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	hartrees
Energy at 0K	-26.509100
Energy at 298.15K	-26.517947
HF Energy	-26.509100
Nuclear repulsion energy	69.830290

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3073	66.30
2	A'	3286	2999	24.77
3	A'	3265	2979	28.54
4	A'	3217	2935	39.82
5	A'	3132	2858	57.46
6	A'	1641	1497	2.39
7	A'	1634	1491	8.65
8	A'	1563	1426	4.53
9	A'	1518	1385	0.93
10	A'	1328	1212	0.00
11	A'	1304	1190	0.05
12	A'	1185	1081	6.55
13	A'	1065	972	10.94
14	A'	1019	930	8.56
15	A'	863	787	1.96
16	A'	818	746	14.18
17	A'	391	356	0.16
18	A"	3350	3057	0.29
19	A"	3252	2967	39.85
20	A"	3214	2933	64.61
21	A"	1632	1489	2.51
22	A"	1597	1457	3.23
23	A"	1307	1193	0.27
24	A"	1271	1160	1.39
25	A"	1216	1109	3.25
26	A"	1211	1105	3.97
27	A"	928	847	4.46
28	A"	904	825	24.37
29	A"	370	338	0.82
30	A"	219	200	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.348	0.407	0.000
C2	-0.887	1.298	0.000
H3	1.282	0.946	0.000
C4	0.348	-0.911	0.764
C5	0.348	-0.911	-0.764
H6	1.247	-1.213	1.271
H7	1.247	-1.213	-1.271
H8	-0.558	-1.200	1.267
H9	-0.558	-1.200	-1.267
H10	-1.798	0.704	0.000
H11	-0.906	1.937	0.880
H12	-0.906	1.937	-0.880

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5231	1.0778	1.5232	1.5232	2.2471	2.2471	2.2385	2.2385	2.1668	2.1661	2.1661
C2	1.5231		2.1969	2.6438	2.6438	3.5325	3.5325	2.8209	2.8209	1.0878	1.0879	1.0879
H3	1.0778	2.1969		2.2141	2.2141	2.5059	2.5059	3.0980	3.0980	3.0892	2.5586	2.5586
C4	1.5232	2.6438	2.2141		1.5277	1.0756	2.2452	1.0765	2.2430	2.7927	3.1147	3.5200
C5	1.5232	2.6438	2.2141	1.5277		2.2452	1.0756	2.2430	1.0765	2.7927	3.5200	3.1147
H6	2.2471	3.5325	2.5059	1.0756	2.2452		2.5425	1.8054	3.1150	3.8166	3.8365	4.3812
H7	2.2471	3.5325	2.5059	2.2452	1.0756	2.5425		3.1150	1.8054	3.8166	4.3812	3.8365
H8	2.2385	2.8209	3.0980	1.0765	2.2430	1.8054	3.1150		2.5345	2.6022	3.1807	3.8182
H9	2.2385	2.8209	3.0980	2.2430	1.0765	3.1150	1.8054	2.5345		2.6022	3.8182	3.1807
H10	2.1668	1.0878	3.0892	2.7927	2.7927	3.8166	3.8166	2.6022	2.6022		1.7578	1.7578
H11	2.1661	1.0879	2.5586	3.1147	3.5200	3.8365	4.3812	3.1807	3.8182	1.7578		1.7604
H12	2.1661	1.0879	2.5586	3.5200	3.1147	4.3812	3.8365	3.8182	3.1807	1.7578	1.7604

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	111.080	C1	C2	H11	111.012
C1	C2	H12	111.012	C1	C4	H5	59.903
C1	C4	H6	118.674	C1	C4	H8	117.851
C1	H5	C4	59.903	C1	H5	H7	118.674
C1	H5	H9	117.851	C2	C1	C3	114.176
C2	C1	C4	120.421	C2	C1	H5	120.421
C3	C1	C4	115.635	C3	C1	H5	115.635
C4	C1	H5	60.194	C4	H5	H7	118.149
C4	H5	H9	117.882	H5	C4	H6	118.149
H5	C4	H8	117.882	H6	C4	H8	114.044
H7	H5	H9	114.044	H10	C2	H11	107.789
H10	C2	H12	107.789	H11	C2	H12	108.012

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: HF/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	0.015
2	C	-0.490
3	H	0.151
4	C	-0.346
5	C	-0.346
6	H	0.150
7	H	0.150
8	H	0.148
9	H	0.148
10	H	0.133
11	H	0.144
12	H	0.144

	x	y	z	Total
	0.007	0.192	0.000	0.192
CHELPG
AIM
ESP

	x	y	z
x	5.960	-0.339	0.000
y	-0.339	6.622	0.000
z	0.000	0.000	6.286

<r²>	73.081
(<r²>)^1/2	8.549

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: HF/CEP-121G

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)