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	hartrees
Energy at 0K	-157.069675
Energy at 298.15K	-157.078286
HF Energy	-157.069675
Nuclear repulsion energy	124.772325

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3235	3109	21.67
2	A'	3157	3033	16.74
3	A'	3146	3023	12.02
4	A'	3106	2985	19.54
5	A'	3036	2917	32.47
6	A'	1516	1457	1.68
7	A'	1493	1435	9.55
8	A'	1427	1371	3.97
9	A'	1391	1337	1.75
10	A'	1246	1197	0.02
11	A'	1215	1167	0.02
12	A'	1059	1018	4.20
13	A'	1013	974	13.75
14	A'	942	905	2.63
15	A'	808	777	7.21
16	A'	777	747	0.92
17	A'	361	347	0.18
18	A"	3220	3095	0.24
19	A"	3141	3018	23.36
20	A"	3104	2983	26.49
21	A"	1484	1426	2.25
22	A"	1462	1405	3.80
23	A"	1196	1150	0.64
24	A"	1143	1098	0.14
25	A"	1110	1067	5.02
26	A"	1072	1030	1.23
27	A"	895	860	8.15
28	A"	819	787	4.96
29	A"	345	332	0.69
30	A"	226	218	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.346	0.402	0.000
C2	-0.878	1.273	0.000
H3	1.288	0.940	0.000
C4	0.346	-0.894	0.750
C5	0.346	-0.894	-0.750
H6	1.250	-1.199	1.261
H7	1.250	-1.199	-1.261
H8	-0.570	-1.180	1.254
H9	-0.570	-1.180	-1.254
H10	-1.786	0.665	0.000
H11	-0.911	1.916	0.883
H12	-0.911	1.916	-0.883

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5017	1.0850	1.4976	1.4976	2.2294	2.2294	2.2165	2.2165	2.1476	2.1566	2.1566
C2	1.5017		2.1907	2.5991	2.5991	3.4965	3.4965	2.7719	2.7719	1.0931	1.0931	1.0931
H3	1.0850	2.1907		2.1944	2.1944	2.4833	2.4833	3.0850	3.0850	3.0858	2.5623	2.5623
C4	1.4976	2.5991	2.1944		1.5010	1.0822	2.2266	1.0833	2.2223	2.7451	3.0808	3.4847
C5	1.4976	2.5991	2.1944	1.5010		2.2266	1.0822	2.2223	1.0833	2.7451	3.4847	3.0808
H6	2.2294	3.4965	2.4833	1.0822	2.2266		2.5227	1.8198	3.1048	3.7785	3.8092	4.3551
H7	2.2294	3.4965	2.4833	2.2266	1.0822	2.5227		3.1048	1.8198	3.7785	4.3551	3.8092
H8	2.2165	2.7719	3.0850	1.0833	2.2223	1.8198	3.1048		2.5086	2.5403	3.1362	3.7773
H9	2.2165	2.7719	3.0850	2.2223	1.0833	3.1048	1.8198	2.5086		2.5403	3.7773	3.1362
H10	2.1476	1.0931	3.0858	2.7451	2.7451	3.7785	3.7785	2.5403	2.5403		1.7640	1.7640
H11	2.1566	1.0931	2.5623	3.0808	3.4847	3.8092	4.3551	3.1362	3.7773	1.7640		1.7668
H12	2.1566	1.0931	2.5623	3.4847	3.0808	4.3551	3.8092	3.7773	3.1362	1.7640	1.7668

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.734	C1	C2	H11	111.457
C1	C2	H12	111.457	C1	C4	H5	59.926
C1	C4	H6	118.685	C1	C4	H8	117.467
C1	H5	C4	59.926	C1	H5	H7	118.685
C1	H5	H9	117.467	C2	C1	C3	114.805
C2	C1	C4	120.125	C2	C1	H5	120.125
C3	C1	C4	115.428	C3	C1	H5	115.428
C4	C1	H5	60.148	C4	H5	H7	118.167
C4	H5	H9	117.716	H5	C4	H6	118.167
H5	C4	H8	117.716	H6	C4	H8	114.351
H7	H5	H9	114.351	H10	C2	H11	107.586
H10	C2	H12	107.586	H11	C2	H12	107.839

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBE1PBE/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	-0.062
2	C	-0.295
3	H	0.107
4	C	-0.229
5	C	-0.229
6	H	0.107
7	H	0.107
8	H	0.101
9	H	0.101
10	H	0.089
11	H	0.102
12	H	0.102

	x	y	z	Total
	0.038	0.125	0.000	0.130
CHELPG
AIM
ESP

	x	y	z
x	6.569	-0.513	0.000
y	-0.513	7.283	0.000
z	0.000	0.000	6.727

<r²>	82.909
(<r²>)^1/2	9.105

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBE1PBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)