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	hartrees
Energy at 0K	-157.279887
Energy at 298.15K	-157.288452
HF Energy	-157.279887
Nuclear repulsion energy	124.241371

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3212	3095	30.77
2	A'	3134	3020	21.03
3	A'	3124	3010	16.11
4	A'	3083	2971	24.66
5	A'	3018	2908	39.89
6	A'	1520	1465	1.31
7	A'	1512	1457	7.69
8	A'	1429	1377	3.17
9	A'	1398	1347	2.92
10	A'	1234	1190	0.01
11	A'	1210	1167	0.01
12	A'	1050	1012	8.38
13	A'	1001	965	9.36
14	A'	939	905	3.07
15	A'	795	766	5.55
16	A'	769	741	2.21
17	A'	352	339	0.24
18	A"	3196	3080	0.29
19	A"	3119	3006	30.67
20	A"	3078	2966	35.70
21	A"	1505	1450	1.91
22	A"	1479	1425	2.07
23	A"	1201	1157	0.76
24	A"	1142	1100	0.00
25	A"	1113	1073	4.02
26	A"	1067	1029	1.63
27	A"	875	843	8.89
28	A"	815	786	4.81
29	A"	337	325	0.70
30	A"	224	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.404	0.000
C2	-0.883	1.281	0.000
H3	1.290	0.943	0.000
C4	0.347	-0.899	0.754
C5	0.347	-0.899	-0.754
H6	1.253	-1.203	1.266
H7	1.253	-1.203	-1.266
H8	-0.569	-1.188	1.258
H9	-0.569	-1.188	-1.258
H10	-1.792	0.672	0.000
H11	-0.912	1.924	0.885
H12	-0.912	1.924	-0.885

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5107	1.0861	1.5058	1.5058	2.2368	2.2368	2.2259	2.2259	2.1557	2.1632	2.1632
C2	1.5107		2.1989	2.6146	2.6146	3.5117	3.5117	2.7885	2.7885	1.0941	1.0945	1.0945
H3	1.0861	2.1989		2.2028	2.2028	2.4914	2.4914	3.0948	3.0948	3.0936	2.5678	2.5678
C4	1.5058	2.6146	2.2028		1.5087	1.0836	2.2347	1.0845	2.2297	2.7593	3.0940	3.4992
C5	1.5058	2.6146	2.2028	1.5087		2.2347	1.0836	2.2297	1.0845	2.7593	3.4992	3.0940
H6	2.2368	3.5117	2.4914	1.0836	2.2347		2.5317	1.8221	3.1127	3.7931	3.8217	4.3691
H7	2.2368	3.5117	2.4914	2.2347	1.0836	2.5317		3.1127	1.8221	3.7931	4.3691	3.8217
H8	2.2259	2.7885	3.0948	1.0845	2.2297	1.8221	3.1127		2.5157	2.5566	3.1525	3.7938
H9	2.2259	2.7885	3.0948	2.2297	1.0845	3.1127	1.8221	2.5157		2.5566	3.7938	3.1525
H10	2.1557	1.0941	3.0936	2.7593	2.7593	3.7931	3.7931	2.5566	2.5566		1.7678	1.7678
H11	2.1632	1.0945	2.5678	3.0940	3.4992	3.8217	4.3691	3.1525	3.7938	1.7678		1.7708
H12	2.1632	1.0945	2.5678	3.4992	3.0940	4.3691	3.8217	3.7938	3.1525	1.7678	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.682	C1	C2	H11	111.261
C1	C2	H12	111.261	C1	C4	H5	59.937
C1	C4	H6	118.597	C1	C4	H8	117.562
C1	H5	C4	59.937	C1	H5	H7	118.597
C1	H5	H9	117.562	C2	C1	C3	114.737
C2	C1	C4	120.171	C2	C1	H5	120.171
C3	C1	C4	115.444	C3	C1	H5	115.444
C4	C1	H5	60.127	C4	H5	H7	118.169
C4	H5	H9	117.667	H5	C4	H6	118.169
H5	C4	H8	117.667	H6	C4	H8	114.372
H7	H5	H9	114.372	H10	C2	H11	107.748
H10	C2	H12	107.748	H11	C2	H12	107.987

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: TPSSh/TZVP

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	-0.083
2	C	-0.299
3	H	0.141
4	C	-0.287
5	C	-0.287
6	H	0.131
7	H	0.131
8	H	0.124
9	H	0.124
10	H	0.092
11	H	0.106
12	H	0.106

	x	y	z	Total
	0.032	0.134	0.000	0.138
CHELPG
AIM
ESP

	x	y	z
x	6.592	-0.497	0.000
y	-0.497	7.361	0.000
z	0.000	0.000	6.821

<r²>	83.557
(<r²>)^1/2	9.141

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)