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	hartrees
Energy at 0K	-157.273132
Energy at 298.15K	-157.281732
HF Energy	-157.273132
Nuclear repulsion energy	124.359698

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3207	3100	28.34
2	A'	3131	3026	18.07
3	A'	3124	3020	15.61
4	A'	3076	2973	22.48
5	A'	3017	2916	35.99
6	A'	1515	1464	1.03
7	A'	1502	1452	8.12
8	A'	1426	1378	3.43
9	A'	1400	1353	2.50
10	A'	1235	1194	0.00
11	A'	1211	1171	0.00
12	A'	1054	1019	8.58
13	A'	998	965	6.56
14	A'	945	913	3.29
15	A'	798	771	3.47
16	A'	768	742	3.91
17	A'	366	354	0.16
18	A"	3192	3086	0.26
19	A"	3120	3015	27.69
20	A"	3071	2969	31.72
21	A"	1494	1444	2.00
22	A"	1475	1426	2.45
23	A"	1201	1161	0.57
24	A"	1148	1109	0.12
25	A"	1112	1074	4.17
26	A"	1077	1041	0.97
27	A"	867	838	7.55
28	A"	825	798	5.75
29	A"	346	334	0.61
30	A"	224	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.400	0.000
C2	-0.878	1.285	0.000
H3	1.286	0.938	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	-0.567	-1.189	1.259
H9	-0.567	-1.189	-1.259
H10	-1.792	0.688	0.000
H11	-0.903	1.928	0.883
H12	-0.903	1.928	-0.883

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5095	1.0837	1.5036	1.5036	2.2340	2.2340	2.2236	2.2236	2.1560	2.1611	2.1611
C2	1.5095		2.1914	2.6158	2.6158	3.5098	3.5098	2.7939	2.7939	1.0919	1.0922	1.0922
H3	1.0837	2.1914		2.1988	2.1988	2.4885	2.4885	3.0896	3.0896	3.0878	2.5593	2.5593
C4	1.5036	2.6158	2.1988		1.5076	1.0811	2.2323	1.0820	2.2285	2.7672	3.0945	3.4982
C5	1.5036	2.6158	2.1988	1.5076		2.2323	1.0811	2.2285	1.0820	2.7672	3.4982	3.0945
H6	2.2340	3.5098	2.4885	1.0811	2.2323		2.5300	1.8153	3.1088	3.7975	3.8191	4.3648
H7	2.2340	3.5098	2.4885	2.2323	1.0811	2.5300		3.1088	1.8153	3.7975	4.3648	3.8191
H8	2.2236	2.7939	3.0896	1.0820	2.2285	1.8153	3.1088		2.5175	2.5706	3.1581	3.7971
H9	2.2236	2.7939	3.0896	2.2285	1.0820	3.1088	1.8153	2.5175		2.5706	3.7971	3.1581
H10	2.1560	1.0919	3.0878	2.7672	2.7672	3.7975	3.7975	2.5706	2.5706		1.7628	1.7628
H11	2.1611	1.0922	2.5593	3.0945	3.4982	3.8191	4.3648	3.1581	3.7971	1.7628		1.7652
H12	2.1611	1.0922	2.5593	3.4982	3.0945	4.3648	3.8191	3.7971	3.1581	1.7628	1.7652

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.930	C1	C2	H11	111.324
C1	C2	H12	111.324	C1	C4	H5	59.913
C1	C4	H6	118.696	C1	C4	H8	117.704
C1	H5	C4	59.913	C1	H5	H7	118.696
C1	H5	H9	117.704	C2	C1	C3	114.353
C2	C1	C4	120.483	C2	C1	H5	120.483
C3	C1	C4	115.430	C3	C1	H5	115.430
C4	C1	H5	60.174	C4	H5	H7	118.217
C4	H5	H9	117.821	H5	C4	H6	118.217
H5	C4	H8	117.821	H6	C4	H8	114.112
H7	H5	H9	114.112	H10	C2	H11	107.630
H10	C2	H12	107.630	H11	C2	H12	107.828

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYP/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	-0.029
2	C	-0.292
3	H	0.103
4	C	-0.227
5	C	-0.227
6	H	0.102
7	H	0.102
8	H	0.096
9	H	0.096
10	H	0.084
11	H	0.096
12	H	0.096

	x	y	z	Total
	0.041	0.124	0.000	0.131
CHELPG
AIM
ESP

	x	y	z
x	6.611	-0.516	0.000
y	-0.516	7.354	0.000
z	0.000	0.000	6.790

<r²>	83.684
(<r²>)^1/2	9.148

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3LYP/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)