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	hartrees
Energy at 0K	-27.346343
Energy at 298.15K	-27.354904
HF Energy	-27.346343
Nuclear repulsion energy	69.158052

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3197	3115	58.67
2	A'	3108	3029	26.73
3	A'	3093	3014	29.63
4	A'	3055	2977	30.15
5	A'	2973	2897	52.69
6	A'	1522	1483	6.62
7	A'	1508	1469	4.92
8	A'	1436	1400	5.30
9	A'	1396	1361	2.12
10	A'	1226	1195	0.02
11	A'	1210	1179	0.01
12	A'	1059	1032	16.35
13	A'	987	962	5.49
14	A'	939	915	5.71
15	A'	792	772	2.48
16	A'	752	733	9.07
17	A'	362	352	0.16
18	A"	3178	3097	0.32
19	A"	3083	3004	41.46
20	A"	3053	2975	53.44
21	A"	1516	1477	3.24
22	A"	1479	1441	3.13
23	A"	1194	1164	0.81
24	A"	1146	1116	0.56
25	A"	1108	1079	7.01
26	A"	1083	1055	1.57
27	A"	841	820	1.67
28	A"	825	804	18.38
29	A"	342	333	0.99
30	A"	209	203	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.351	0.414	0.000
C2	-0.893	1.307	0.000
H3	1.297	0.958	0.000
C4	0.351	-0.919	0.772
C5	0.351	-0.919	-0.772
H6	1.260	-1.225	1.285
H7	1.260	-1.225	-1.285
H8	-0.567	-1.209	1.280
H9	-0.567	-1.209	-1.280
H10	-1.812	0.703	0.000
H11	-0.917	1.953	0.890
H12	-0.917	1.953	-0.890

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5310	1.0908	1.5404	1.5404	2.2727	2.2727	2.2623	2.2623	2.1822	2.1832	2.1832
C2	1.5310		2.2171	2.6637	2.6637	3.5631	3.5631	2.8416	2.8416	1.0996	1.0997	1.0997
H3	1.0908	2.2171		2.2389	2.2389	2.5337	2.5337	3.1320	3.1320	3.1190	2.5848	2.5848
C4	1.5404	2.6637	2.2389		1.5439	1.0878	2.2698	1.0887	2.2669	2.8113	3.1411	3.5516
C5	1.5404	2.6637	2.2389	1.5439		2.2698	1.0878	2.2669	1.0887	2.8113	3.5516	3.1411
H6	2.2727	3.5631	2.5337	1.0878	2.2698		2.5704	1.8268	3.1495	3.8476	3.8722	4.4235
H7	2.2727	3.5631	2.5337	2.2698	1.0878	2.5704		3.1495	1.8268	3.8476	4.4235	3.8722
H8	2.2623	2.8416	3.1320	1.0887	2.2669	1.8268	3.1495		2.5607	2.6163	3.2051	3.8508
H9	2.2623	2.8416	3.1320	2.2669	1.0887	3.1495	1.8268	2.5607		2.6163	3.8508	3.2051
H10	2.1822	1.0996	3.1190	2.8113	2.8113	3.8476	3.8476	2.6163	2.6163		1.7759	1.7759
H11	2.1832	1.0997	2.5848	3.1411	3.5516	3.8722	4.4235	3.2051	3.8508	1.7759		1.7792
H12	2.1832	1.0997	2.5848	3.5516	3.1411	4.4235	3.8722	3.8508	3.2051	1.7759	1.7792

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.047	C1	C2	H11	111.121
C1	C2	H12	111.121	C1	C4	H5	59.924
C1	C4	H6	118.692	C1	C4	H8	117.709
C1	H5	C4	59.924	C1	H5	H7	118.692
C1	H5	H9	117.709	C2	C1	C3	114.443
C2	C1	C4	120.283	C2	C1	H5	120.283
C3	C1	C4	115.567	C3	C1	H5	115.567
C4	C1	H5	60.151	C4	H5	H7	118.151
C4	H5	H9	117.835	H5	C4	H6	118.151
H5	C4	H8	117.835	H6	C4	H8	114.138
H7	H5	H9	114.138	H10	C2	H11	107.705
H10	C2	H12	107.705	H11	C2	H12	107.985

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYP/CEP-121G

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	0.050
2	C	-0.523
3	H	0.148
4	C	-0.335
5	C	-0.335
6	H	0.142
7	H	0.142
8	H	0.142
9	H	0.142
10	H	0.137
11	H	0.146
12	H	0.146

	x	y	z	Total
	0.007	0.171	0.000	0.171
CHELPG
AIM
ESP

	x	y	z
x	6.432	-0.427	0.000
y	-0.427	7.129	0.000
z	0.000	0.000	6.680

<r²>	74.051
(<r²>)^1/2	8.605

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)