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	hartrees
Energy at 0K	-156.155722
Energy at 298.15K	-156.164552
HF Energy	-156.155722
Nuclear repulsion energy	125.003547

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3350	3037	42.26
2	A'	3278	2971	16.98
3	A'	3267	2962	24.59
4	A'	3210	2910	31.46
5	A'	3153	2858	42.81
6	A'	1645	1491	1.44
7	A'	1616	1465	7.05
8	A'	1551	1406	2.55
9	A'	1508	1367	2.70
10	A'	1323	1200	0.02
11	A'	1294	1173	0.01
12	A'	1167	1057	4.39
13	A'	1061	961	8.87
14	A'	1012	917	4.32
15	A'	849	769	3.53
16	A'	818	741	5.99
17	A'	388	352	0.15
18	A"	3333	3021	0.28
19	A"	3260	2955	34.62
20	A"	3206	2906	45.47
21	A"	1607	1457	1.54
22	A"	1591	1442	2.07
23	A"	1300	1179	0.37
24	A"	1256	1139	0.36
25	A"	1203	1090	4.22
26	A"	1192	1081	0.18
27	A"	934	847	11.77
28	A"	886	803	6.94
29	A"	367	333	0.50
30	A"	238	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.344	0.397	0.000
C2	-0.877	1.281	0.000
H3	1.277	0.931	0.000
C4	0.344	-0.896	0.750
C5	0.344	-0.896	-0.750
H6	1.242	-1.197	1.256
H7	1.242	-1.197	-1.256
H8	-0.560	-1.185	1.252
H9	-0.560	-1.185	-1.252
H10	-1.785	0.688	0.000
H11	-0.897	1.918	0.877
H12	-0.897	1.918	-0.877

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5080	1.0754	1.4946	1.4946	2.2189	2.2189	2.2108	2.2108	2.1491	2.1511	2.1511
C2	1.5080		2.1825	2.6066	2.6066	3.4940	3.4940	2.7840	2.7840	1.0842	1.0845	1.0845
H3	1.0754	2.1825		2.1847	2.1847	2.4720	2.4720	3.0698	3.0698	3.0718	2.5442	2.5442
C4	1.4946	2.6066	2.1847		1.4997	1.0733	2.2182	1.0740	2.2154	2.7580	3.0790	3.4801
C5	1.4946	2.6066	2.1847	1.4997		2.2182	1.0733	2.2154	1.0740	2.7580	3.4801	3.0790
H6	2.2189	3.4940	2.4720	1.0733	2.2182		2.5128	1.8016	3.0881	3.7805	3.7980	4.3398
H7	2.2189	3.4940	2.4720	2.2182	1.0733	2.5128		3.0881	1.8016	3.7805	4.3398	3.7980
H8	2.2108	2.7840	3.0698	1.0740	2.2154	1.8016	3.0881		2.5035	2.5646	3.1443	3.7788
H9	2.2108	2.7840	3.0698	2.2154	1.0740	3.0881	1.8016	2.5035		2.5646	3.7788	3.1443
H10	2.1491	1.0842	3.0718	2.7580	2.7580	3.7805	3.7805	2.5646	2.5646		1.7522	1.7522
H11	2.1511	1.0845	2.5442	3.0790	3.4801	3.7980	4.3398	3.1443	3.7788	1.7522		1.7545
H12	2.1511	1.0845	2.5442	3.4801	3.0790	4.3398	3.7980	3.7788	3.1443	1.7522	1.7545

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.949	C1	C2	H11	111.093
C1	C2	H12	111.093	C1	C4	H5	59.886
C1	C4	H6	118.643	C1	C4	H8	117.861
C1	H5	C4	59.886	C1	H5	H7	118.643
C1	H5	H9	117.861	C2	C1	C3	114.266
C2	C1	C4	120.486	C2	C1	H5	120.486
C3	C1	C4	115.483	C3	C1	H5	115.483
C4	C1	H5	60.227	C4	H5	H7	118.164
C4	H5	H9	117.860	H5	C4	H6	118.164
H5	C4	H8	117.860	H6	C4	H8	114.067
H7	H5	H9	114.067	H10	C2	H11	107.790
H10	C2	H12	107.790	H11	C2	H12	107.979

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HF/Def2TZVPP

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	0.063
2	C	-0.177
3	H	0.033
4	C	-0.118
5	C	-0.118
6	H	0.044
7	H	0.044
8	H	0.037
9	H	0.037
10	H	0.041
11	H	0.057
12	H	0.057

	x	y	z	Total
	0.039	0.133	0.000	0.138
CHELPG
AIM
ESP

	x	y	z
x	6.274	-0.435	0.000
y	-0.435	7.050	0.000
z	0.000	0.000	6.589

<r²>	83.013
(<r²>)^1/2	9.111

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)