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	hartrees
Energy at 0K	-157.166731
Energy at 298.15K	-157.175267
HF Energy	-157.166731
Nuclear repulsion energy	124.155607

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3162	3118	35.79
2	A'	3083	3040	24.09
3	A'	3075	3032	18.20
4	A'	3032	2989	24.56
5	A'	2967	2925	43.48
6	A'	1481	1460	0.78
7	A'	1472	1451	7.49
8	A'	1394	1375	2.92
9	A'	1370	1350	3.38
10	A'	1214	1197	0.00
11	A'	1188	1172	0.00
12	A'	1025	1010	6.32
13	A'	985	971	8.71
14	A'	928	915	2.86
15	A'	787	776	4.33
16	A'	758	748	2.06
17	A'	364	359	0.18
18	A"	3147	3103	0.32
19	A"	3071	3028	34.91
20	A"	3027	2984	36.25
21	A"	1465	1444	1.80
22	A"	1444	1424	1.64
23	A"	1176	1159	0.59
24	A"	1116	1101	0.06
25	A"	1090	1074	3.69
26	A"	1043	1029	1.06
27	A"	864	852	7.17
28	A"	807	795	4.53
29	A"	341	336	0.60
30	A"	219	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.403	0.000
C2	-0.881	1.283	0.000
H3	1.291	0.943	0.000
C4	0.347	-0.900	0.755
C5	0.347	-0.900	-0.755
H6	1.253	-1.205	1.268
H7	1.253	-1.205	-1.268
H8	-0.571	-1.187	1.260
H9	-0.571	-1.187	-1.260
H10	-1.794	0.676	0.000
H11	-0.911	1.927	0.887
H12	-0.911	1.927	-0.887

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5110	1.0878	1.5056	1.5056	2.2390	2.2390	2.2264	2.2264	2.1582	2.1662	2.1662
C2	1.5110		2.1985	2.6159	2.6159	3.5145	3.5145	2.7899	2.7899	1.0961	1.0965	1.0965
H3	1.0878	2.1985		2.2043	2.2043	2.4947	2.4947	3.0970	3.0970	3.0964	2.5695	2.5695
C4	1.5056	2.6159	2.2043		1.5093	1.0853	2.2373	1.0862	2.2323	2.7634	3.0973	3.5029
C5	1.5056	2.6159	2.2043	1.5093		2.2373	1.0853	2.2323	1.0862	2.7634	3.5029	3.0973
H6	2.2390	3.5145	2.4947	1.0853	2.2373		2.5360	1.8242	3.1174	3.7987	3.8261	4.3744
H7	2.2390	3.5145	2.4947	2.2373	1.0853	2.5360		3.1174	1.8242	3.7987	4.3744	3.8261
H8	2.2264	2.7899	3.0970	1.0862	2.2323	1.8242	3.1174		2.5199	2.5600	3.1549	3.7976
H9	2.2264	2.7899	3.0970	2.2323	1.0862	3.1174	1.8242	2.5199		2.5600	3.7976	3.1549
H10	2.1582	1.0961	3.0964	2.7634	2.7634	3.7987	3.7987	2.5600	2.5600		1.7697	1.7697
H11	2.1662	1.0965	2.5695	3.0973	3.5029	3.8261	4.3744	3.1549	3.7976	1.7697		1.7733
H12	2.1662	1.0965	2.5695	3.5029	3.0973	4.3744	3.8261	3.7976	3.1549	1.7697	1.7733

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.728	C1	C2	H11	111.245
C1	C2	H12	111.245	C1	C4	H5	59.910
C1	C4	H6	118.676	C1	C4	H8	117.642
C1	H5	C4	59.910	C1	H5	H7	118.676
C1	H5	H9	117.642	C2	C1	C3	114.346
C2	C1	C4	120.414	C2	C1	H5	120.414
C3	C1	C4	115.505	C3	C1	H5	115.505
C4	C1	H5	60.180	C4	H5	H7	118.244
C4	H5	H9	117.868	H5	C4	H6	118.244
H5	C4	H8	117.868	H6	C4	H8	114.119
H7	H5	H9	114.119	H10	C2	H11	107.730
H10	C2	H12	107.730	H11	C2	H12	108.008

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B97D3/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	-0.016
2	C	-0.258
3	H	0.084
4	C	-0.189
5	C	-0.189
6	H	0.084
7	H	0.084
8	H	0.079
9	H	0.079
10	H	0.076
11	H	0.082
12	H	0.082

	x	y	z	Total
	0.044	0.118	0.000	0.125
CHELPG
AIM
ESP

	x	y	z
x	6.777	-0.551	0.000
y	-0.551	7.526	0.000
z	0.000	0.000	6.922

<r²>	83.731
(<r²>)^1/2	9.150

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B97D3/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)