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	hartrees
Energy at 0K	-157.273114
Energy at 298.15K	-157.281705
HF Energy	-157.273114
Nuclear repulsion energy	124.359934

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3208	3101	28.12
2	A'	3131	3026	17.86
3	A'	3124	3020	15.74
4	A'	3075	2972	22.62
5	A'	3016	2916	36.10
6	A'	1514	1464	0.96
7	A'	1502	1452	8.23
8	A'	1426	1378	3.45
9	A'	1399	1353	2.53
10	A'	1234	1193	0.00
11	A'	1211	1171	0.00
12	A'	1053	1018	8.67
13	A'	998	964	6.41
14	A'	944	912	3.35
15	A'	797	770	3.45
16	A'	768	742	3.95
17	A'	366	353	0.16
18	A"	3193	3086	0.27
19	A"	3119	3016	27.62
20	A"	3070	2968	31.82
21	A"	1493	1443	2.11
22	A"	1474	1425	2.37
23	A"	1200	1160	0.57
24	A"	1148	1110	0.10
25	A"	1111	1074	4.14
26	A"	1076	1041	1.03
27	A"	866	837	7.61
28	A"	825	798	5.68
29	A"	343	331	0.61
30	A"	222	215	0.00

Atom	x (Å)	y (Å)	z (Å)
C1	0.345	0.401	0.000
C2	-0.878	1.285	0.000
H3	1.286	0.938	0.000
C4	0.345	-0.901	0.754
C5	0.345	-0.901	-0.754
H6	1.248	-1.204	1.265
H7	1.248	-1.204	-1.265
H8	-0.568	-1.189	1.258
H9	-0.568	-1.189	-1.258
H10	-1.791	0.687	0.000
H11	-0.904	1.928	0.882
H12	-0.904	1.928	-0.882

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5091	1.0836	1.5039	1.5039	2.2342	2.2342	2.2232	2.2232	2.1558	2.1613	2.1613
C2	1.5091		2.1917	2.6155	2.6155	3.5094	3.5094	2.7926	2.7926	1.0919	1.0922	1.0922
H3	1.0836	2.1917		2.1986	2.1986	2.4880	2.4880	3.0892	3.0892	3.0880	2.5603	2.5603
C4	1.5039	2.6155	2.1986		1.5080	1.0810	2.2324	1.0819	2.2281	2.7668	3.0947	3.4984
C5	1.5039	2.6155	2.1986	1.5080		2.2324	1.0810	2.2281	1.0819	2.7668	3.4984	3.0947
H6	2.2342	3.5094	2.4880	1.0810	2.2324		2.5300	1.8159	3.1085	3.7970	3.8194	4.3650
H7	2.2342	3.5094	2.4880	2.2324	1.0810	2.5300		3.1085	1.8159	3.7970	4.3650	3.8194
H8	2.2232	2.7926	3.0892	1.0819	2.2281	1.8159	3.1085		2.5160	2.5691	3.1574	3.7960
H9	2.2232	2.7926	3.0892	2.2281	1.0819	3.1085	1.8159	2.5160		2.5691	3.7960	3.1574
H10	2.1558	1.0919	3.0880	2.7668	2.7668	3.7970	3.7970	2.5691	2.5691		1.7625	1.7625
H11	2.1613	1.0922	2.5603	3.0947	3.4984	3.8194	4.3650	3.1574	3.7960	1.7625		1.7649
H12	2.1613	1.0922	2.5603	3.4984	3.0947	4.3650	3.8194	3.7960	3.1574	1.7625	1.7649

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.940	C1	C2	H11	111.363
C1	C2	H12	111.363	C1	C4	H5	59.912
C1	C4	H6	118.690	C1	C4	H8	117.653
C1	H5	C4	59.912	C1	H5	H7	118.690
C1	H5	H9	117.653	C2	C1	C3	114.414
C2	C1	C4	120.466	C2	C1	H5	120.466
C3	C1	C4	115.397	C3	C1	H5	115.397
C4	C1	H5	60.177	C4	H5	H7	118.210
C4	H5	H9	117.766	H5	C4	H6	118.210
H5	C4	H8	117.766	H6	C4	H8	114.185
H7	H5	H9	114.185	H10	C2	H11	107.600
H10	C2	H12	107.600	H11	C2	H12	107.794

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: B3LYPultrafine/cc-pVTZ

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	-0.029
2	C	-0.293
3	H	0.103
4	C	-0.227
5	C	-0.227
6	H	0.102
7	H	0.102
8	H	0.096
9	H	0.096
10	H	0.084
11	H	0.096
12	H	0.096

	x	y	z	Total
	0.040	0.124	0.000	0.131
CHELPG
AIM
ESP

	x	y	z
x	6.610	-0.516	0.000
y	-0.516	7.354	0.000
z	0.000	0.000	6.790

<r²>	83.677
(<r²>)^1/2	9.148

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: B3LYPultrafine/cc-pVTZ

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)