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	hartrees
Energy at 0K	-156.388266
Energy at 298.15K	-156.396765
HF Energy	-156.388266
Nuclear repulsion energy	125.170709

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3155	3121	10.10
2	A'	3074	3041	12.34
3	A'	3064	3030	6.07
4	A'	3028	2995	14.89
5	A'	2955	2922	25.26
6	A'	1458	1442	2.94
7	A'	1421	1405	12.99
8	A'	1371	1356	4.37
9	A'	1328	1313	3.56
10	A'	1213	1200	0.02
11	A'	1175	1162	0.10
12	A'	1031	1020	0.91
13	A'	980	969	22.71
14	A'	906	896	2.09
15	A'	801	792	8.66
16	A'	753	745	0.36
17	A'	351	347	0.26
18	A"	3142	3108	0.22
19	A"	3060	3027	15.41
20	A"	3032	2999	16.18
21	A"	1410	1395	2.25
22	A"	1390	1374	8.50
23	A"	1146	1134	0.81
24	A"	1091	1079	0.61
25	A"	1065	1053	5.25
26	A"	1021	1010	1.75
27	A"	883	873	6.33
28	A"	785	777	5.68
29	A"	339	335	0.84
30	A"	226	224	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	0.407	0.000
C2	-0.878	1.250	0.000
H3	1.294	0.955	0.000
C4	0.348	-0.883	0.747
C5	0.348	-0.883	-0.747
H6	1.256	-1.194	1.263
H7	1.256	-1.194	-1.263
H8	-0.577	-1.161	1.255
H9	-0.577	-1.161	-1.255
H10	-1.777	0.614	0.000
H11	-0.932	1.897	0.889
H12	-0.932	1.897	-0.889

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.4884	1.0932	1.4900	1.4900	2.2318	2.2318	2.2110	2.2110	2.1353	2.1558	2.1558
C2	1.4884		2.1919	2.5713	2.5713	3.4819	3.4819	2.7353	2.7353	1.1016	1.1005	1.1005
H3	1.0932	2.1919		2.1975	2.1975	2.4926	2.4926	3.0908	3.0908	3.0898	2.5747	2.5747
C4	1.4900	2.5713	2.1975		1.4935	1.0899	2.2274	1.0915	2.2223	2.7045	3.0630	3.4696
C5	1.4900	2.5713	2.1975	1.4935		2.2274	1.0899	2.2223	1.0915	2.7045	3.4696	3.0630
H6	2.2318	3.4819	2.4926	1.0899	2.2274		2.5266	1.8334	3.1146	3.7501	3.8044	4.3551
H7	2.2318	3.4819	2.4926	2.2274	1.0899	2.5266		3.1146	1.8334	3.7501	4.3551	3.8044
H8	2.2110	2.7353	3.0908	1.0915	2.2223	1.8334	3.1146		2.5091	2.4832	3.1001	3.7514
H9	2.2110	2.7353	3.0908	2.2223	1.0915	3.1146	1.8334	2.5091		2.4832	3.7514	3.1001
H10	2.1353	1.1016	3.0898	2.7045	2.7045	3.7501	3.7501	2.4832	2.4832		1.7752	1.7752
H11	2.1558	1.1005	2.5747	3.0630	3.4696	3.8044	4.3551	3.1001	3.7514	1.7752		1.7784
H12	2.1558	1.1005	2.5747	3.4696	3.0630	4.3551	3.8044	3.7514	3.1001	1.7752	1.7784

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.168	C1	C2	H11	111.885
C1	C2	H12	111.885	C1	C4	H5	59.924
C1	C4	H6	118.963	C1	C4	H8	117.006
C1	H5	C4	59.924	C1	H5	H7	118.963
C1	H5	H9	117.006	C2	C1	C3	115.364
C2	C1	C4	119.379	C2	C1	H5	119.379
C3	C1	C4	115.722	C3	C1	H5	115.722
C4	C1	H5	60.153	C4	H5	H7	118.293
C4	H5	H9	117.726	H5	C4	H6	118.293
H5	C4	H8	117.726	H6	C4	H8	114.382
H7	H5	H9	114.382	H10	C2	H11	107.442
H10	C2	H12	107.442	H11	C2	H12	107.808

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: LSDA/cc-pVTZ

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	-0.075
2	C	-0.343
3	H	0.129
4	C	-0.259
5	C	-0.259
6	H	0.121
7	H	0.121
8	H	0.115
9	H	0.115
10	H	0.100
11	H	0.118
12	H	0.118

	x	y	z	Total
	0.049	0.134	0.000	0.142
CHELPG
AIM
ESP

	x	y	z
x	6.880	-0.540	0.000
y	-0.540	7.530	0.000
z	0.000	0.000	6.960

<r²>	82.319
(<r²>)^1/2	9.073

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: LSDA/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)