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	hartrees
Energy at 0K	-157.210873
Energy at 298.15K	-157.219472
HF Energy	-157.210873
Nuclear repulsion energy	124.486998

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3224	3109	23.82
2	A'	3145	3033	18.76
3	A'	3135	3023	12.97
4	A'	3100	2989	19.09
5	A'	3029	2921	34.98
6	A'	1514	1460	1.60
7	A'	1497	1443	10.04
8	A'	1424	1373	4.16
9	A'	1393	1343	1.58
10	A'	1240	1196	0.00
11	A'	1212	1169	0.00
12	A'	1053	1016	7.65
13	A'	1007	971	12.17
14	A'	943	910	3.46
15	A'	803	774	6.12
16	A'	776	749	2.90
17	A'	364	351	0.21
18	A"	3209	3095	0.22
19	A"	3130	3019	25.31
20	A"	3096	2986	28.57
21	A"	1488	1435	2.40
22	A"	1466	1414	4.06
23	A"	1196	1153	0.81
24	A"	1141	1100	0.09
25	A"	1109	1069	5.28
26	A"	1069	1031	1.82
27	A"	882	850	8.94
28	A"	823	793	5.47
29	A"	346	333	0.82
30	A"	225	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.401	0.000
C2	-0.877	1.281	0.000
H3	1.288	0.939	0.000
C4	0.345	-0.898	0.752
C5	0.345	-0.898	-0.752
H6	1.250	-1.202	1.264
H7	1.250	-1.202	-1.264
H8	-0.570	-1.187	1.257
H9	-0.570	-1.187	-1.257
H10	-1.791	0.680	0.000
H11	-0.903	1.924	0.884
H12	-0.903	1.924	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5061	1.0862	1.5008	1.5008	2.2330	2.2330	2.2224	2.2224	2.1538	2.1591	2.1591
C2	1.5061		2.1921	2.6093	2.6093	3.5056	3.5056	2.7872	2.7872	1.0936	1.0938	1.0938
H3	1.0862	2.1921		2.1979	2.1979	2.4867	2.4867	3.0911	3.0911	3.0898	2.5604	2.5604
C4	1.5008	2.6093	2.1979		1.5041	1.0836	2.2309	1.0844	2.2267	2.7602	3.0891	3.4933
C5	1.5008	2.6093	2.1979	1.5041		2.2309	1.0836	2.2267	1.0844	2.7602	3.4933	3.0891
H6	2.2330	3.5056	2.4867	1.0836	2.2309		2.5283	1.8202	3.1098	3.7933	3.8152	4.3621
H7	2.2330	3.5056	2.4867	2.2309	1.0836	2.5283		3.1098	1.8202	3.7933	4.3621	3.8152
H8	2.2224	2.7872	3.0911	1.0844	2.2267	1.8202	3.1098		2.5147	2.5612	3.1516	3.7922
H9	2.2224	2.7872	3.0911	2.2267	1.0844	3.1098	1.8202	2.5147		2.5612	3.7922	3.1516
H10	2.1538	1.0936	3.0898	2.7602	2.7602	3.7933	3.7933	2.5612	2.5612		1.7656	1.7656
H11	2.1591	1.0938	2.5604	3.0891	3.4933	3.8152	4.3621	3.1516	3.7922	1.7656		1.7687
H12	2.1591	1.0938	2.5604	3.4933	3.0891	4.3621	3.8152	3.7922	3.1516	1.7656	1.7687

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.894	C1	C2	H11	111.301
C1	C2	H12	111.301	C1	C4	H5	59.929
C1	C4	H6	118.652	C1	C4	H8	117.654
C1	H5	C4	59.929	C1	H5	H7	118.652
C1	H5	H9	117.654	C2	C1	C3	114.501
C2	C1	C4	120.401	C2	C1	H5	120.401
C3	C1	C4	115.401	C3	C1	H5	115.401
C4	C1	H5	60.142	C4	H5	H7	118.205
C4	H5	H9	117.776	H5	C4	H6	118.205
H5	C4	H8	117.776	H6	C4	H8	114.198
H7	H5	H9	114.198	H10	C2	H11	107.638
H10	C2	H12	107.638	H11	C2	H12	107.898

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3PW91/TZVP

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	-0.097
2	C	-0.351
3	H	0.156
4	C	-0.314
5	C	-0.314
6	H	0.145
7	H	0.145
8	H	0.139
9	H	0.139
10	H	0.106
11	H	0.122
12	H	0.122

	x	y	z	Total
	0.026	0.141	0.000	0.143
CHELPG
AIM
ESP

	x	y	z
x	6.549	-0.473	0.000
y	-0.473	7.300	0.000
z	0.000	0.000	6.779

<r²>	83.274
(<r²>)^1/2	9.125

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3PW91/TZVP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)