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	hartrees
Energy at 0K	-157.117402
Energy at 298.15K	-157.125985
HF Energy	-157.117402
Nuclear repulsion energy	124.616462

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3266	3100	25.80
2	A'	3186	3025	18.53
3	A'	3177	3016	15.37
4	A'	3142	2983	20.43
5	A'	3068	2912	33.91
6	A'	1548	1470	1.04
7	A'	1529	1452	7.97
8	A'	1455	1382	3.14
9	A'	1415	1343	2.51
10	A'	1260	1196	0.17
11	A'	1227	1165	0.06
12	A'	1081	1026	3.90
13	A'	1024	972	12.69
14	A'	952	904	3.13
15	A'	817	775	6.63
16	A'	783	743	0.55
17	A'	355	337	0.24
18	A"	3252	3087	0.28
19	A"	3172	3011	24.39
20	A"	3142	2983	29.32
21	A"	1521	1444	1.91
22	A"	1491	1415	1.95
23	A"	1210	1149	0.49
24	A"	1156	1097	0.34
25	A"	1123	1066	5.00
26	A"	1081	1027	1.68
27	A"	908	862	6.93
28	A"	823	781	4.89
29	A"	340	323	0.72
30	A"	228	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.403	0.000
C2	-0.879	1.275	0.000
H3	1.289	0.943	0.000
C4	0.346	-0.896	0.750
C5	0.346	-0.896	-0.750
H6	1.251	-1.199	1.265
H7	1.251	-1.199	-1.265
H8	-0.569	-1.184	1.257
H9	-0.569	-1.184	-1.257
H10	-1.788	0.666	0.000
H11	-0.913	1.918	0.884
H12	-0.913	1.918	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5044	1.0865	1.4993	1.4993	2.2325	2.2325	2.2210	2.2210	2.1503	2.1599	2.1599
C2	1.5044		2.1931	2.6032	2.6032	3.5014	3.5014	2.7788	2.7788	1.0942	1.0940	1.0940
H3	1.0865	2.1931		2.1981	2.1981	2.4883	2.4883	3.0909	3.0909	3.0890	2.5652	2.5652
C4	1.4993	2.6032	2.1981		1.5006	1.0840	2.2297	1.0850	2.2245	2.7486	3.0856	3.4893
C5	1.4993	2.6032	2.1981	1.5006		2.2297	1.0840	2.2245	1.0850	2.7486	3.4893	3.0856
H6	2.2325	3.5014	2.4883	1.0840	2.2297		2.5301	1.8198	3.1097	3.7830	3.8138	4.3613
H7	2.2325	3.5014	2.4883	2.2297	1.0840	2.5301		3.1097	1.8198	3.7830	4.3613	3.8138
H8	2.2210	2.7788	3.0909	1.0850	2.2245	1.8198	3.1097		2.5132	2.5466	3.1430	3.7848
H9	2.2210	2.7788	3.0909	2.2245	1.0850	3.1097	1.8198	2.5132		2.5466	3.7848	3.1430
H10	2.1503	1.0942	3.0890	2.7486	2.7486	3.7830	3.7830	2.5466	2.5466		1.7654	1.7654
H11	2.1599	1.0940	2.5652	3.0856	3.4893	3.8138	4.3613	3.1430	3.7848	1.7654		1.7689
H12	2.1599	1.0940	2.5652	3.4893	3.0856	4.3613	3.8138	3.7848	3.1430	1.7654	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.690	C1	C2	H11	111.476
C1	C2	H12	111.476	C1	C4	H5	59.972
C1	C4	H6	118.703	C1	C4	H8	117.609
C1	H5	C4	59.972	C1	H5	H7	118.703
C1	H5	H9	117.609	C2	C1	C3	114.700
C2	C1	C4	120.151	C2	C1	H5	120.151
C3	C1	C4	115.517	C3	C1	H5	115.517
C4	C1	H5	60.056	C4	H5	H7	118.351
C4	H5	H9	117.818	H5	C4	H6	118.351
H5	C4	H8	117.818	H6	C4	H8	114.065
H7	H5	H9	114.065	H10	C2	H11	107.564
H10	C2	H12	107.564	H11	C2	H12	107.889

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B1B95/6-31G*

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	-0.134
2	C	-0.489
3	H	0.163
4	C	-0.347
5	C	-0.347
6	H	0.169
7	H	0.169
8	H	0.167
9	H	0.167
10	H	0.155
11	H	0.164
12	H	0.164

	x	y	z	Total
	0.030	0.102	0.000	0.106
CHELPG
AIM
ESP

	x	y	z
x	5.804	-0.399	0.000
y	-0.399	6.227	0.000
z	0.000	0.000	5.832

<r²>	82.771
(<r²>)^1/2	9.098

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B1B95/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)