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	hartrees
Energy at 0K	-157.245494
Energy at 298.15K	-157.254041
HF Energy	-157.245494
Nuclear repulsion energy	123.749974

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3219	3113	36.51
2	A'	3138	3035	23.13
3	A'	3125	3023	18.16
4	A'	3086	2985	26.65
5	A'	3015	2917	44.75
6	A'	1511	1461	1.07
7	A'	1493	1444	6.81
8	A'	1417	1370	2.66
9	A'	1383	1338	3.47
10	A'	1230	1190	0.04
11	A'	1206	1166	0.05
12	A'	1038	1004	3.59
13	A'	1000	967	10.79
14	A'	931	900	2.10
15	A'	791	766	5.98
16	A'	761	736	0.88
17	A'	354	342	0.21
18	A"	3203	3099	0.36
19	A"	3120	3018	33.65
20	A"	3081	2980	38.75
21	A"	1481	1433	1.53
22	A"	1465	1417	1.65
23	A"	1186	1147	0.58
24	A"	1126	1089	0.00
25	A"	1100	1064	3.02
26	A"	1048	1013	0.96
27	A"	875	846	8.78
28	A"	802	776	3.55
29	A"	335	324	0.49
30	A"	223	216	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.405	0.000
C2	-0.883	1.287	0.000
H3	1.296	0.946	0.000
C4	0.347	-0.903	0.757
C5	0.347	-0.903	-0.757
H6	1.259	-1.208	1.271
H7	1.259	-1.208	-1.271
H8	-0.574	-1.193	1.264
H9	-0.574	-1.193	-1.264
H10	-1.798	0.677	0.000
H11	-0.909	1.933	0.891
H12	-0.909	1.933	-0.891

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5136	1.0921	1.5114	1.5114	2.2463	2.2463	2.2360	2.2360	2.1627	2.1695	2.1695
C2	1.5136		2.2056	2.6234	2.6234	3.5247	3.5247	2.8006	2.8006	1.1000	1.1006	1.1006
H3	1.0921	2.2056		2.2118	2.2118	2.5007	2.5007	3.1095	3.1095	3.1061	2.5750	2.5750
C4	1.5114	2.6234	2.2118		1.5147	1.0895	2.2441	1.0905	2.2402	2.7699	3.1048	3.5125
C5	1.5114	2.6234	2.2118	1.5147		2.2441	1.0895	2.2402	1.0905	2.7699	3.5125	3.1048
H6	2.2463	3.5247	2.5007	1.0895	2.2441		2.5411	1.8326	3.1277	3.8093	3.8352	4.3857
H7	2.2463	3.5247	2.5007	2.2441	1.0895	2.5411		3.1277	1.8326	3.8093	4.3857	3.8352
H8	2.2360	2.8006	3.1095	1.0905	2.2402	1.8326	3.1277		2.5280	2.5677	3.1663	3.8115
H9	2.2360	2.8006	3.1095	2.2402	1.0905	3.1277	1.8326	2.5280		2.5677	3.8115	3.1663
H10	2.1627	1.1000	3.1061	2.7699	2.7699	3.8093	3.8093	2.5677	2.5677		1.7783	1.7783
H11	2.1695	1.1006	2.5750	3.1048	3.5125	3.8352	4.3857	3.1663	3.8115	1.7783		1.7810
H12	2.1695	1.1006	2.5750	3.5125	3.1048	4.3857	3.8352	3.8115	3.1663	1.7783	1.7810

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.682	C1	C2	H11	111.189
C1	C2	H12	111.189	C1	C4	H5	59.928
C1	C4	H6	118.556	C1	C4	H8	117.582
C1	H5	C4	59.928	C1	H5	H7	118.556
C1	H5	H9	117.582	C2	C1	C3	114.682
C2	C1	C4	120.276	C2	C1	H5	120.276
C3	C1	C4	115.377	C3	C1	H5	115.377
C4	C1	H5	60.144	C4	H5	H7	118.100
C4	H5	H9	117.684	H5	C4	H6	118.100
H5	C4	H8	117.684	H6	C4	H8	114.419
H7	H5	H9	114.419	H10	C2	H11	107.812
H10	C2	H12	107.812	H11	C2	H12	108.012

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.679
2	C	0.227
3	H	-0.486
4	C	0.937
5	C	0.937
6	H	-0.486
7	H	-0.486
8	H	-0.475
9	H	-0.475
10	H	-0.214
11	H	-0.078
12	H	-0.078

	x	y	z	Total
	0.050	0.125	0.000	0.134
CHELPG
AIM
ESP

	x	y	z
x	6.976	-0.566	0.000
y	-0.566	7.914	0.000
z	0.000	0.000	7.296

<r²>	84.176
(<r²>)^1/2	9.175

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)