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	hartrees
Energy at 0K	-156.811820
Energy at 298.15K	-156.820457
HF Energy	-156.116239
Nuclear repulsion energy	124.263723

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3277	3105	18.68
2	A'	3199	3031	13.79
3	A'	3186	3018	10.88
4	A'	3149	2983	16.93
5	A'	3074	2912	24.82
6	A'	1545	1464	0.74
7	A'	1531	1451	6.30
8	A'	1459	1382	2.87
9	A'	1419	1344	2.57
10	A'	1255	1189	0.13
11	A'	1232	1167	0.07
12	A'	1087	1030	5.06
13	A'	1023	969	7.60
14	A'	955	905	2.51
15	A'	813	770	4.79
16	A'	785	743	1.07
17	A'	363	344	0.18
18	A"	3263	3092	0.16
19	A"	3179	3012	16.92
20	A"	3149	2983	23.44
21	A"	1525	1445	1.56
22	A"	1493	1414	1.16
23	A"	1219	1155	0.35
24	A"	1173	1112	0.16
25	A"	1132	1073	3.76
26	A"	1101	1043	0.91
27	A"	903	855	6.96
28	A"	832	788	3.94
29	A"	345	327	0.51
30	A"	230	218	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.350	0.407	0.000
C2	-0.888	1.274	0.000
H3	1.290	0.949	0.000
C4	0.350	-0.896	0.755
C5	0.350	-0.896	-0.755
H6	1.256	-1.199	1.265
H7	1.256	-1.199	-1.265
H8	-0.566	-1.184	1.258
H9	-0.566	-1.184	-1.258
H10	-1.790	0.655	0.000
H11	-0.924	1.916	0.885
H12	-0.924	1.916	-0.885

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5114	1.0850	1.5065	1.5065	2.2364	2.2364	2.2253	2.2253	2.1543	2.1641	2.1641
C2	1.5114		2.2017	2.6105	2.6105	3.5092	3.5092	2.7799	2.7799	1.0939	1.0937	1.0937
H3	1.0850	2.2017		2.2047	2.2047	2.4937	2.4937	3.0945	3.0945	3.0936	2.5726	2.5726
C4	1.5065	2.6105	2.2047		1.5109	1.0826	2.2351	1.0836	2.2308	2.7493	3.0902	3.4962
C5	1.5065	2.6105	2.2047	1.5109		2.2351	1.0826	2.2308	1.0836	2.7493	3.4962	3.0902
H6	2.2364	3.5092	2.4937	1.0826	2.2351		2.5307	1.8218	3.1125	3.7838	3.8211	4.3681
H7	2.2364	3.5092	2.4937	2.2351	1.0826	2.5307		3.1125	1.8218	3.7838	4.3681	3.8211
H8	2.2253	2.7799	3.0945	1.0836	2.2308	1.8218	3.1125		2.5166	2.5424	3.1424	3.7854
H9	2.2253	2.7799	3.0945	2.2308	1.0836	3.1125	1.8218	2.5166		2.5424	3.7854	3.1424
H10	2.1543	1.0939	3.0936	2.7493	2.7493	3.7838	3.7838	2.5424	2.5424		1.7669	1.7669
H11	2.1641	1.0937	2.5726	3.0902	3.4962	3.8211	4.3681	3.1424	3.7854	1.7669		1.7700
H12	2.1641	1.0937	2.5726	3.4962	3.0902	4.3681	3.8211	3.7854	3.1424	1.7669	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.535	C1	C2	H11	111.332
C1	C2	H12	111.332	C1	C4	H5	59.903
C1	C4	H6	118.570	C1	C4	H8	117.512
C1	H5	C4	59.903	C1	H5	H7	118.570
C1	H5	H9	117.512	C2	C1	C3	114.993
C2	C1	C4	119.768	C2	C1	H5	119.768
C3	C1	C4	115.622	C3	C1	H5	115.622
C4	C1	H5	60.194	C4	H5	H7	118.099
C4	H5	H9	117.649	H5	C4	H6	118.099
H5	C4	H8	117.649	H6	C4	H8	114.485
H7	H5	H9	114.485	H10	C2	H11	107.732
H10	C2	H12	107.732	H11	C2	H12	108.022

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: QCISD/6-31G(2df,p)

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/6-31G(2df,p)

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)