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	hartrees
Energy at 0K	-156.365691
Energy at 298.15K	-156.374252
HF Energy	-156.365691
Nuclear repulsion energy	123.419385

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3250	3138	23.79
2	A'	3173	3065	14.22
3	A'	3156	3048	11.70
4	A'	3093	2987	24.33
5	A'	3031	2927	33.12
6	A'	1568	1514	7.64
7	A'	1531	1478	2.91
8	A'	1464	1414	4.33
9	A'	1399	1351	1.69
10	A'	1240	1197	0.24
11	A'	1192	1151	0.01
12	A'	1071	1035	25.51
13	A'	994	960	0.38
14	A'	947	915	6.86
15	A'	796	768	1.70
16	A'	763	736	5.97
17	A'	355	343	0.20
18	A"	3232	3121	0.17
19	A"	3151	3043	22.44
20	A"	3090	2984	32.33
21	A"	1560	1507	2.14
22	A"	1512	1460	3.44
23	A"	1210	1169	0.97
24	A"	1163	1123	1.11
25	A"	1133	1094	6.88
26	A"	1095	1058	3.04
27	A"	852	823	0.96
28	A"	830	801	13.10
29	A"	342	331	1.27
30	A"	222	214	0.01

Atom	x (Å)	y (Å)	z (Å)
C1	0.358	0.423	0.000
C2	-0.908	1.263	0.000
H3	1.292	0.979	0.000
C4	0.358	-0.898	0.766
C5	0.358	-0.898	-0.766
H6	1.271	-1.198	1.270
H7	1.271	-1.198	-1.270
H8	-0.563	-1.178	1.268
H9	-0.563	-1.178	-1.268
H10	-1.794	0.615	0.000
H11	-0.955	1.905	0.890
H12	-0.955	1.905	-0.890

	C1	C2	H3	C4	C5	H6	H7	H8	H9	H10	H11	H12
C1		1.5191	1.0868	1.5267	1.5267	2.2524	2.2524	2.2404	2.2404	2.1603	2.1705	2.1705
C2	1.5191		2.2176	2.6187	2.6187	3.5235	3.5235	2.7726	2.7726	1.0983	1.0983	1.0983
H3	1.0868	2.2176		2.2317	2.2317	2.5204	2.5204	3.1147	3.1147	3.1070	2.5877	2.5877
C4	1.5267	2.6187	2.2317		1.5317	1.0850	2.2510	1.0857	2.2500	2.7392	3.0969	3.5098
C5	1.5267	2.6187	2.2317	1.5317		2.2510	1.0850	2.2500	1.0857	2.7392	3.5098	3.0969
H6	2.2524	3.5235	2.5204	1.0850	2.2510		2.5394	1.8337	3.1307	3.7801	3.8370	4.3869
H7	2.2524	3.5235	2.5204	2.2510	1.0850	2.5394		3.1307	1.8337	3.7801	4.3869	3.8370
H8	2.2404	2.7726	3.1147	1.0857	2.2500	1.8337	3.1307		2.5356	2.5173	3.1304	3.7836
H9	2.2404	2.7726	3.1147	2.2500	1.0857	3.1307	1.8337	2.5356		2.5173	3.7836	3.1304
H10	2.1603	1.0983	3.1070	2.7392	2.7392	3.7801	3.7801	2.5173	2.5173		1.7779	1.7779
H11	2.1705	1.0983	2.5877	3.0969	3.5098	3.8370	4.3869	3.1304	3.7836	1.7779		1.7809
H12	2.1705	1.0983	2.5877	3.5098	3.0969	4.3869	3.8370	3.7836	3.1304	1.7779	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H10	110.215	C1	C2	H11	111.022
C1	C2	H12	111.022	C1	C4	H5	59.890
C1	C4	H6	118.197	C1	C4	H8	117.101
C1	H5	C4	59.890	C1	H5	H7	118.197
C1	H5	H9	117.101	C2	C1	C3	115.646
C2	C1	C4	118.587	C2	C1	H5	118.587
C3	C1	C4	116.269	C3	C1	H5	116.269
C4	C1	H5	60.220	C4	H5	H7	117.669
C4	H5	H9	117.538	H5	C4	H6	117.669
H5	C4	H8	117.538	H6	C4	H8	115.294
H7	H5	H9	115.294	H10	C2	H11	108.072
H10	C2	H12	108.072	H11	C2	H12	108.331

All results from a given calculation for C₄H₈ (methylcyclopropane)

using model chemistry: TPSSh/3-21G*

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	-0.286
2	C	-0.570
3	H	0.216
4	C	-0.410
5	C	-0.410
6	H	0.216
7	H	0.216
8	H	0.214
9	H	0.214
10	H	0.194
11	H	0.203
12	H	0.203

	x	y	z	Total
	0.002	0.091	0.000	0.091
CHELPG
AIM
ESP

	x	y	z
x	5.550	-0.406	0.000
y	-0.406	5.949	0.000
z	0.000	0.000	5.611

<r²>	83.916
(<r²>)^1/2	9.161

All results from a given calculation for C4H8 (methylcyclopropane)

using model chemistry: TPSSh/3-21G*

States and conformations

All results from a given calculation for C₄H₈ (methylcyclopropane)