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	hartrees
Energy at 0K	-157.036222
Energy at 298.15K	-157.044701
HF Energy	-157.036222
Nuclear repulsion energy	123.804305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3151	3115	23.27
2	A'	3070	3035	19.22
3	A'	3063	3028	12.77
4	A'	3025	2991	18.84
5	A'	2957	2923	35.31
6	A'	1463	1446	1.32
7	A'	1452	1435	10.47
8	A'	1376	1360	4.52
9	A'	1350	1334	1.80
10	A'	1205	1192	0.00
11	A'	1177	1163	0.00
12	A'	1010	999	7.94
13	A'	979	968	13.05
14	A'	915	904	3.09
15	A'	780	771	6.11
16	A'	754	745	2.00
17	A'	356	351	0.23
18	A"	3136	3100	0.31
19	A"	3059	3024	25.99
20	A"	3023	2988	27.45
21	A"	1443	1426	2.54
22	A"	1420	1404	3.89
23	A"	1158	1145	0.92
24	A"	1100	1088	0.02
25	A"	1073	1061	4.84
26	A"	1024	1013	2.20
27	A"	854	844	7.80
28	A"	796	787	5.17
29	A"	333	330	0.84
30	A"	219	217	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.347	0.404	0.000
C2	-0.881	1.285	0.000
H3	1.297	0.946	0.000
C4	0.347	-0.902	0.757
C5	0.347	-0.902	-0.757
H6	1.257	-1.209	1.273
H7	1.257	-1.209	-1.273
H8	-0.575	-1.191	1.264
H9	-0.575	-1.191	-1.264
H10	-1.799	0.678	0.000
H11	-0.911	1.933	0.890
H12	-0.911	1.933	-0.890

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5110	1.0937	1.5099	1.5099	2.2476	2.2476	2.2347	2.2347	2.1634	2.1708	2.1708
C2	1.5110		2.2039	2.6202	2.6202	3.5232	3.5232	2.7971	2.7971	1.1013	1.1014	1.1014
H3	1.0937	2.2039		2.2119	2.2119	2.5033	2.5033	3.1100	3.1100	3.1078	2.5771	2.5771
C4	1.5099	2.6202	2.2119		1.5131	1.0907	2.2453	1.0917	2.2400	2.7704	3.1050	3.5121
C5	1.5099	2.6202	2.2119	1.5131		2.2453	1.0907	2.2400	1.0917	2.7704	3.5121	3.1050
H6	2.2476	3.5232	2.5033	1.0907	2.2453		2.5457	1.8330	3.1299	3.8108	3.8369	4.3879
H7	2.2476	3.5232	2.5033	2.2453	1.0907	2.5457		3.1299	1.8330	3.8108	4.3879	3.8369
H8	2.2347	2.7971	3.1100	1.0917	2.2400	1.8330	3.1299		2.5284	2.5667	3.1645	3.8099
H9	2.2347	2.7971	3.1100	2.2400	1.0917	3.1299	1.8330	2.5284		2.5667	3.8099	3.1645
H10	2.1634	1.1013	3.1078	2.7704	2.7704	3.8108	3.8108	2.5667	2.5667		1.7770	1.7770
H11	2.1708	1.1014	2.5771	3.1050	3.5121	3.8369	4.3879	3.1645	3.8099	1.7770		1.7804
H12	2.1708	1.1014	2.5771	3.5121	3.1050	4.3879	3.8369	3.8099	3.1645	1.7770	1.7804

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.845	C1	C2	H11	111.427
C1	C2	H12	111.427	C1	C4	H5	59.930
C1	C4	H6	118.711	C1	C4	H8	117.504
C1	H5	C4	59.930	C1	H5	H7	118.711
C1	H5	H9	117.504	C2	C1	C3	114.629
C2	C1	C4	120.307	C2	C1	H5	120.307
C3	C1	C4	115.392	C3	C1	H5	115.392
C4	C1	H5	60.139	C4	H5	H7	118.254
C4	H5	H9	117.712	H5	C4	H6	118.254
H5	C4	H8	117.712	H6	C4	H8	114.261
H7	H5	H9	114.261	H10	C2	H11	107.556
H10	C2	H12	107.556	H11	C2	H12	107.845

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: PBEPBEultrafine/TZVP

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	-0.101
2	C	-0.352
3	H	0.158
4	C	-0.310
5	C	-0.310
6	H	0.145
7	H	0.145
8	H	0.137
9	H	0.137
10	H	0.106
11	H	0.123
12	H	0.123

	x	y	z	Total
	0.031	0.143	0.000	0.146
CHELPG
AIM
ESP

	x	y	z
x	6.833	-0.522	0.000
y	-0.522	7.622	0.000
z	0.000	0.000	7.050

<r²>	84.172
(<r²>)^1/2	9.175

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: PBEPBEultrafine/TZVP

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)