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	hartrees
Energy at 0K	-157.040865
Energy at 298.15K	-157.049338
HF Energy	-157.040865
Nuclear repulsion energy	123.896650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3125	23.30
2	A'	3066	3046	15.86
3	A'	3060	3040	13.87
4	A'	3019	2999	18.87
5	A'	2953	2934	36.81
6	A'	1458	1449	1.26
7	A'	1445	1436	9.46
8	A'	1372	1363	3.97
9	A'	1345	1337	2.08
10	A'	1203	1195	0.01
11	A'	1173	1166	0.01
12	A'	1007	1001	4.25
13	A'	977	970	12.82
14	A'	912	906	2.33
15	A'	777	772	5.97
16	A'	749	744	1.25
17	A'	352	349	0.19
18	A"	3131	3110	0.28
19	A"	3056	3036	25.14
20	A"	3015	2996	26.71
21	A"	1437	1428	2.37
22	A"	1415	1406	3.23
23	A"	1155	1147	0.69
24	A"	1096	1089	0.04
25	A"	1071	1064	3.94
26	A"	1022	1016	1.36
27	A"	854	848	7.09
28	A"	789	784	4.60
29	A"	335	333	0.64
30	A"	219	218	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.404	0.000
C2	-0.880	1.284	0.000
H3	1.296	0.945	0.000
C4	0.347	-0.902	0.756
C5	0.347	-0.902	-0.756
H6	1.257	-1.208	1.271
H7	1.257	-1.208	-1.271
H8	-0.575	-1.189	1.263
H9	-0.575	-1.189	-1.263
H10	-1.797	0.676	0.000
H11	-0.912	1.932	0.889
H12	-0.912	1.932	-0.889

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5098	1.0924	1.5093	1.5093	2.2461	2.2461	2.2327	2.2327	2.1612	2.1695	2.1695
C2	1.5098		2.2029	2.6182	2.6182	3.5205	3.5205	2.7939	2.7939	1.1004	1.1005	1.1005
H3	1.0924	2.2029		2.2096	2.2096	2.5006	2.5006	3.1065	3.1065	3.1053	2.5768	2.5768
C4	1.5093	2.6182	2.2096		1.5124	1.0895	2.2433	1.0905	2.2383	2.7673	3.1031	3.5098
C5	1.5093	2.6182	2.2096	1.5124		2.2433	1.0895	2.2383	1.0905	2.7673	3.5098	3.1031
H6	2.2461	3.5205	2.5006	1.0895	2.2433		2.5427	1.8315	3.1270	3.8069	3.8348	4.3850
H7	2.2461	3.5205	2.5006	2.2433	1.0895	2.5427		3.1270	1.8315	3.8069	4.3850	3.8348
H8	2.2327	2.7939	3.1065	1.0905	2.2383	1.8315	3.1270		2.5264	2.5629	3.1612	3.8061
H9	2.2327	2.7939	3.1065	2.2383	1.0905	3.1270	1.8315	2.5264		2.5629	3.8061	3.1612
H10	2.1612	1.1004	3.1053	2.7673	2.7673	3.8069	3.8069	2.5629	2.5629		1.7755	1.7755
H11	2.1695	1.1005	2.5768	3.1031	3.5098	3.8348	4.3850	3.1612	3.8061	1.7755		1.7783
H12	2.1695	1.1005	2.5768	3.5098	3.1031	4.3850	3.8348	3.8061	3.1612	1.7755	1.7783

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.817	C1	C2	H11	111.468
C1	C2	H12	111.468	C1	C4	H5	59.931
C1	C4	H6	118.715	C1	C4	H8	117.460
C1	H5	C4	59.931	C1	H5	H7	118.715
C1	H5	H9	117.460	C2	C1	C3	114.734
C2	C1	C4	120.276	C2	C1	H5	120.276
C3	C1	C4	115.335	C3	C1	H5	115.335
C4	C1	H5	60.139	C4	H5	H7	118.219
C4	H5	H9	117.705	H5	C4	H6	118.219
H5	C4	H8	117.705	H6	C4	H8	114.311
H7	H5	H9	114.311	H10	C2	H11	107.552
H10	C2	H12	107.552	H11	C2	H12	107.796

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBE/aug-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	0.112
2	C	-0.572
3	H	0.234
4	C	-0.588
5	C	-0.588
6	H	0.196
7	H	0.196
8	H	0.224
9	H	0.224
10	H	0.244
11	H	0.160
12	H	0.160

	x	y	z	Total
	0.047	0.132	0.000	0.140
CHELPG
AIM
ESP

	x	y	z
x	7.199	-0.591	0.000
y	-0.591	8.140	0.000
z	0.000	0.000	7.484

<r²>	84.123
(<r²>)^1/2	9.172

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)