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	hartrees
Energy at 0K	-157.060851
Energy at 298.15K	-157.069464
HF Energy	-156.856406
Nuclear repulsion energy	124.192891

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3242	3242	36.31
2	A'	3163	3163	22.09
3	A'	3152	3152	17.40
4	A'	3115	3115	24.21
5	A'	3048	3048	37.53
6	A'	1543	1543	0.87
7	A'	1534	1534	10.82
8	A'	1454	1454	4.50
9	A'	1419	1419	1.60
10	A'	1251	1251	0.03
11	A'	1229	1229	0.02
12	A'	1066	1066	9.65
13	A'	1012	1012	9.25
14	A'	958	958	3.43
15	A'	809	809	3.82
16	A'	780	780	4.31
17	A'	368	368	0.20
18	A"	3227	3227	0.30
19	A"	3146	3146	29.26
20	A"	3113	3113	36.69
21	A"	1527	1527	2.76
22	A"	1497	1497	3.59
23	A"	1217	1217	0.77
24	A"	1160	1160	0.03
25	A"	1128	1128	4.39
26	A"	1078	1078	1.81
27	A"	880	880	8.16
28	A"	836	836	6.09
29	A"	346	346	0.73
30	A"	223	223	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.404	0.000
C2	-0.880	1.283	0.000
H3	1.290	0.941	0.000
C4	0.347	-0.901	0.755
C5	0.347	-0.901	-0.755
H6	1.252	-1.204	1.267
H7	1.252	-1.204	-1.267
H8	-0.568	-1.189	1.260
H9	-0.568	-1.189	-1.260
H10	-1.792	0.681	0.000
H11	-0.910	1.926	0.884
H12	-0.910	1.926	-0.884

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5098	1.0858	1.5072	1.5072	2.2380	2.2380	2.2275	2.2275	2.1569	2.1626	2.1626
C2	1.5098		2.1975	2.6164	2.6164	3.5124	3.5124	2.7926	2.7926	1.0931	1.0932	1.0932
H3	1.0858	2.1975		2.2028	2.2028	2.4914	2.4914	3.0949	3.0949	3.0936	2.5673	2.5673
C4	1.5072	2.6164	2.2028		1.5109	1.0830	2.2365	1.0839	2.2321	2.7653	3.0960	3.5008
C5	1.5072	2.6164	2.2028	1.5109		2.2365	1.0830	2.2321	1.0839	2.7653	3.5008	3.0960
H6	2.2380	3.5124	2.4914	1.0830	2.2365		2.5342	1.8199	3.1143	3.7978	3.8229	4.3697
H7	2.2380	3.5124	2.4914	2.2365	1.0830	2.5342		3.1143	1.8199	3.7978	4.3697	3.8229
H8	2.2275	2.7926	3.0949	1.0839	2.2321	1.8199	3.1143		2.5202	2.5657	3.1565	3.7970
H9	2.2275	2.7926	3.0949	2.2321	1.0839	3.1143	1.8199	2.5202		2.5657	3.7970	3.1565
H10	2.1569	1.0931	3.0936	2.7653	2.7653	3.7978	3.7978	2.5657	2.5657		1.7639	1.7639
H11	2.1626	1.0932	2.5673	3.0960	3.5008	3.8229	4.3697	3.1565	3.7970	1.7639		1.7675
H12	2.1626	1.0932	2.5673	3.5008	3.0960	4.3697	3.8229	3.7970	3.1565	1.7639	1.7675

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.908	C1	C2	H11	111.366
C1	C2	H12	111.366	C1	C4	H5	59.920
C1	C4	H6	118.628	C1	C4	H8	117.627
C1	H5	C4	59.920	C1	H5	H7	118.628
C1	H5	H9	117.627	C2	C1	C3	114.710
C2	C1	C4	120.278	C2	C1	H5	120.278
C3	C1	C4	115.348	C3	C1	H5	115.348
C4	C1	H5	60.159	C4	H5	H7	118.195
C4	H5	H9	117.748	H5	C4	H6	118.195
H5	C4	H8	117.748	H6	C4	H8	114.255
H7	H5	H9	114.255	H10	C2	H11	107.569
H10	C2	H12	107.569	H11	C2	H12	107.882

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B2PLYP=FULL/6-311G*

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: B2PLYP=FULL/6-311G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)