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	hartrees
Energy at 0K	-157.176611
Energy at 298.15K	-157.185214
HF Energy	-157.176611
Nuclear repulsion energy	124.350830

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3262	3094	26.25
2	A'	3181	3017	17.21
3	A'	3174	3010	18.40
4	A'	3140	2978	18.73
5	A'	3065	2907	34.33
6	A'	1551	1471	1.10
7	A'	1533	1454	8.20
8	A'	1459	1383	3.18
9	A'	1420	1346	2.35
10	A'	1261	1196	0.12
11	A'	1232	1168	0.07
12	A'	1081	1025	5.62
13	A'	1023	970	11.68
14	A'	956	907	3.62
15	A'	815	773	6.41
16	A'	786	746	1.22
17	A'	365	346	0.20
18	A"	3248	3080	0.28
19	A"	3169	3006	25.03
20	A"	3139	2977	29.35
21	A"	1526	1447	2.08
22	A"	1497	1420	2.17
23	A"	1216	1153	0.54
24	A"	1160	1100	0.34
25	A"	1127	1069	5.43
26	A"	1086	1030	1.85
27	A"	903	856	7.27
28	A"	830	787	5.29
29	A"	344	326	0.80
30	A"	227	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.401	0.000
C2	-0.878	1.282	0.000
H3	1.289	0.942	0.000
C4	0.345	-0.899	0.752
C5	0.345	-0.899	-0.752
H6	1.252	-1.203	1.267
H7	1.252	-1.203	-1.267
H8	-0.570	-1.190	1.260
H9	-0.570	-1.190	-1.260
H10	-1.793	0.680	0.000
H11	-0.905	1.926	0.886
H12	-0.905	1.926	-0.886

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5077	1.0879	1.5023	1.5023	2.2357	2.2357	2.2262	2.2262	2.1561	2.1621	2.1621
C2	1.5077		2.1939	2.6119	2.6119	3.5094	3.5094	2.7918	2.7918	1.0952	1.0952	1.0952
H3	1.0879	2.1939		2.2016	2.2016	2.4912	2.4912	3.0965	3.0965	3.0931	2.5631	2.5631
C4	1.5023	2.6119	2.2016		1.5043	1.0853	2.2336	1.0862	2.2292	2.7625	3.0929	3.4972
C5	1.5023	2.6119	2.2016	1.5043		2.2336	1.0853	2.2292	1.0862	2.7625	3.4972	3.0929
H6	2.2357	3.5094	2.4912	1.0853	2.2336		2.5334	1.8215	3.1144	3.7969	3.8195	4.3676
H7	2.2357	3.5094	2.4912	2.2336	1.0853	2.5334		3.1144	1.8215	3.7969	4.3676	3.8195
H8	2.2262	2.7918	3.0965	1.0862	2.2292	1.8215	3.1144		2.5191	2.5649	3.1565	3.7980
H9	2.2262	2.7918	3.0965	2.2292	1.0862	3.1144	1.8215	2.5191		2.5649	3.7980	3.1565
H10	2.1561	1.0952	3.0931	2.7625	2.7625	3.7969	3.7969	2.5649	2.5649		1.7676	1.7676
H11	2.1621	1.0952	2.5631	3.0929	3.4972	3.8195	4.3676	3.1565	3.7980	1.7676		1.7711
H12	2.1621	1.0952	2.5631	3.4972	3.0929	4.3676	3.8195	3.7980	3.1565	1.7676	1.7711

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.866	C1	C2	H11	111.338
C1	C2	H12	111.338	C1	C4	H5	59.955
C1	C4	H6	118.654	C1	C4	H8	117.746
C1	H5	C4	59.955	C1	H5	H7	118.654
C1	H5	H9	117.746	C2	C1	C3	114.423
C2	C1	C4	120.395	C2	C1	H5	120.395
C3	C1	C4	115.488	C3	C1	H5	115.488
C4	C1	H5	60.089	C4	H5	H7	118.301
C4	H5	H9	117.850	H5	C4	H6	118.301
H5	C4	H8	117.850	H6	C4	H8	114.028
H7	H5	H9	114.028	H10	C2	H11	107.607
H10	C2	H12	107.607	H11	C2	H12	107.910

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: mPW1PW91/6-31G*

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	-0.136
2	C	-0.521
3	H	0.172
4	C	-0.367
5	C	-0.367
6	H	0.178
7	H	0.178
8	H	0.176
9	H	0.176
10	H	0.165
11	H	0.173
12	H	0.173

	x	y	z	Total
	0.025	0.102	0.000	0.105
CHELPG
AIM
ESP

	x	y	z
x	5.788	-0.395	0.000
y	-0.395	6.230	0.000
z	0.000	0.000	5.837

<r²>	83.106
(<r²>)^1/2	9.116

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: mPW1PW91/6-31G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)