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	hartrees
Energy at 0K	-156.134782
Energy at 298.15K	-156.143620
HF Energy	-156.134782
Nuclear repulsion energy	124.705538

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3348	3042	47.98
2	A'	3276	2976	19.95
3	A'	3263	2965	24.95
4	A'	3214	2920	32.79
5	A'	3154	2865	44.16
6	A'	1646	1495	1.38
7	A'	1616	1468	7.67
8	A'	1552	1410	2.73
9	A'	1505	1367	2.24
10	A'	1324	1203	0.06
11	A'	1294	1176	0.03
12	A'	1165	1058	4.44
13	A'	1062	965	9.65
14	A'	1012	919	4.42
15	A'	850	773	3.85
16	A'	820	745	6.32
17	A'	389	353	0.18
18	A"	3331	3027	0.31
19	A"	3255	2957	34.67
20	A"	3209	2916	50.36
21	A"	1608	1461	1.70
22	A"	1586	1441	2.43
23	A"	1299	1180	0.39
24	A"	1254	1139	0.40
25	A"	1201	1091	4.60
26	A"	1187	1078	0.44
27	A"	936	850	12.49
28	A"	886	805	6.69
29	A"	367	333	0.54
30	A"	238	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.398	0.000
C2	-0.879	1.284	0.000
H3	1.281	0.934	0.000
C4	0.345	-0.899	0.752
C5	0.345	-0.899	-0.752
H6	1.245	-1.199	1.259
H7	1.245	-1.199	-1.259
H8	-0.562	-1.189	1.254
H9	-0.562	-1.189	-1.254
H10	-1.789	0.690	0.000
H11	-0.900	1.922	0.879
H12	-0.900	1.922	-0.879

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5115	1.0780	1.4985	1.4985	2.2239	2.2239	2.2163	2.2163	2.1543	2.1558	2.1558
C2	1.5115		2.1882	2.6129	2.6129	3.5020	3.5020	2.7903	2.7903	1.0865	1.0869	1.0869
H3	1.0780	2.1882		2.1902	2.1902	2.4771	2.4771	3.0776	3.0776	3.0795	2.5505	2.5505
C4	1.4985	2.6129	2.1902		1.5031	1.0759	2.2231	1.0767	2.2199	2.7648	3.0861	3.4882
C5	1.4985	2.6129	2.1902	1.5031		2.2231	1.0759	2.2199	1.0767	2.7648	3.4882	3.0861
H6	2.2239	3.5020	2.4771	1.0759	2.2231		2.5180	1.8070	3.0950	3.7895	3.8065	4.3494
H7	2.2239	3.5020	2.4771	2.2231	1.0759	2.5180		3.0950	1.8070	3.7895	4.3494	3.8065
H8	2.2163	2.7903	3.0776	1.0767	2.2199	1.8070	3.0950		2.5074	2.5704	3.1517	3.7872
H9	2.2163	2.7903	3.0776	2.2199	1.0767	3.0950	1.8070	2.5074		2.5704	3.7872	3.1517
H10	2.1543	1.0865	3.0795	2.7648	2.7648	3.7895	3.7895	2.5704	2.5704		1.7559	1.7559
H11	2.1558	1.0869	2.5505	3.0861	3.4882	3.8065	4.3494	3.1517	3.7872	1.7559		1.7585
H12	2.1558	1.0869	2.5505	3.4882	3.0861	4.3494	3.8065	3.7872	3.1517	1.7559	1.7585

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.985	C1	C2	H11	111.075
C1	C2	H12	111.075	C1	C4	H5	59.898
C1	C4	H6	118.583	C1	C4	H8	117.842
C1	H5	C4	59.898	C1	H5	H7	118.583
C1	H5	H9	117.842	C2	C1	C3	114.314
C2	C1	C4	120.470	C2	C1	H5	120.470
C3	C1	C4	115.467	C3	C1	H5	115.467
C4	C1	H5	60.203	C4	H5	H7	118.143
C4	H5	H9	117.798	H5	C4	H6	118.143
H5	C4	H8	117.798	H6	C4	H8	114.160
H7	H5	H9	114.160	H10	C2	H11	107.786
H10	C2	H12	107.786	H11	C2	H12	107.987

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HF/6-311G**

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	-0.210
2	C	-0.184
3	H	0.104
4	C	-0.204
5	C	-0.204
6	H	0.111
7	H	0.111
8	H	0.108
9	H	0.108
10	H	0.076
11	H	0.092
12	H	0.092

	x	y	z	Total
	0.032	0.126	0.000	0.130
CHELPG
AIM
ESP

	x	y	z
x	5.961	-0.402	0.000
y	-0.402	6.585	0.000
z	0.000	0.000	6.167

<r²>	83.312
(<r²>)^1/2	9.128

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HF/6-311G**

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)