5786	3.1092	3.5160	3.8400	4.3917	3.1697	3.8154	1.7773		1.7815
H12	2.1745	1.1014	2.5786	3.5160	3.1092	4.3917	3.8400	3.8154	3.1697	1.7773	1.7815

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.756	C1	C2	H11	111.283
C1	C2	H12	111.283	C1	C4	H5	59.937
C1	C4	H6	118.658	C1	C4	H8	117.764
C1	H5	C4	59.937	C1	H5	H7	118.658
C1	H5	H9	117.764	C2	C1	C3	114.260
C2	C1	C4	120.446	C2	C1	H5	120.446
C3	C1	C4	115.560	C3	C1	H5	115.560
C4	C1	H5	60.126	C4	H5	H7	118.334
C4	H5	H9	117.895	H5	C4	H6	118.334
H5	C4	H8	117.895	H6	C4	H8	113.975
H7	H5	H9	113.975	H10	C2	H11	107.677
H10	C2	H12	107.677	H11	C2	H12	108.003

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B97D3/6-31G*

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	-0.094
2	C	-0.459
3	H	0.141
4	C	-0.318
5	C	-0.318
6	H	0.151
7	H	0.151
8	H	0.151
9	H	0.151
10	H	0.143
11	H	0.150
12	H	0.150

	x	y	z	Total
	0.029	0.099	0.000	0.103
CHELPG
AIM
ESP

	x	y	z
x	5.956	-0.434	0.000
y	-0.434	6.409	0.000
z	0.000	0.000	5.973

<r²>	83.875
(<r²>)^1/2	9.158

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B97D3/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)