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	hartrees
Energy at 0K	-157.039570
Energy at 298.15K	-157.048052
HF Energy	-157.039570
Nuclear repulsion energy	123.901386

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3148	3127	24.20
2	A'	3069	3048	18.51
3	A'	3062	3041	13.57
4	A'	3021	3000	19.61
5	A'	2955	2935	35.43
6	A'	1460	1450	1.13
7	A'	1447	1437	9.10
8	A'	1374	1364	4.02
9	A'	1348	1338	2.12
10	A'	1205	1197	0.01
11	A'	1175	1167	0.01
12	A'	1012	1005	5.11
13	A'	979	972	12.11
14	A'	913	907	2.53
15	A'	779	774	5.79
16	A'	751	746	1.16
17	A'	352	350	0.19
18	A"	3133	3112	0.28
19	A"	3058	3037	26.24
20	A"	3017	2997	27.51
21	A"	1440	1430	2.23
22	A"	1417	1408	2.92
23	A"	1157	1149	0.65
24	A"	1098	1091	0.04
25	A"	1073	1065	4.42
26	A"	1026	1019	1.35
27	A"	856	850	6.91
28	A"	792	787	4.71
29	A"	335	333	0.69
30	A"	221	219	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.404	0.000
C2	-0.880	1.284	0.000
H3	1.296	0.945	0.000
C4	0.347	-0.902	0.756
C5	0.347	-0.902	-0.756
H6	1.256	-1.208	1.271
H7	1.256	-1.208	-1.271
H8	-0.575	-1.190	1.263
H9	-0.575	-1.190	-1.263
H10	-1.797	0.676	0.000
H11	-0.912	1.932	0.889
H12	-0.912	1.932	-0.889

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5099	1.0923	1.5091	1.5091	2.2458	2.2458	2.2327	2.2327	2.1615	2.1698	2.1698
C2	1.5099		2.2025	2.6183	2.6183	3.5205	3.5205	2.7944	2.7944	1.1004	1.1005	1.1005
H3	1.0923	2.2025		2.2097	2.2097	2.5008	2.5008	3.1066	3.1066	3.1051	2.5765	2.5765
C4	1.5091	2.6183	2.2097		1.5119	1.0894	2.2430	1.0904	2.2380	2.7677	3.1036	3.5100
C5	1.5091	2.6183	2.2097	1.5119		2.2430	1.0894	2.2380	1.0904	2.7677	3.5100	3.1036
H6	2.2458	3.5205	2.5008	1.0894	2.2430		2.5425	1.8312	3.1267	3.8071	3.8351	4.3851
H7	2.2458	3.5205	2.5008	2.2430	1.0894	2.5425		3.1267	1.8312	3.8071	4.3851	3.8351
H8	2.2327	2.7944	3.1066	1.0904	2.2380	1.8312	3.1267		2.5262	2.5637	3.1620	3.8066
H9	2.2327	2.7944	3.1066	2.2380	1.0904	3.1267	1.8312	2.5262		2.5637	3.8066	3.1620
H10	2.1615	1.1004	3.1051	2.7677	2.7677	3.8071	3.8071	2.5637	2.5637		1.7754	1.7754
H11	2.1698	1.1005	2.5765	3.1036	3.5100	3.8351	4.3851	3.1620	3.8066	1.7754		1.7781
H12	2.1698	1.1005	2.5765	3.5100	3.1036	4.3851	3.8351	3.8066	3.1620	1.7754	1.7781

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.825	C1	C2	H11	111.484
C1	C2	H12	111.484	C1	C4	H5	59.937
C1	C4	H6	118.711	C1	C4	H8	117.479
C1	H5	C4	59.937	C1	H5	H7	118.711
C1	H5	H9	117.479	C2	C1	C3	114.686
C2	C1	C4	120.289	C2	C1	H5	120.289
C3	C1	C4	115.366	C3	C1	H5	115.366
C4	C1	H5	60.126	C4	H5	H7	118.228
C4	H5	H9	117.715	H5	C4	H6	118.228
H5	C4	H8	117.715	H6	C4	H8	114.289
H7	H5	H9	114.289	H10	C2	H11	107.542
H10	C2	H12	107.542	H11	C2	H12	107.773

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBE/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	-0.042
2	C	-0.283
3	H	0.090
4	C	-0.202
5	C	-0.202
6	H	0.094
7	H	0.094
8	H	0.088
9	H	0.088
10	H	0.085
11	H	0.095
12	H	0.095

	x	y	z	Total
	0.042	0.122	0.000	0.129
CHELPG
AIM
ESP

	x	y	z
x	6.851	-0.561	0.000
y	-0.561	7.601	0.000
z	0.000	0.000	6.978

<r²>	84.044
(<r²>)^1/2	9.168

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)