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	hartrees
Energy at 0K	-156.107230
Energy at 298.15K	-156.116059
HF Energy	-156.107230
Nuclear repulsion energy	124.427869

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3058	37.39
2	A'	3291	2988	19.64
3	A'	3277	2976	24.65
4	A'	3241	2942	25.19
5	A'	3169	2877	44.21
6	A'	1635	1485	1.41
7	A'	1595	1449	7.35
8	A'	1542	1400	1.82
9	A'	1491	1354	2.80
10	A'	1318	1197	0.07
11	A'	1293	1174	0.01
12	A'	1161	1055	2.68
13	A'	1064	966	9.20
14	A'	1006	914	3.59
15	A'	847	769	5.44
16	A'	820	744	4.42
17	A'	389	353	0.19
18	A"	3351	3043	0.28
19	A"	3268	2967	30.82
20	A"	3237	2939	43.12
21	A"	1587	1441	1.62
22	A"	1563	1419	1.97
23	A"	1289	1170	0.29
24	A"	1245	1131	0.55
25	A"	1194	1084	4.40
26	A"	1177	1069	0.42
27	A"	940	853	12.21
28	A"	878	797	5.29
29	A"	366	332	0.53
30	A"	241	219	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.398	0.000
C2	-0.878	1.285	0.000
H3	1.286	0.938	0.000
C4	0.345	-0.900	0.752
C5	0.345	-0.900	-0.752
H6	1.250	-1.202	1.263
H7	1.250	-1.202	-1.263
H8	-0.568	-1.192	1.258
H9	-0.568	-1.192	-1.258
H10	-1.795	0.690	0.000
H11	-0.898	1.928	0.884
H12	-0.898	1.928	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5111	1.0850	1.4998	1.4998	2.2307	2.2307	2.2235	2.2235	2.1593	2.1605	2.1605
C2	1.5111		2.1923	2.6145	2.6145	3.5091	3.5091	2.7957	2.7957	1.0927	1.0931	1.0931
H3	1.0850	2.1923		2.1970	2.1970	2.4849	2.4849	3.0911	3.0911	3.0908	2.5564	2.5564
C4	1.4998	2.6145	2.1970		1.5040	1.0829	2.2299	1.0837	2.2269	2.7695	3.0917	3.4953
C5	1.4998	2.6145	2.1970	1.5040		2.2299	1.0829	2.2269	1.0837	2.7695	3.4953	3.0917
H6	2.2307	3.5091	2.4849	1.0829	2.2299		2.5265	1.8181	3.1085	3.8010	3.8155	4.3617
H7	2.2307	3.5091	2.4849	2.2299	1.0829	2.5265		3.1085	1.8181	3.8010	4.3617	3.8155
H8	2.2235	2.7957	3.0911	1.0837	2.2269	1.8181	3.1085		2.5163	2.5749	3.1597	3.7990
H9	2.2235	2.7957	3.0911	2.2269	1.0837	3.1085	1.8181	2.5163		2.5749	3.7990	3.1597
H10	2.1593	1.0927	3.0908	2.7695	2.7695	3.8010	3.8010	2.5749	2.5749		1.7655	1.7655
H11	2.1605	1.0931	2.5564	3.0917	3.4953	3.8155	4.3617	3.1597	3.7990	1.7655		1.7680
H12	2.1605	1.0931	2.5564	3.4953	3.0917	4.3617	3.8155	3.7990	3.1597	1.7655	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.038	C1	C2	H11	111.107
C1	C2	H12	111.107	C1	C4	H5	59.908
C1	C4	H6	118.578	C1	C4	H8	117.878
C1	H5	C4	59.908	C1	H5	H7	118.578
C1	H5	H9	117.878	C2	C1	C3	114.229
C2	C1	C4	120.531	C2	C1	H5	120.531
C3	C1	C4	115.481	C3	C1	H5	115.481
C4	C1	H5	60.184	C4	H5	H7	118.171
C4	H5	H9	117.842	H5	C4	H6	118.171
H5	C4	H8	117.842	H6	C4	H8	114.095
H7	H5	H9	114.095	H10	C2	H11	107.748
H10	C2	H12	107.748	H11	C2	H12	107.937

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HF/cc-pVDZ

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	-0.205
2	C	0.027
3	H	0.022
4	C	-0.044
5	C	-0.044
6	H	0.041
7	H	0.041
8	H	0.038
9	H	0.038
10	H	0.020
11	H	0.033
12	H	0.033

	x	y	z	Total
	0.025	0.134	0.000	0.136
CHELPG
AIM
ESP

	x	y	z
x	5.903	-0.400	0.000
y	-0.400	6.451	0.000
z	0.000	0.000	6.051

<r²>	83.579
(<r²>)^1/2	9.142

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HF/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)