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	hartrees
Energy at 0K	-157.274176
Energy at 298.15K	-157.282769
HF Energy	-157.274176
Nuclear repulsion energy	124.359203

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3103	27.21
2	A'	3130	3028	15.97
3	A'	3123	3022	15.14
4	A'	3074	2974	21.91
5	A'	3016	2918	36.93
6	A'	1513	1464	1.07
7	A'	1501	1452	8.48
8	A'	1425	1379	3.34
9	A'	1398	1353	2.52
10	A'	1233	1193	0.00
11	A'	1210	1170	0.00
12	A'	1049	1015	8.18
13	A'	996	964	6.78
14	A'	944	913	3.20
15	A'	796	770	3.55
16	A'	766	741	4.09
17	A'	366	354	0.17
18	A"	3192	3088	0.26
19	A"	3119	3018	26.34
20	A"	3069	2969	30.86
21	A"	1492	1444	2.15
22	A"	1473	1425	2.66
23	A"	1199	1160	0.60
24	A"	1145	1108	0.10
25	A"	1110	1074	3.80
26	A"	1073	1039	1.01
27	A"	864	836	7.57
28	A"	823	796	5.80
29	A"	346	334	0.58
30	A"	223	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.401	0.000
C2	-0.878	1.285	0.000
H3	1.287	0.937	0.000
C4	0.345	-0.901	0.754
C5	0.345	-0.901	-0.754
H6	1.248	-1.204	1.265
H7	1.248	-1.204	-1.265
H8	-0.568	-1.189	1.258
H9	-0.568	-1.189	-1.258
H10	-1.791	0.687	0.000
H11	-0.904	1.928	0.882
H12	-0.904	1.928	-0.882

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5088	1.0836	1.5042	1.5042	2.2343	2.2343	2.2232	2.2232	2.1556	2.1609	2.1609
C2	1.5088		2.1922	2.6152	2.6152	3.5092	3.5092	2.7920	2.7920	1.0918	1.0921	1.0921
H3	1.0836	2.1922		2.1984	2.1984	2.4876	2.4876	3.0889	3.0889	3.0882	2.5608	2.5608
C4	1.5042	2.6152	2.1984		1.5084	1.0810	2.2326	1.0819	2.2283	2.7664	3.0943	3.4981
C5	1.5042	2.6152	2.1984	1.5084		2.2326	1.0810	2.2283	1.0819	2.7664	3.4981	3.0943
H6	2.2343	3.5092	2.4876	1.0810	2.2326		2.5300	1.8160	3.1086	3.7967	3.8191	4.3647
H7	2.2343	3.5092	2.4876	2.2326	1.0810	2.5300		3.1086	1.8160	3.7967	4.3647	3.8191
H8	2.2232	2.7920	3.0889	1.0819	2.2283	1.8160	3.1086		2.5160	2.5684	3.1566	3.7954
H9	2.2232	2.7920	3.0889	2.2283	1.0819	3.1086	1.8160	2.5160		2.5684	3.7954	3.1566
H10	2.1556	1.0918	3.0882	2.7664	2.7664	3.7967	3.7967	2.5684	2.5684		1.7624	1.7624
H11	2.1609	1.0921	2.5608	3.0943	3.4981	3.8191	4.3647	3.1566	3.7954	1.7624		1.7650
H12	2.1609	1.0921	2.5608	3.4981	3.0943	4.3647	3.8191	3.7954	3.1566	1.7624	1.7650

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.946	C1	C2	H11	111.351
C1	C2	H12	111.351	C1	C4	H5	59.908
C1	C4	H6	118.690	C1	C4	H8	117.637
C1	H5	C4	59.908	C1	H5	H7	118.690
C1	H5	H9	117.637	C2	C1	C3	114.481
C2	C1	C4	120.448	C2	C1	H5	120.448
C3	C1	C4	115.357	C3	C1	H5	115.357
C4	C1	H5	60.183	C4	H5	H7	118.200
C4	H5	H9	117.756	H5	C4	H6	118.200
H5	C4	H8	117.756	H6	C4	H8	114.208
H7	H5	H9	114.208	H10	C2	H11	107.603
H10	C2	H12	107.603	H11	C2	H12	107.806

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYP/aug-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	0.167
2	C	-0.559
3	H	0.274
4	C	-0.669
5	C	-0.669
6	H	0.229
7	H	0.229
8	H	0.224
9	H	0.224
10	H	0.249
11	H	0.151
12	H	0.151

	x	y	z	Total
	0.044	0.133	0.000	0.140
CHELPG
AIM
ESP

	x	y	z
x	6.900	-0.544	0.000
y	-0.544	7.817	0.000
z	0.000	0.000	7.216

<r²>	83.725
(<r²>)^1/2	9.150

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)