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	hartrees
Energy at 0K	-156.727066
Energy at 298.15K	-156.735672
HF Energy	-156.105811
Nuclear repulsion energy	123.316746

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3254	3122	24.17
2	A'	3173	3044	15.72
3	A'	3160	3032	15.03
4	A'	3129	3002	19.68
5	A'	3048	2924	33.31
6	A'	1531	1469	1.06
7	A'	1497	1437	6.47
8	A'	1442	1383	1.91
9	A'	1394	1338	2.83
10	A'	1240	1190	0.14
11	A'	1218	1169	0.08
12	A'	1072	1029	3.27
13	A'	1013	972	8.83
14	A'	943	904	1.90
15	A'	804	772	6.01
16	A'	775	744	1.22
17	A'	361	347	0.23
18	A"	3241	3109	0.21
19	A"	3152	3024	19.80
20	A"	3128	3001	29.67
21	A"	1490	1429	1.56
22	A"	1465	1405	1.38
23	A"	1200	1151	0.45
24	A"	1154	1107	0.18
25	A"	1114	1069	3.17
26	A"	1079	1035	0.78
27	A"	892	856	8.23
28	A"	821	788	3.68
29	A"	342	328	0.47
30	A"	229	220	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	0.409	0.000
C2	-0.890	1.284	0.000
H3	1.302	0.956	0.000
C4	0.350	-0.903	0.761
C5	0.350	-0.903	-0.761
H6	1.267	-1.209	1.276
H7	1.267	-1.209	-1.276
H8	-0.577	-1.193	1.269
H9	-0.577	-1.193	-1.269
H10	-1.804	0.661	0.000
H11	-0.923	1.933	0.895
H12	-0.923	1.933	-0.895

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5176	1.0980	1.5168	1.5168	2.2554	2.2554	2.2442	2.2442	2.1688	2.1780	2.1780
C2	1.5176		2.2165	2.6268	2.6268	3.5349	3.5349	2.8005	2.8005	1.1061	1.1060	1.1060
H3	1.0980	2.2165		2.2231	2.2231	2.5133	2.5133	3.1242	3.1242	3.1201	2.5898	2.5898
C4	1.5168	2.6268	2.2231		1.5213	1.0954	2.2542	1.0965	2.2500	2.7687	3.1114	3.5220
C5	1.5168	2.6268	2.2231	1.5213		2.2542	1.0954	2.2500	1.0965	2.7687	3.5220	3.1114
H6	2.2554	3.5349	2.5133	1.0954	2.2542		2.5514	1.8445	3.1427	3.8153	3.8486	4.4023
H7	2.2554	3.5349	2.5133	2.2542	1.0954	2.5514		3.1427	1.8445	3.8153	4.4023	3.8486
H8	2.2442	2.8005	3.1242	1.0965	2.2500	1.8445	3.1427		2.5376	2.5597	3.1667	3.8172
H9	2.2442	2.8005	3.1242	2.2500	1.0965	3.1427	1.8445	2.5376		2.5597	3.8172	3.1667
H10	2.1688	1.1061	3.1201	2.7687	2.7687	3.8153	3.8153	2.5597	2.5597		1.7871	1.7871
H11	2.1780	1.1060	2.5898	3.1114	3.5220	3.8486	4.4023	3.1667	3.8172	1.7871		1.7905
H12	2.1780	1.1060	2.5898	3.5220	3.1114	4.4023	3.8486	3.8172	3.1667	1.7871	1.7905

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.525	C1	C2	H11	111.263
C1	C2	H12	111.263	C1	C4	H5	59.902
C1	C4	H6	118.513	C1	C4	H8	117.456
C1	H5	C4	59.902	C1	H5	H7	118.513
C1	H5	H9	117.456	C2	C1	C3	114.912
C2	C1	C4	119.916	C2	C1	H5	119.916
C3	C1	C4	115.537	C3	C1	H5	115.537
C4	C1	H5	60.197	C4	H5	H7	118.049
C4	H5	H9	117.610	H5	C4	H6	118.049
H5	C4	H8	117.610	H6	C4	H8	114.607
H7	H5	H9	114.607	H10	C2	H11	107.778
H10	C2	H12	107.778	H11	C2	H12	108.086

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: QCISD/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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All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)